DrugBank ID: db15127
DrugCentral: hydrogen
Synonymous :molecular hydrogen

Drug Sentece Context

Table 1. Analysis of context sentence of hydrogen gene in 224 abstracts.

pmid sentence
32022276 Also, during simulations, the CTL epitopes were observed to be binding MHC class I peptide-binding grooves via multiple contacts, with continuous hydrogen bonds and salt bridge anchors, indicating their potential in generating immune responses.
32035997 The analysis of 22 studies reveals that human coronaviruses such as Severe Acute Respiratory Syndrome (SARS) coronavirus, Middle East Respiratory Syndrome (MERS) coronavirus or endemic human coronaviruses (HCoV) can persist on inanimate surfaces like metal, glass or plastic for up to 9 days, but can be efficiently inactivated by surface disinfection procedures with 62-71% ethanol, 0.5% hydrogen peroxide or 0.1% sodium hypochlorite within 1 minute.
32167173 Regarding contact modes, hydrophobic interactions contribute significantly in binding and additional hydrogen bonds were found between theaflavin and RdRp.
32228825 One of the COVID-19 treatments involves inhaling a mixture of gaseous hydrogen and oxygen, obtaining better results than with oxygen alone.
32286242 Results The positive rates of urine occult blood (BLOOD) and proteinuria (PRO) were higher in COVID-19 patients than in healthy controls (p < 0.05); the urine specific gravity (SG) value was lower in patients than in healthy controls (p < 0.05), and the urine potential of hydrogen (pH) value was higher in patients than in healthy controls (p < 0.01).
32293875 In addition, only ritonavir could interact with the oxyanion hole residues N142 and G143 via two hydrogen bond formations.
32304970 Technologies deployed in the US, and for deployment in the Republic of Ireland, are eco-friendly, namely vaporised hydrogen peroxide (VH2O2), such as for filtering facepiece respirators and UV irradiation and High-level liquid disinfection (Actichlor+) is also been pursed in Ireland.
32321407 Hispidin, lepidine E,and folic acid bound tightly in the enzyme, strong hydrogen bonds have been formed (1.69-1.80Å) with the active site residues.This study provides a possible therapeutic strategy for CoViD-19.
32327922 This ‘NAD world’, dependent on hydrogen-based energy, is not widely recognised as it is neither measured nor viewed from a sufficiently multi-genomic or historical perspective.
32353399 The process described extends the life of N95 respirators using vaporized hydrogen peroxide (VHP) disinfection and allows healthcare workers to retain their own N95 respirator across a large metropolitan healthcare system.
32362243 These compounds on MD simulations for 50ns shows strong hydrogen-bonding interactions with the protein active site and remains stable inside the active site.
32363254 A modification of the American Society for Testing and Materials standard quantitative carrier disk test method (ASTM E-2197-11) was used to examine the effectiveness of 3 methods, including ultraviolet-C (UV-C) light, a high-level disinfection cabinet that generates aerosolized peracetic acid and hydrogen peroxide, and dry heat at 70°C for 30 minutes.
32397762 This article describes the safe collection, storage, and decontamination of N95 respirators using hydrogen peroxide vapor (HPV).
32397940 Oolonghomobisflavan-A molecule showed a good number of hydrogen bonds with Mpro and higher MM-PBSA binding energy when compared to all three repurposed drug molecules. during the time of simulation.
32399094 The number of hydrogen bonds between statins and amino acid residues of Mpro were 7, 4, and 3 for rosuvastatin, pravastatin, and atorvastatin, respectively, while other statins had two hydrogen bonds.
32399095 The highest log octanol/water partition coefficient, high number of hydrogen bond donors and acceptors, lowest non-bonded interaction energy between the receptor and the ligand, and high binding affinity were considered for the best ligand for the envelope (mycophenolic acid: log P = 3.00; DG = -10.2567 kcal/mol; pKi = 7.713 µM) and nucleocapsid phosphoprotein (1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid: log P = 2.901; DG = -12.2112 kcal/mol; pKi = 7.885 µM) of SARS-CoV-2.
32406406 Results showed that the most promising methods are those that use hydrogen peroxide vapor, ultraviolet radiation, moist heat, dry heat and ozone gas.
32410504 Among five marine compounds, C-1 (PubChem CID 11170714) exhibited good activity, interacting with the active site and surrounding residues, forming many hydrogen and hydrophobic interactions.
32412033 This review will cover the most commonly described methods for the sterilization of N95 respirators, namely, ultraviolet germicidal irradiation, hydrogen peroxide vaporization, microwave-generated steaming, and dry heating.
32426388 The result showed that narcissoside have high affinity towards 6W63 as it showed thirteen hydrogen bonds with nine amino acids (Arg 188, Glu 166, His 164, Cys 145 (2 bonds), Asn 14 (2 bonds), Cys 44 (2 bonds), His 41 (2 bonds), Gln 192, Thr 190) while X777 showed four hydrogen bonds with amino acids (Gly 143, Cys 145, Glu 166, Ser 144).
32433216 We evaluated the use of hydrogen sulfide (H2S) for the outcome of COVID-19 pneumonia.
32448098 The nCoV RBD was found binding to ACE2 receptor with 11 hydrogen bonds and 1 salt bridge. […] Based on the hydrogen bonding, RMSD and RMSF, total and potential energies, the nCoV was found binding to ACE 2 receptor with higher stability and rigidity.
32450166 The molecular binding was stabilized through four hydrogen bonds with Glu166 and Thr190 as well as hydrophobic interactions via eight residues.
32473179 Physical and chemical methods of decontamination have been tested for treatment of FFRs with ultraviolet germicidal irradiation, sterilization by steam, ethylene oxide and vaporous hydrogen peroxide, demonstrating the most promising results thus far.
32476594 We found that top screened compound binds with protein molecules with good dock score with the help of hydrophobic interactions and hydrogen bonding.
32486229 The high binding affinity of 2 was attributed to the presence of three hydrogen bonds along with different hydrophobic interactions between the drug and the critical amino acids residues of the receptor.
32503918 Analysis of the dynamic trajectories reveals that the binding interface consists of a primarily hydrophobic region and a delicate hydrogen-bonding network in the 2019 novel coronavirus.
32505069 We reviewed the literature concerning the innate response from nasal and oral epithelial cells and their reaction to hydrogen peroxide (H2O2). […] Hydrogen peroxide is produced physiologically by oral bacteria and plays a significant role in the balance of oral microecology since it is an important antimicrobial agent. […] In the epithelial cells, the enzyme superoxide dismutase catalyzes a reaction leading from hydrogen peroxide to the ion superoxide. […] Therefore, nose/mouth/throat washing with hydrogen peroxide may enhance those local innate responses to viral infections and help protect against the current coronavirus pandemic.
32515982 Hydrogen sulfide (H2S) as a novel gasotransmitter has been shown to protect against lung damage via its anti-inflammation, anti-oxidative stress, anti-viral, pro-survival, and anti-aging effects.
32521159 The resulting stable preinsertion state of remdesivir appeared to form hydrogen bonds with the RNA template when aligned with the newly solved cryo-EM structure of SARS-CoV-2 RdRp.
32539372 The interaction energies were decomposed into several contributions, and then the characteristics of hydrogen bonding and dispersion stabilization were made clear. […] From the present FMO study, His41, His163, His164, and Glu166 were found to be the most important amino acid residues of Mpro in interacting with the inhibitor, mainly due to hydrogen bonding.
32551099 Used FFP2 respirators - Model 3 M Aura™ 1862+ - were sterilized using a low temperature process hydrogen peroxide (H2O2), V-PRO® maX Low Temperature, a FDA (Food and Drug Administration) approved method to decontaminate FFP2 respirators.
32552867 Used FFP2 respirators - Model 3 M Aura™ 1862+ - were sterilized using a low temperature process hydrogen peroxide (H2O2), V-PRO® maX Low Temperature, a FDA (Food and Drug Administration) approved method to decontaminate FFP2 respirators.
32572338 Herein, we have successfully developed a decontamination method based on vaporized hydrogen peroxide (VHP). […] We have used a range of concentration of hydrogen peroxide to disinfect PPE (coveralls, face-shields, and N-95 masks). […] Our prototype studies show that a single VHP cycle (7-8% Hydrogen peroxide) could disinfect PPE and PPE housing room of about 1200 cubic feet (length10 ft × breadth 10 ft × height 12 ft) in less than 10 min, as noted by a complete loss of B. stearothermophilus spore revival.
32573351 The top leads were identified based on interaction energies, number of hydrogen bond and other parameters that explain their potency to inhibit SARS-CoV-2.
32599102 Battelle and Duke University have validated hospital protocols to decontaminate respirators using vaporized hydrogen peroxide (VHP) at 30%-35% concentrations. […] To prolong our supply of respirators, we evaluated and implemented VHP decontamination at 59% hydrogen peroxide concentration while detailing the effects of this process on the filtration efficiency and quantitative fit of single-use respirators. […] We have successfully demonstrated that N95 respirator decontamination with VHP at 59% hydrogen peroxide can be safely utilized to decontaminate single-use N95 respirators without significant effects on filtration efficiency or quantitative fit testing.
32601839 This study also enabled the determination of the structural requirements for interactions with the active site of PI4KIIIβ, demonstrating the importance of both acceptor and donor hydrogen bonding groups for forming interactions with binding site residues Val598 and Lys549.
32608097 To evaluate the in vitro inactivation of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) with hydrogen peroxide (H2 O2) and povidone-iodine (PVP-I) oral antiseptic rinses at clinically recommended concentrations and contact times. […] Hydrogen peroxide at the recommended oral rinse concentrations of 1.5% and 3.0% was minimally effective as a viricidal agent after contact times as long as 30 seconds. […] Therefore, preprocedural rinsing with diluted PVP-I in the range of 0.5% to 1.5% may be preferred over hydrogen peroxide during the COVID-19 pandemic.
32614377 UV light, steam, low-dry heat, and commercial sterilization methods with ethylene oxide or vaporized hydrogen peroxide appear to be viable options for successful decontamination.
32619162 The second azurin derived peptide p28, fared the best among the docked proteins. p28 interacted with all the three viral proteins and the host ACE-2 receptor by forming several electrostatic and hydrogen bonds with the S-protein, 3CLpro, and PLpro.
32623176 WHO recommended alcohol based hand sanitizers for frequent hand hygiene, which are mainly made up from ethanol, isopropyl alcohols, hydrogen peroxides in different combinations.
32643529 Interestingly, among the identified NLPs, four bis([1,3]dioxolo)pyran-5-carboxamide derivatives showed ΔGbinding > -56.0 kcal/mol, forming essential short hydrogen bonds with HIS163 and GLY143 amino acids via dioxolane oxygen atoms.
32643552 Further, MD simulation study of 100 ns predicts Withanoside V possess strong binding affinity and hydrogen-bonding interactions with the protein active site and indicates its stability in the active site.
32645473 The objective of this work was to investigate the disinfection of N95 masks artificially contaminated with SARS-CoV-2 and ESKAPE bacteria by using hydrogen peroxide plasma. […] We examined the disinfection capacity of hydrogen peroxide plasma against the SARS-CoV-2 and 2 members of the ESKAPE bacteria (Acinetobacter baumannii and Staphylococcus aureus) through a study of artificial contamination in situ of N95 masks. […] SARS-CoV-2 was not detected in all assays using 5 different concentrations of the virus, and A baumannii and S aureus were not cultivable with inoculums of 102 to 106 CFU after disinfection tests of N95 masks with hydrogen peroxide plasma. […] Disinfection of N95 masks by using the hydrogen peroxide plasma technology can be an alternative for their reuse in a shortage situation.
32652253 Among these decontamination methods, ultraviolet germicidal irradiation and vaporized hydrogen peroxide seem to be the most promising decontamination methods for N95 FFRs, based on their biocidal efficacy, filtration performance, fitting characteristics, and residual chemical toxicity, as well as other practical aspects such as the equipment required for their implementation and the maximum number of decontamination cycles. […] Although all the methods for the decontamination and reuse of N95 FFRs have advantages and disadvantages, ultraviolet germicidal irradiation and vaporized hydrogen peroxide seem to be the most promising methods.
32654247 Using hydrogen-deuterium exchange mass spectrometry, we find evidence that at least part of this putatively disordered domain is structured, potentially forming an α-helix that self-associates and cooperates with the N2b domain to mediate tetramer formation.
32655532 Specifically, we focused on the effects of alcohols, povidone iodine, quaternary ammonium compounds, hydrogen peroxide, sodium hypochlorite (NaOCl), peroxyacetic acid (PAA), chlorine dioxide, ozone, ultraviolet light, metals, and plant-based antimicrobials.
32656305 Disinfectant activity of various biocidal agents against coronaviruses like ethanol (62-71%), sodium hypochlorite (0.1%) and hydrogen peroxide (0.5%) can be regarded effective against 2019-nCoV as well.
32658489 It has a hydrogen bond with the hydroxyl group and is the proton carrier of the thiol of Cys145 at almost zero energy cost that favors the interaction with the inhibitor that acts as a Michael acceptor.
32662915 We have modeled modifications of a known ligand to the SARS-CoV-2 (COVID-19) protease, that can form a covalent adduct, plus additional ligand-protein hydrogen bonds.
32664570 The markers are connected to hydrogen bonding effects upon the corresponding (13C/15N/1H) isotropic chemical shifts of (CO, Namid, Hamid, Hα) VLM backbone nuclei.
32666910 The docking results revealed that the hydrogen bonding and hydrophobic interactions are the major contributing factors in the stabilization of complexes. […] Amino acid residues Phe140, Leu141, Gly143, Asn142, Thr26, Glu166 and Thr190 (hydrogen bonding interactions) and Phe140, Cys145, Cys44, Met49, Leu167, Pro168, Met165, Val42, Leu27 and Ala191 (hydrophobic interactions) formed the binding pocket of COVID-19 main protease.
32668701 The top-ranking compounds are characterized by the presence of multiple bi- and monocyclic rings, many of them being heterocycles and aromatic, which are flexibly linked allowing the ligands to adapt to the geometry of the 3CLpro substrate site and involve a high amount of functional groups enabling hydrogen bond formation with surrounding amino acid residues, including the catalytic dyad residues H41 and C145.
32678809 The recommendations were the following: unrestricted use of personal protection elements, use of extraoral radiographic techniques, use of mouth rinses with 1% hydrogen peroxide or 0.2% iodine povidone, a four-hand technique with ongoing aspiration and the use of absorbable sutures.
32684114 The potency of DB02388 and Cobicistat is attributed to their abilities to form several hydrogen bonds with the essential amino acids inside the active site of Mpro.
32692306 Various noncovalent interactions including hydrogen bonding, hydrophobic interactions, pi-sulfur and pi-pi interactions appear to be dominant in drug-Mpro complexes.
32702590 In addition to the hydrogen bonding and intra-strand stacking between complementary strands as seen in normal base pairs, Remdesivir bound to the terminus of an primer-RNA strand was further stabilized by diagonal π-π stacking with the -1A’ base of the complementary strand and an additional hydrogen bond with an intra-strand base, due to the effect of chemically modified functional group.
32705953 Quantum chemical calculations confirmed MD results and proved the pivotal role of a conserved residue (Glu166) in making permanent hydrogen bond (98% of MD simulations time) with ZINC_252512772. […] Quantum chemical calculations confirmed MD results and proved pivotal role of a conserved residue (Glu166) in making permanent hydrogen bond (98% of MD simulations time) with ZINC_252512772.
32711596 The possible formation of hydrogen bonds, associations through London forces and permanent electric dipole were analyzed.
32715956 The hydrogen bond interactions of 8250, F6355-0442 and F2679-0163 were six, five and three, respectively.
32717853 In this paper, metal decorated single-wall carbon nanotubes (SWCNTs) were evaluated for hydrogen peroxide (H2O2) adsorption for potential use for designing viral inactivation surfaces.
32720256 We found that moist mask heating (65-80°C at 50-85% relative humidity for 20-30 min) and vaporous hydrogen peroxide treatment were supported by the literature to provide consistent viral decontamination without compromising mask seal and filtration efficiency. […] N95 mask reprocessing using either moist heat or vaporous hydrogen peroxide is recommended to ensure healthcare worker safety.
32729444 A low level of evidence supported 4 decontamination methods: ultraviolet (UV) germicidal irradiation (9 studies), moist heat (5 studies), microwave-generated steam (4 studies), and hydrogen peroxide vapor (4 studies). […] A low level of evidence supported the use of UV germicidal irradiation, moist heat, microwave-generated steam, and hydrogen peroxide vapor for decontamination and reuse of N95 FFRs.
32744711 A wide spectrum of interactions such as Van der Waals, conventional hydrogen bond, Pi-donor hydrogen bond, Pi-Cation, Pi-sigma, Pi-Pi stacked, Amide-Pi stacked and Pi-Alkyl is detected via docking of RV derivatives and COVID-19 receptors.
32754381 The N95 respirators can be sterilized utilizing vaporized hydrogen peroxide, ultraviolet germicidal irradiation, or dry heat at 70°C-80°C.
32756685 We identify five strong hydrogen bonds and analyze their roles in binding.
32758894 Volcanic eruptions release large amounts of sulphuric acid, hydrogen sulfide, and hydrochloric acid into the atmosphere.
32762417 In silico mutational analysis revealed loss of important intermolecular hydrogen bonds and other non-bonded contacts, critical for molecular recognition of SARS-CoV-2 RBD to ACE2, which is well supported by saturation mutagenesis study of binding interface residues.
32767925 Molecular hydrogen (H2) was long regarded as non-functional in mammalian cells.
32778501 There is no clear evidence, nor are there clear recommendations for the use of one or another antiseptic, although the action of sodium hypochlorite, ethanol and hydrogen peroxide is highlighted in comparison to others such as benzalkonium chloride, chlorhexidine digluconate, povidoeyodine and diluted ethyl alcohol.
32779305 Docking analysis identified lead molecules with favorable binding energy, number of poses and hydrogen bond interactions, which indicates the effective modulation of ACE2 and TMPRSS2 receptors.
32780113 Of the 29 different fitted face mask alternatives tested on 1 man and 1 woman, expired N95 respirators with intact elastic straps and respirators subjected to ethylene oxide and hydrogen peroxide sterilization had unchanged FFE (>95%).
32783196 In the last decades, the endogenous gasotransmitter hydrogen sulfide (H2 S) has emerged as modulator of several biological functions and its deficiency has been associated with different disorders.
32783787 The viricidal activity of common disinfectants (10% bleach, quaternary ammonium sanitizer, 3% hydrogen peroxide, or 70% isopropanol and exposure to heat (50°C, and 70°C) were tested on four 3D-printed materials used in the healthcare setting, including a surgical mask design developed by the Veterans’ Health Administration. […] SARS-CoV-2 and all viruses tested were completely inactivated by a single application of bleach, ammonium quaternary compounds, or hydrogen peroxide.
32786685 Principal component analysis depicted the enhanced movement of protein atoms with a high number of static hydrogen bonds.
32789582 We also show that the most recent compstatin analog (among those we consider) forms a stronger hydrogen bond network with its complement receptor than an earlier analog.
32800824 A single cycle of vaporized hydrogen peroxide (H2O2) successfully removes viral pathogens without affecting airflow resistance or fit, and maintains an initial filter penetration of <5%, with little change in FFR appearance. […] Residual hydrogen peroxide levels following decontamination were within safe limits.
32802981 In the present work, the succinic acid (SA), L-pyroglutamic acid (L-PGA), N-phenyl-thioacetamide (N-NPTA), 2-amino-5-chloropyridine hydrogen succinate (ACPS), epigallocatechine Gallate (EGCG) or KDH and, selenomethionine (SeM) compounds have been proposed as potential antiviral candidates to treatment of COVID-19 based on B3LYP/6-311++G∗∗ calculations and molecular docking.
32805321 To address the shortage of N95 respirators in the wake of the COVID-19 pandemic, some organizations have recommended the decontamination of respirators using vaporized hydrogen peroxide (VHP) sterilizer for up to 10 times.
32810751 Specifically, the structural characteristics, binding modes and SARs of these 3CLpro inhibitors are expounded in detail by division into two categories: peptidomimetic inhibitors mainly utilize electrophilic warhead groups to covalently bind the 3CLpro Cys145 residue and thereby achieve irreversible inhibition effects, whereas nonpeptidic small molecule inhibitors mainly interact with residues in the S1’, S1, S2 and S4 pockets via hydrogen bonds, hydrophobic bonds and van der Waals forces.
32815481 Glutamic acid (Glu166) of Mpro is a key residue to hold and form a stable complex of reported lead compounds by forming hydrogen bonds and salt bridge.
32824072 In particular, HCQ demonstrated a better energy binding with the examined targets compared to CQ, probably due to the hydrogen bonding of the hydroxyl group of HCQ with polar amino acid residues.
32834113 Hydrogen bonds were observed and reported.
32834203 Repeated thermal disinfection could be an important option and likely easier implemented in some situations, at least on the small scale, than UV illumination, irradiation or hydrogen peroxide vapor exposure.
32835010 These include the European Commission’s European Green Deal, Coronavirus Recovery Plan and revamped Hydrogen Strategy; international calls for a green, sustainable and just coronavirus recovery; a global revival of Keynesian supply-side economics; and increasing interest in direct central bank funding of government stimulus programmes.
32837113 The lead molecules showed higher binding affinity compared to the standard inhibitors and exhibited favourable hydrophobic interactions and a good number of hydrogen bonds with their respective targets.
32837219 Interestingly, the anti-migraine drugs such as ergotamine and its derivative, dihydroergotamine were found to bind to all the three target enzymes within the Cys-His catalytic dyad cleft with lower binding energies as compared to the control inhibitors (α-ketoamide 13b, SG85 and GC813) and the molecules are held within the pocket through a good number of hydrogen bonds and hydrophobic interactions.
32845869 The final search recognized that five groups of disinfectants include: chlorine containing disinfectants, alcohol, UV irradiation, Hydrogen peroxide, and other disinfectant were used against SARS-CoV-2 in different environments. […] Furthermore, after the using of operating room for COVID-19 patients, hydrogen peroxide and UV irradiation should be used for 24 h before it can be used again.
32848162 Notably, a stable salt bridge between Lys417 of SARS-CoV-2 S protein and Asp30 of ACE2 as well as three stable hydrogen bonds between Tyr449, Gln493 and Gln498 of SARS-CoV-2 and Asp38, Glu35 and Lys353 of ACE2 were observed, which were absent in the ACE2-SARS-CoV interface.
32859008 Several key preferences for strong binding to the four subsites (S1, S1’, S2, and S4) were identified, such as accessing hydrogen binding hotspots, hydrophobic patches, and utilization of primarily aliphatic instead of aromatic substituents.
32859459 Although there is still no clinical evidence that they can prevent the transmission of SARS-CoV-2, preoperative antimicrobial mouth rinses with chlorhexidine gluconate (CHX), cetylpyridinium chloride (CPC), povidone-iodine (PVP-I), and hydrogen peroxide (H2O2) have been recommended to reduce the number of microorganisms in aerosols and drops during oral procedures.
32861974 The binding modes of each complex illustrated between the drugs and compounds interacted with the functional group of amino acids in the binding pocket via hydrophilic, hydrophobic, and hydrogen bond interactions using the molecular dynamics simulation technique.
32863711 A shift in the chemical regime after mobility restrictions was evaluated in light of the magnitude of radical losses to nitric acid and to hydrogen peroxide.
32866803 NBO analysis reveals the formation of two strong stable hydrogen bonded N-H···N intermolecular interactions and weak intramolecular interactions C-H···O and N-H···O. […] The red shift in N-H stretching frequency exposed from IR substantiate the formation of N-H···N intermolecular hydrogen bond.
32868801 We observed hyperpolarized proton signals from whole structures, due to the unprecedented long-distance polarization transfer by para-hydrogen.
32873176 The molecular dynamics simulation of nsp12-streptolydigin and nsp12-VXR complexes shows that these two complexes are stable and the number of hydrogen bonds as a function of time, after 30 ns of simulation, varies between 0 and 6 for nsp12-streptolydigin complex and between 0 and 4 for nsp12-VXR complex.
32875166 The leads also establish a network of hydrogen bonds and hydrophobic interactions with the key residues lining the active site pockets.
32876748 In this context, preprocedural mouthrinses with hydrogen peroxide have been recommended before conducting intraoral procedures. […] Therefore, the aim of this study was to investigate the effects of a 1% hydrogen peroxide mouthrinse on reducing the intraoral SARS-CoV-2 load. […] Intraoral viral load was determined by RT-PCR at baseline, whereupon patients had to gargle mouth and throat with 20 mL of 1% hydrogen peroxide for 30 s. […] The hydrogen peroxide mouthrinse led to no significant reduction of intraoral viral load. […] A 1% hydrogen peroxide mouthrinse does not reduce the intraoral viral load in SARS-CoV-2-positive subjects. […] The recommendation of a preprocedural mouthrinse with hydrogen peroxide before intraoral procedures is questionable and thus should not be supported any longer, but strict infection prevention regimens are of paramount importance.
32881014 Among these, hydrogen peroxide, initially tested by two of us for tolerability, showed both good performance and acceptable side effects (burning sensation for 15-20 s).
32889638 New chemical treatments that are proposed include stannous chloride, inducers of the gasotransmitter hydrogen sulfide such as sodium thiosulfate and inducers of the cytoprotective stress protein heme oxygenase.
32902889 In comparison with SARS-CoV PLpro , in SARS-CoV-2, the PLpro had a conserved catalytic triad of C111, H278, and D293, with a slightly lower number of polar interface residues and of hydrogen bonds, a higher number of buried interface sizes, and a lower number of residues that interact with ubiquitin and PLpro .
32905881 Elevated Se intake and selenoprotein expression levels have been associated with impaired hydrogen peroxide-dependent signaling by insulin, leading to hyperglycemia and insulin resistance.
32919683 Nanomotors, multimetallic systems are biologically inspired self-propelled tiny engines able to perform difficult tasks of transporting cargos from one end to another in presence of hydrogen peroxide fuel. […] Hydrogen peroxide is toxic to mankind; biohybrid motors give an extra edge of eliminating hydrogen peroxide as fuel for self-propulsion, this can be used for smart drug delivery by reducing toxicities as compared to artificial nanomotors.
32921540 Of the YouTube videos that met inclusion criteria, 27% discussed the use of at least 96% ethanol or 99.8% isopropyl alcohol, 4.1% incorporated 3% hydrogen peroxide, 82% used glycerol or an alternative humectant, and 4.1% specified the need for distilled or previously boiled water.
32924219 Herein it is a therapeutic based on catalase, an antioxidant enzyme that can effectively breakdown hydrogen peroxide and minimize the downstream reactive oxygen species, which are excessively produced resulting from the infection and inflammatory process, is reported.
32924825 Dex showed stronger affinity to its theoretical (glucocorticoid) receptor with a superior docking score of -14.7 and a good binding energy value of -147.48 kcal/mol; while short hydrogen bond distances were observed in both Mpro and IL-6 when compared to glucocorticoid receptor.
32926254 X-ray structure analysis proved the anti-form of the obtained compounds, which were stabilized by the formation hydrogen bond.
32928313 1- To compare the effectiveness of 1% Hydrogen peroxide, 0.2% Povidone-Iodine, 2% hypertonic saline and a novel solution Neem extract (Azardirachta indica) in reducing intra-oral viral load in COVID-19 positive patients. […] 2- To determine the salivary cytokine profiles of IL-2, IL-4, IL-6, IL-10, TNF-α, IFN-γ and IL- 17 among COVID-19 patients subjected to 1% Hydrogen peroxide, 0.2% Povidone-Iodine, 2% hypertonic saline or Neem extract (Azardirachta indica) based gargles. […] Group B (n=10) patients will be subjected to 10 ml gargle and nasal lavage using 1% Hydrogen peroxide (HP® by Karachi Chemicals Products Inc. 
32936948 The interventions included in these trials are ArtemiC (artemisinin, curcumin, frankincense and vitamin C), Citrox (a bioflavonoid), cetylpyridinium chloride, chlorhexidine, chlorine dioxide, essential oils, hydrogen peroxide, hypertonic saline, Kerecis spray (omega 3 viruxide - containing neem oil and St John’s wort), neem extract, nitric oxide releasing solution, povidone iodine and saline with baby shampoo.
32956664 This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme.
32960159 The strong network of hydrogen bonds and hydrophobic interactions along with van der Waals interactions inhibit receptors, which are essential to the entry and replication of the SARS-CoV-2.
32965370 The following agents were studied: alcohol 62-71%, hydrogen peroxide 0.5%, sodium hypochlorite 0.1%, benzalkonium chloride 0.05-0.2%, povidone-iodine 10%, and chlorhexidine digluconate 0.02%, on metal, aluminum, wood, paper, glass, plastic, PVC, silicone, latex (gloves), disposable gowns, ceramic, and Teflon surfaces.
32986926 The magnified infectious power of the SARS-CoV-2 virus compared to its precursor SARS-CoV is intimately linked to an enhanced ability in the mutated virus to find available hydrogen bond sites in the host cells. […] We pinpoint the specific residue (in the virus) to residue (in the cell) contacts during the initial recognition and binding and show that the virus· · · cell interaction is mainly due to an extensive network of hydrogen bonds and to a large surface of non-covalent interactions.
32993497 Hydrogen sulfide (H2S) is a natural defence against the infections from enveloped RNA viruses and is likely involved also in Covid 19.
33002929 The most promising techniques utilize heat, hydrogen peroxide, microwave generated steam, or ultraviolet light.
33006576 To experimentally determine the protonation states of the catalytic site and of the other residues in the substrate-binding cavity, and to visualize the hydrogen-bonding networks throughout the enzyme, room-temperature neutron and X-ray data were collected from a large H/D-exchanged crystal of ligand-free (apo) 3CL Mpro.
33027419 Also, the importance of the hydrogen bond and π-based interactions was evidenced for the presumed active sites.
33028441 Vaporised hydrogen peroxide and ultraviolet germicidal irradiation were highlighted as the most promising reprocessing methods, but evidence on the relative efficacy and safety of different methods was limited.
33029275 Molecular hydrogen (H2) is a biologically active gas that is widely used in the healthcare sector.
33036548 Binding energies like hydrogen bonding, hydrophobic and electrostatic interactions of the complexes were determined after MD simulations.
33040749 A multidisciplinary pragmatic study was conducted to evaluate the use of an ultrasonic room high-level disinfection system (HLDS) that generates aerosolized peracetic acid (PAA) and hydrogen peroxide for decontamination of large numbers of N95 respirators. […] PAA and hydrogen peroxide off-gassing from treated masks were also assessed. […] There was no detectable off-gassing of PAA and hydrogen peroxide from the treated masks at 20 and 60 minutes after the disinfection cycle respectively.
33058941 The indication of preoperative mouthwash containing 1% hydrogen peroxide for reducing the viral load of SARS-CoV-2 in saliva prior to oral procedures has been significantly disseminated through several citations and influenced various dental associations in the elaboration of dental care protocols during this pandemic period, including patients admitted to hospital wards and intensive care units. […] To Our aim was to perform a systematic review to answer the following question: does hydrogen peroxide mouthwash (at any concentration) have a virucidal effect? […] The Cochrane, LILACS, PubMed, Scopus, and Embase databases were searched by using the following key-words: ‘hydrogen peroxide’, ‘mouthwash’, ‘mouth rinse’, ‘rinse’, ‘oral rinse’, ‘mouth bath’, ‘mouth wash’, and ‘mouth washes’. […] Reviews, letters to the editor, personal opinions, book chapters, case reports, congress abstracts, studies with animals and studies on mouthwash containing other compounds other than hydrogen peroxide were excluded. […] Only studies assessing the virucidal effect of hydrogen peroxide mouthwash were selected, regardless of publication date. […] In conclusion, there is no scientific evidence supporting the indication of hydrogen peroxide mouthwash for control of the viral load regarding SARS-CoV-2 or any other viruses in saliva.
33060199 The neutron structure also identified the protonation states, and thus electrical charges, of all other amino acid residues and revealed intricate hydrogen-bonding networks in the active-site cavity and at the dimer interface. […] The fine atomic details present in this structure were made possible by the unique scattering properties of the neutron, which is an ideal probe for locating hydrogen positions and experimentally determining protonation states at near-physiological temperature.
33063773 The authors specifically advise on the utilization of wildly accepted methods like ultraviolet germicidal irradiation with additional disinfection systems, which have not been introduced in dentistry yet, like vaporized hydrogen peroxide, non-thermal plasma and air filters with photocatalytic disinfection properties.
33071352 The molecular dynamics simulation studies of the terpenoids with the protein indicates that the complex is stable and hydrogen bonds are involved during the complexation.
33075406 To investigate the effects of up to eight rounds of vaporized hydrogen peroxide (VHP) decontamination on the fit of N95 respirators currently in use in a hospital setting, and to examine if N95 respirators worn by one user can adapt to the face shape of a second user with no compromise to fit following VHP decontamination.
33077403 These properties have been elucidated through the nitric oxide/soluble guanylyl cyclase/cyclic guanylate monophosphate pathway in addition to the emerged hemeoxygenase-1 enzyme as well as hydrogen sulfide pathways.
33084150 Molecular docking and molecular dynamics simulations explain why the chemical affinity of the new SARS-CoV-2 for hACE2 is much higher than in the case of SARS-CoV, revealing an intricate pattern of hydrogen bonds and hydrophobic interactions and estimating a free energy of binding, which is consistently much more negative in the case of SARS-CoV-2.
33089717 The challenges facing this target were examined for 7 reagents found in commercially available mouth rinses and listed on the ClinicalTrials.gov website: povidone-iodine, chlorhexidine, hydrogen peroxide, cyclodextrin, Citrox, cetylpyridinium chloride, and essential oils.
33090359 Hordatines are phenolic compounds present in barley, were found to exhibit the highest binding affinity to both protease and polymerase through forming strong hydrogen bonds with the catalytic residues, as well as significant interactions with other receptor-binding residues.
33091511 Our aim was to create a process to recapture, reprocess, and redistribute N95 masks using hydrogen peroxide vapor as a real time disinfection method within a large hospital system. […] We were able to recapture and reprocess 29, 706 N95 masks using hydrogen peroxide vapor with approximately 25% loss due to damage.
33092925 Hydrogen bonds and electrostatic interactions may play vital roles in blocking the receptor ACE2 binding with SARS-CoV-2.
33095007 Hydrogen bonding and hydrophobic interactions played important roles in prompting peptide-protein binding and interaction.
33100579 Thus, the coupling of hydrogen generation from sustainable energies sources (Solar 175 / 509 GW) or wind (211/591.5 GW in 2019) may be an attractive approach, as this requires slightly less water than coal gasification.
33105999 We considered a material with high hydrogen bonding capacity (cellulose) and a material capable of strong hydrophobic interactions (graphite). […] Adsorption onto cellulose stabilizes in this configuration, with the help of a large number of hydrogen bonds developed between cellulose and the three receptor-binding domains of the glycoprotein spike.
33106140 The binding mode of CR3022 and HCoV-19-RBD is similar to that of SARS-CoV-RBD, but the deficiency of crucial hydrogen-bonds and salt-bridges.
33106741 Moreover, all four compounds formed conservative hydrogen bonds with the residues Asp164, Gln269, and Tyr273.
33140703 Overall, the MD simulation parameters like RMSD, RMSF, Rg, hydrogen bonds analysis, PCA, FEL, and DCCM analysis indicated that 4E1RCat and TMCB complexes were more stable as compared to silmitasertib and sapanisertib and thus could act as effective drug compounds against CTD.
33140777 In addition, we optimized the structure of rutin and designed two more hydrophobic analogs, M1 and M2, which satisfy the rule of five for western medicines and demonstrated that they (M2 in particular) possess much stronger binding affinities to the SARS-COV-2s Mpro than rutin, due to the enhanced hydrophobic interaction as well as more hydrogen bonds.
33155531 These lead molecules were accommodated in the active site of the enzyme and stabilized by the networks of the hydrogen bond, pi type and hydrophobic interaction with key residues of either target.
33158901 We show that dry fogging an aerosolized mixture of peroxyacetic acid and hydrogen peroxide (aPAA-HP) is highly microbicidal, efficient, fast, robust, environmentally neutral, and a suitable airborne disinfection method.
33173250 A rich pattern of hydrogen and hydrophobic interactions of the construct was observed with the TLR3 allowing stable binding of the construct at the docked site as predicted by the molecular dynamics simulation and MM-PBSA binding energies.
33174415 We find that it is important for the user to focus on forming binding interactions, such as hydrogen bonds, and not to rely on using simple metrics (such as RMSD), in order to create realistic, stable complexes.
33176643 Deepsite prediction disclosed that both compounds occupied cryptic pockets in receptor and non-bond distance analysis revealed the formation of hydrogen bonds during ligand-receptor interaction.
33178011 Hydrogen has been shown to have antioxidant, anti-inflammatory, hormone-regulating, and apoptosis-resistance properties, among others. […] Based on a review of the research, the use of hydrogen might reduce the destructive cytokine storm and lung injury caused by SARS-CoV-2 during COVID-19 (Corona Virus Disease 2019) in the early stage, stimulating ropy sputum drainage, and ultimately reducing the incidence of severe disease. […] Molecular hydrogen treatment has the potential to become a new adjuvant therapy for COVID-19, but its efficacy and safety require large clinical trials and further confirmation.
33186675 Multiple decontamination solutions have been developed to meet this pressing need, including systems designed for bulk decontamination of FFR using vaporous hydrogen peroxide or ultraviolet-C (UV-C) radiation.
33190493 The detailed analysis of trajectories shows that the remdesivir binds in the catalytic site and forms a hydrogen bond with the catalytic residues from 0 to 0.46 ns. […] Compound-8 binds in the catalytic site but does not form direct hydrogen bonds with catalytic residues. […] Compound-17 showed the formation of hydrogen bonds with catalytic residues throughout the simulation process. […] The MD simulation results such as hydrogen bonding, the center of mass distance analysis, snapshots at a different time interval, and binding energy suggest that compound-17 binds strongly with RdRp of SARS-CoV-2 and has the potential to develop as a new antiviral against COVID-19.
33197526 In general, vaporized hydrogen peroxide and ultraviolet irradiation were the strategies most cited and most promising. […] Vaporized hydrogen peroxide and ultraviolet irradiation seem to be the current standard for N95 respirator decontamination. […] Vaporized hydrogen peroxide and ultraviolet irradiation appear to be the most promising methods for N95 respirator decontamination.
33200697 We found that Kaempferol, Quercetin, and Rutin were bound at the substrate binding pocket of 3CLpro with high affinity (105-106 M-1) and interact with the active site residues such as His41 and Cys145 through hydrogen bonding and hydrophobic interactions.
33204191 Moreover, ethanol and the oxidizing agent hydrogen peroxide were not stored separately in eight hospitals.
33206913 These analyzed use of 70% alcohol, detergent, detergent containing iodine, household bleach, sodium hypochlorite, hydrogen peroxide, chlorine dioxide, glutaraldehyde, ultraviolet irradiation and plasma air purifier. […] Viral inactivation was achieved using chlorine-based disinfectants, alcohol, detergents, glutaraldehyde, iodine-containing detergents, hydrogen peroxide compounds and household bleaches.
33208167 The formation of hydrogen bonds between this serine-type protease and garlic bioactives in the active site regions inhibits the COVID-19 outbreak.
33215159 Here, we review known mechanisms of viral lipid membrane disruption by widely available dental mouthwash components that include ethanol, chlorhexidine, cetylpyridinium chloride, hydrogen peroxide, and povidone-iodine.
33216795 Promising technologies requiring expeditious evaluation are UVGI, Microwave generated steam (MGS) and based on Hydrogen peroxide vapor.
33227206 Ten surface disinfection tests with SARS-CoV-2, and 15 tests with surrogates, indicated sunlight, ultraviolet light, ethanol, hydrogen peroxide, and hypochlorite attain 99.9% reduction.
33246914 A higher proportion of hydrogen peroxide users replaced the lens case monthly compared to multi-purpose users (64% vs.49%; p < 0.001).
33251943 All the identified compounds were stabilized by hydrogen bonding with Arg107, Tyr111 and Arg149 of N-terminal domain.
33254553 In fact, in a single ACE2 molecule, 34 lysine residues are present in the extracellular portion, and at least one of these is co-involved in a fundamental hydrogen-bond interaction with the SARS-CoV-2 receptor binding domain (RBD).
33273140 , a high value which was attributed to the presence of a hydrogen bond, together with many hydrophobic interactions between the drug and the active amino acid residues of the receptor.
33274246 The structural investigations of the vaccine-TLR3 complex revealed the formation of fifteen interchain hydrogen bonds, thus validating its integrity and stability.
33279587 The disinfectant/sterilizing agents most frequently tested at different concentrations and exposure periods were ultraviolet irradiation, vaporized hydrogen peroxide and steam sterilization.
33281478 These drugs and phytocompounds were able to establish hydrogen bonds with the catalytic residues-Asp760 and Asp761 and hydrophobic interactions with neighbouring residues.
33285430 Additionally, to characterize covalent, weak noncovalent interaction (NCI) and hydrogen-bonds, we applied NCI-reduced density gradient (NCI-RDG) methods along with Bader’s Quantum Theory of Atoms-in-Molecules (QTAIM) and natural bonding orbital (NBO) analysis.
33291642 Also, Niclosamide displayed hydrogen bond (HB) interaction with the key peptide moiety GLN: 493A of the spike glycoprotein active site.
33295347 The results showed that the RBD of 2019-nCov bound much stronger with ACE2 than that of SARS-CoV due to a better organized hydrogen bond network between the former pair with most of the residues at the contact interface sharing the responsibility to hold the pair tightly.
33299504 The appraised methods include ultraviolet germicidal irradiation (UVGI), moist heat incubation (MHI), ethylene oxide (EtO), hydrogen peroxide vapor (HPV), microwave steam bags (MSB), microwave-generated steam (MGS), dry microwave oven irradiation, hydrogen peroxide gas plasma (HPGP), dry heat, liquid hydrogen peroxide, and bleach and alcohol. […] More research is needed to establish the safety and effectiveness of MGS, MSB, dry heat, EtO, liquid hydrogen peroxide, and HPGP.
33302537 The advances in MNP-based ECBs for the detection of some of the most prominent cancer biomarkers (carcinoembryonic antigen (CEA), cancer antigen 125 (CA125), Herceptin-2 (HER2), etc.) and small biomolecules (glucose, dopamine, hydrogen peroxide, etc.) have been discussed in detail.
33302853 It was observed that amino acid residues MET6, ALA7, PHE8, PRO9, ASP295, GLY302, VAL303 and THR304 play significant roles in protein-ligand interactions through hydrogen bonds and Vander Waals forces.
33305015 The front line of the most effective disinfecting compounds on SARS-CoV-2 implies to be sodium hypochlorite, ethanol, hydrogen peroxide, quaternary ammonium compounds, and phenolic compounds, respectively.
33305304 Molecular docking proved that hydrogen bonding was decisive for the encapsulation of remdesivir.
33308113 Hydrogen therapy has recently attracted increasing attention as an emerging and promising therapeutic technology due to its selective antioxidant properties and regulatory capacities in vivo. […] To effectively solve the low solubility issue of hydrogen, a variety of nanomaterials and devices for hydrogen supply have recently been developed, aiming to increase the concentration of hydrogen in specific disease location and realize controlled hydrogen release and combined treatment. […] In this review, we mainly focus on the latest advances in using hydrogen-generating devices and nanomaterials for hydrogen therapy. […] Also, bio-safety issues and challenges are discussed to further promote the clinical applications of hydrogen therapy and the development of hydrogen medicine.
33321443 Due to the wide range of viability on inanimate surfaces and fomite transmission of SARS-CoV-2, hydrogen peroxide (0.5%, HP) and hypochlorite-based (0.1%, HC) disinfectants (common biocides) are proposed by World Health Organization to mitigate the spread of this virus in healthcare settings.
33325749 Decontamination methods listed as promising by the Centers for Disease Control and Prevention (CDC) (vaporous hydrogen peroxide (VHP), wet heat, ultraviolet irradiation (UVI)) and several methods considered for low resource environments (bleach, isopropyl alcohol and detergent/soap) were studied for two commonly used surgical N95 respirators (3M™ 1860 and 1870+ Aura™).
33326504 We sought to test the ability of 7 different decontamination methods: autoclave treatment, ethylene oxide gassing (ETO), low temperature hydrogen peroxide gas plasma (LT-HPGP) treatment, vaporous hydrogen peroxide (VHP) exposure, peracetic acid dry fogging (PAF), ultraviolet C irradiation (UVCI) and moist heat (MH) treatment to decontaminate a variety of different N95 masks following experimental contamination with SARS-CoV-2 or vesicular stomatitis virus as a surrogate.
33330626 Also, the stable hydrogen bonds between Ala83 (nsp16) and Tyr96 (nsp10), and between Gln87 (nsp16) and Leu45 (nsp10) play a vital role in the dimerization of nsp16 and nsp10.
33333424 During the simulation, the structural consideration of four proteins considered was carried out using RMSD, RMSF, Rg and hydrogen bond analysis tools. […] We also found from the hydrogen bond analysis that this important diastereomer form three hydrogen bonds with the residues of Glu166, Gly143 and Hie41.
33341771 Reviewed N95 mask disinfection strategies included using hydrogen peroxide, autoclaving, moist heat, dry heat, ultraviolet germicidal irradiation (UVGI), ethylene oxide, chlorine and ethanol.
33347939 Efficient, effective and economically feasible methods for large-scale PPE decontamination are urgently needed. (1) to develop protocols for effectively decontaminating PPE using vaporized hydrogen peroxide (VHP); (2) to develop novel approaches that decrease set-up and take-down time while also increasing decontamination capacity; (3) to test decontamination efficiency for N95 respirators heavily contaminated by make-up or moisturizers.
33349213 Mounting evidence indicates that hydrogen gas (H2 ) is a versatile therapeutic agent, even at very low, non-combustible concentrations.
33352458 The lead compound NA1 exhibited significant hydrogen bonding and hydrophobic interaction at the natural substrate binding site. […] The root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), solvent accessible surface (SASA), hydrogen bond formation, principle component analysis, and free energy landscape calculations for NA1 bound protein displayed stable complex formation in 100 ns molecular dynamics simulation, compared to unbound macro domain and natural substrate adenosine-5-diphosphoribose bound macro domain that served as a positive control.
33357040 Among all the candidated 19 drugs only five FDA approved drugs were used for further investigation by molecular dynamics simulation, the stability of Nsp15-ligand system was evaluated by calculating the RMSD, RMSF, radius of gyration and hydrogen bond profile.
33357192 The amino acid residues like SER, LYS, ASP and TYR were found playing important role in protein-ligand interactions via hydrogen bonding and Vander Waals forces.
33359951 The study evaluated the re-use of surgical masks and respirators by analysing their performance and safety before and after reprocessing using the following methods: oven, thermal drying, autoclave, and hydrogen peroxide plasma vapour.
33362291 Such heterogeneity in binding was identified to be governed by the differential life-time of the hydrogen bonded water network anchoring HCQ and the key-residues.
33363207 Key residues involved in salt bridges and hydrogen bonds are identified in this study, which may help the future drug design against COVID-19.
33368699 In this study, we review the role of reactive oxygen and nitrogen species in fatigue and the antioxidant effects of the intake of molecular hydrogen. […] We propose that molecular hydrogen is well suited for the treatment of temporary and chronic forms of oxidative stress-associated fatigue.
33369281 Using this approach, proton pump (PPIs) and sodium-hydrogen exchanger inhibitors (NHEIs) emerged, because of their potential to inhibit the release of extracellular vesicles (EVs; exosomes and/or microvesicles) that could promote disease progression, and to directly disrupt SARs-CoV-2 pathogenesis.
33375692 A consideration of the molecular biology underlying inflammasome priming and activation enables the prediction that a range of nutraceuticals may have clinical potential for suppressing inflammasome activity-antioxidants including phycocyanobilin, phase 2 inducers, melatonin, and N-acetylcysteine, the AMPK activator berberine, glucosamine, zinc, and various nutraceuticals that support generation of hydrogen sulfide.
33376043 In addition, docking simulation showed that lycorine interacts with SARS-CoV-2 RdRp at the Asp623, Asn691, and Ser759 residues through hydrogen bonding, at which the binding affinities of lycorine (-6.2 kcal/mol) were higher than those of remdesivir (-4.7 kcal/mol).
33380588 Furthermore, the design principles of a hydrogen inhaler which generates mixture of hydrogen (~66%) with oxygen (~34%) for medical purpose are proposed. […] With the installation of the liquid blocking module and flame arresters, the air pathway of the hydrogen inhaler is divided by multiple isolation zones to prevent any unexpected explosion propagating from one zone to the other. […] Moreover, a nebulizer is provided to selectively atomize the water into vapor which is then mixed with the filtered hydrogen-oxygen mix gas, such that the static electricity of a substance hardly occurs to reduce the risk of the explosion. […] Furthermore, hydrogen concentration detector is installed to reduce the risk of hydrogen leakage. […] Result shows that the hydrogen inhaler implementing the aforesaid design rules could effectively inhibit the explosion, even ignition at the outset of the hydrogen inhaler which outputs hydrogen-oxygen gas (approximately 66% hydrogen: 34% oxygen).
33387885 Therefore, it was observed that, regarding the interactions of chalcones with Main protease (Mpro), the chalcone N-(4’[(2E)-3-(4-flurophenyl)-1-(phenyl)prop-2-en-1-one]) acetamide (PAAPF) has the potential for coupling in the same region as the natural inhibitor FJC through strong hydrogen bonding. […] The formation of two strong hydrogen bonds between N-(4[(2E)-3-(phenyl)-1-(phenyl)-prop-2-en-1-one]) acetamide (PAAB) and the NSP16-NSP10 heterodimer methyltransferase was also noted. […] N-(4[(2E)-3-(4-dimetilaminophenyl)-1-(phenyl)-prop-2-en-1-one]) acetamide (PAAPA) chalcone had a better affinity with ACE2, with strong hydrogen interactions.
33397209 Docking identified three major hydrogen bonds with Gly143, Glu166 and Gln189 residues. 100 ns MD simulation was performed for four top-scored molecules to analyze the stability, molecular mechanism and energy requirements. […] Water-mediated hydrogen bonds between protein-ligand and flexibility of the ligand are found to be responsible for providing extra stability to the complexes.
33412235 Providentially, two bioactives from each of the three plants i.e. apigenin-o-7-glucuronide and ellagic acid from Eucalyptus globulus; eudesmol and viridiflorene from Vitex negundo and; vasicolinone and anisotine from Justicia adhatoda were identified to be the best hit lead molecules based on interaction energies, conventional hydrogen bonding numbers and other non-covalent interactions.
33412759 The analyzed compounds presented the higher numbers of hydrogen bonds of selected chemicals supporting the drug-ability of these compounds.
33413032 MM-GBSA results and intermolecular hydrogen bond analysis also confirm the thermodynamic stability of proposed molecules.
33432258 These approaches make it possible in particular to study the properties of hydrogen bonds.
33433175 Decontamination of masks and respirators with ultraviolet germicidal irradiation, vaporous hydrogen peroxide, or dry heat is effective and does not affect PPE performance or fit.
33453981 The neutron structure also identified the protonation states, and thus electrical charges, of all other amino acid residues and revealed intricate hydrogen-bonding networks in the active-site cavity and at the dimer interface. […] The fine atomic details present in this structure were made possible by the unique scattering properties of the neutron, which is an ideal probe for locating hydrogen positions and experimentally determining protonation states at near-physiological temperature.
33454058 In molecular docking, PGG and EGCG strongly interacted with the substrate binding pocket of SARS-CoV-2 3CLpro, forming hydrogen bonds with multiple residues, including the catalytic residues C145 and H41.
33459192 The docking analysis shows that R(-)Ibuprofen and S(+)Ibuprofen isomers can interact with multiple key residues of the main protease, through hydrophobic interactions and hydrogen bonds, with favourable binding energies (-6.2 and -5.7 kcal/mol, respectively).
33475490 To mitigate critical PPE shortages, Sinai Health System (Sinai Health), a large academic healthcare institution in Canada, has developed and operationalized a standard operating procedure for the collection, decontamination and reuse of N95 respirators and other single-use PPE using a vaporized hydrogen peroxide decontamination method.
33478342 Analyses of the hydrogen bonds in the complexes showed that lapachol derivatives VI and IX demonstrated strongest binding, with a stable or increasing number of hydrogen bonds over time.
33478787 Docking simulation assay revealed that above T-cell epitopes have minimum free binding energy and showed strong hydrogen bond interaction which strengthened its potential as being a T-cell epitope for the epitope-based novel vaccine against SARS-CoV-2.
33484712 Electrostatic interactions, as well as hydrogen bonds between the three receptor binding domains, work as driving forces to initiate the conformational transitions toward the active form.
33498679 Several studies have shown that despite the virus’s stability, it is sensitive to various disinfectants, such as ethanol, isopropanol, sodium hypochlorite, or hydrogen peroxide.
33500689 Chemical disinfectants include hypochlorite, peroxymonosulfate, alcohols, quaternary ammonium compounds, and hydrogen peroxide. […] Advanced strategies include no-touch techniques such as engineered antimicrobial surfaces and automated room disinfection systems using hydrogen peroxide vapor or ultraviolet light.
33503560 NBO analysis confirms the presence of two strong stable hydrogen bonded NH⋯O intermolecular interactions and two weak hydrogen bonded CH⋯O interactions. […] The red shift in NH stretching frequency exposed from IR substantiates the formation of NH⋯O intermolecular hydrogen bond and the blue shift in CH stretching frequency substantiates the formation of CH⋯O intermolecular hydrogen bond.
33513500 Exposure of SARS-CoV-2 to 65-70% ethanol, 0.5% hydrogen peroxide, or 0.1% sodium hypochlorite has effectively eliminated the virus from the surfaces.
33517367 The molecular dynamics simulation study confirms the docked complex rigidity and stability by exploring root mean square deviations, root mean square fluctuations, solvent accessible surface area, radius of gyration and hydrogen bond analysis from simulation trajectories.
33518801 The recorded hydrogen bonds were recognized in the strongest range of H Bond category distances. […] Identification of binding site interactions revealed that the interaction of Zn(QC)Cl2(H2O)with the protease of COVID-19 results in three hydrogen bonds, while Zn(HQC)Cl2(H2O) exhibited a strong binding to the main protease receptor by forming eight hydrogen bonds.
33518854 AZM formed colored products at a 1:1 stoichiometry with the acceptors through intermolecular hydrogen bonding.
33520278 plane are generated by C-H⋯O hydrogen bonds.
33520682 Molecular docking, inhibition constant, hydrogen bond calculations, and ADMET-properties prediction were performed using different softwares. studies.
33524532 Production of oxidant (hydrogen peroxide) and defense antioxidants (total antioxidant capacity, reduced and oxidized glutathione, glutathione s-transferase), and oxidative damage (malondialdehyde, carbonyl, and sulfhydryl) were assessed using the serum samples.
33531790 The docking analysis of CPT against the spike glycoprotein of SARS-CoV-2 showed hydrogen bonding with the amino acids at K466 with a bond distance of 2.56A° and K355 with a bond distance of 2.40A°. […] This finding was of particular importance that other compounds including hydroxychloroquine sulphate, lopinavir and ivermectin could bind with the spike protein only by weak Vander wall bonds and no hydrogen bond formation was noticed.
33553109 two hydrogen bonds and hydrophobic interactions.
33554856 Here, using amide hydrogen-deuterium exchange mass spectrometry and molecular dynamics simulations, we have mapped the S:ACE2 interaction interface and uncovered long-range allosteric propagation of ACE2 binding to sites necessary for host-mediated proteolysis of S protein, critical for viral host entry.
33557979 We evaluated the viricidal efficacy of Bioquell vaporized hydrogen peroxide (VHP) on contaminated N95 respirators and tested the particulate particle penetration and inhalation/exhalation resistance of respirators after multiple cycles of VHP.
33569547 Treatment of the hCMEC/D3 cells with Hsp90 inhibitors counteracted those events, and reduced the generation of the hydrogen peroxide - induced reactive oxygen species.
33575003 COVID-19, Coronavirus, Mouthwash, Chlorhexidine, Hydrogen Peroxide, PVP-I.
33575961 Note: Nitrogen atoms are shown in blue, oxygen atoms - in red, carbon atoms - in gray, hydrogen atoms - in white, and phosphorus atoms - in yellow.
33586620 Analysis of RMSD, Rg, SASA, number of hydrogen bonds, RMSF, MM-PBSA, PCA, and DCCM from MD suggested that ATSRTLSYY is the most stable and promising epitope than KAYNVTQAF epitope.
33594850 Among the 30 derivatives, the outcomes depicted better steric interaction and hydrogen bonding amongst OD-22 ligand, OD-16 ligand, OD-4 ligand, and OD-9 ligand (oxindole derivatives) with COVID-19.
33595464 In this article, we briefly cover commonly used chemical disinfectants in ophthalmic practice like Alcohol (Ethyl Alcohol, Isopropyl Alcohol), Chlorine-based solution (mainly Sodium Hypochlorite), Glutaraldehyde, Hydrogen Peroxide, Formaldehyde, Iodophors, and Quaternary Ammonium Compounds.