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1.
ACS Nano ; 16(11): 19451-19463, 2022 Nov 22.
Article in English | MEDLINE | ID: covidwho-2116590

ABSTRACT

The massive production of polymer-based respiratory masks during the COVID-19 pandemic has rekindled the issue of environmental pollution from nonrecyclable plastic waste. To mitigate this problem, conventional filters should be redesigned with improved filtration performance over the entire operational life while also being naturally degradable at the end. Herein, we developed a functional and biodegradable polymeric filter membrane consisting of a polybutylene adipate terephthalate (PBAT) matrix blended with cetyltrimethylammonium bromide (CTAB) and montmorillonite (MMT) clay, whose surface properties have been modified through cation exchange reactions for good miscibility with PBAT in an organic solvent. Particularly, the spontaneous evolution of a partial core-shell structure (i.e., PBAT core encased by CTAB-MMT shell) during the electrospinning process amplified the triboelectric effect as well as the antibacterial/antiviral activity that was not observed in naive PBAT. Unlike the conventional face mask filter that relies on the electrostatic adsorption mechanism, which deteriorates over time and/or due to external environmental factors, the PBAT@CTAB-MMT nanofiber membrane (NFM)-based filter continuously retains electrostatic charges on the surface due to the triboelectric effect of CTAB-MMT. As a result, the PBAT@CTAB-MMT NFM-based filter showed high filtration efficiencies (98.3%, PM0.3) even at a low differential pressure of 40 Pa or less over its lifetime. Altogether, we not only propose an effective and practical solution to improve the performance of filter membranes while minimizing their environmental footprint but also provide valuable insight into the synergetic functionalities of organic-inorganic hybrid materials for applications beyond filter membranes.


Subject(s)
COVID-19 , Nanofibers , Humans , Nanofibers/chemistry , Cetrimonium , Static Electricity , Pandemics , Polymers/chemistry
2.
Int J Mol Sci ; 23(18)2022 Sep 07.
Article in English | MEDLINE | ID: covidwho-2039864

ABSTRACT

This review outlines the role of electrostatics in computational molecular biophysics and its implication in altering wild-type characteristics of biological macromolecules, and thus the contribution of electrostatics to disease mechanisms. The work is not intended to review existing computational approaches or to propose further developments. Instead, it summarizes the outcomes of relevant studies and provides a generalized classification of major mechanisms that involve electrostatic effects in both wild-type and mutant biological macromolecules. It emphasizes the complex role of electrostatics in molecular biophysics, such that the long range of electrostatic interactions causes them to dominate all other forces at distances larger than several Angstroms, while at the same time, the alteration of short-range wild-type electrostatic pairwise interactions can have pronounced effects as well. Because of this dual nature of electrostatic interactions, being dominant at long-range and being very specific at short-range, their implications for wild-type structure and function are quite pronounced. Therefore, any disruption of the complex electrostatic network of interactions may abolish wild-type functionality and could be the dominant factor contributing to pathogenicity. However, we also outline that due to the plasticity of biological macromolecules, the effect of amino acid mutation may be reduced, and thus a charge deletion or insertion may not necessarily be deleterious.


Subject(s)
Amino Acids , Proteins , Biophysics , Proteins/chemistry , Static Electricity
3.
Int J Environ Res Public Health ; 19(18)2022 Sep 12.
Article in English | MEDLINE | ID: covidwho-2032948

ABSTRACT

Numerous fires occurring in hospitals during the COVID-19 pandemic highlighted the dangers of the existence of an oxygen-enriched atmosphere. At oxygen concentrations higher than 21%, fires spread faster and more vigorously; thus, the safety of healthcare workers and patients is significantly reduced. Personal protective equipment (PPE) made mainly from plastics is combustible and directly affects their safety. The aim of this study was to assess its fire safety in an oxygen-enriched atmosphere. The thermodynamic properties, fire, and burning behavior of the selected PPE were studied, as well as its mechanical and electrostatic discharge properties. Cotton and disposable aprons were classified as combustible according to their LOI values of 17.17% and 17.39%, respectively. Conall Health A (23.37%) and B/C (23.51%) aprons and the Prion Guard suit (24.51%) were classified as self-extinguishing. The cone calorimeter test revealed that the cotton apron ignites the fastest (at 10 s), while for the polypropylene PPE, flaming combustion starts between 42 and 60 s. The highest peak heat release rates were observed for the disposable apron (62.70 kW/m2), Prion Guard suit (61.57 kW/m2), and the cotton apron (62.81 kW/m2). The mean CO yields were the lowest for these PPEs. Although the Conall Health A and B/C aprons exhibited lower pHRR values, their toxic CO yield values were the highest. The most durable fabrics of the highest maximum tensile strength were the cotton apron (592.1 N) and the Prion Guard suit (274.5 N), which also exhibited the lowest electrification capability. Both fabrics showed the best abrasion resistance of 40,000 and 38,000 cycles, respectively. The abrasion values of other fabrics were significantly lower. The research revealed that the usage of PPE made from polypropylene in an oxygen-enriched atmosphere may pose a fire risk.


Subject(s)
COVID-19 , Prions , Atmosphere , Humans , Oxygen/analysis , Pandemics , Personal Protective Equipment , Polypropylenes , Static Electricity
4.
Vopr Kurortol Fizioter Lech Fiz Kult ; 99(4. Vyp. 2): 43-50, 2022.
Article in Russian | MEDLINE | ID: covidwho-2025846

ABSTRACT

OBJECTIVE: To analyze the efficacy and safety of therapeutic exercises and chest hardware massage in electrostatic field in patients with COVID-associated viral pneumonia. MATERIAL AND METHODS: We retrospectively analyzed 1551 patients admitted to the Clinical Hospital No. 1 (MEDSI Group JSC) with COVID-associated pneumonia between April 01, 2020 and June 15, 2021 (ICD-10 U07.1 and U07.2). Considering inclusion and exclusion criteria, we enrolled 153 patients. All patients were divided into comparable groups and subgroups depending on the methods of rehabilitation treatment and CT stage of viral pneumonia. Lung damage was assessed semi-automatically using Philips Portal v11 COPD software. Rehabilitation measures included therapeutic exercises and chest hardware massage in electrostatic field. therapeutic exercises. RESULTS: Therapeutic exercises significantly reduced severity of lung damage in patients with viral pneumonia CT-2 and no oxygen support (from 28.05% [28; 29.5] at admission to 15.3% [14.2; 19.3] at discharge). It was not observed in patients without rehabilitation treatment and in patients undergoing therapeutic exercises and massage in electrostatic field. CONCLUSION: Therapeutic exercises in patients with COVID-19 and baseline lung damage > 25% and < 50% (CT-2 stage) significantly reduce severity of lung damage at discharge compared to the control group.


Subject(s)
COVID-19 , Pneumonia, Viral , Humans , Lung , Massage , Pneumonia, Viral/complications , Pneumonia, Viral/therapy , Retrospective Studies , SARS-CoV-2 , Static Electricity
5.
J Phys Chem B ; 126(36): 6835-6852, 2022 09 15.
Article in English | MEDLINE | ID: covidwho-2016522

ABSTRACT

Electrostatic intermolecular interactions are important in many aspects of biology. We have studied the main electrostatic features involved in the interaction of the receptor-binding domain (RBD) of the SARS-CoV-2 spike protein with the human receptor Angiotensin-converting enzyme 2 (ACE2). As the principal computational tool, we have used the FORTE approach, capable to model proton fluctuations and computing free energies for a very large number of protein-protein systems under different physical-chemical conditions, here focusing on the RBD-ACE2 interactions. Both the wild-type and all critical variants are included in this study. From our large ensemble of extensive simulations, we obtain, as a function of pH, the binding affinities, charges of the proteins, their charge regulation capacities, and their dipole moments. In addition, we have calculated the pKas for all ionizable residues and mapped the electrostatic coupling between them. We are able to present a simple predictor for the RBD-ACE2 binding based on the data obtained for Alpha, Beta, Gamma, Delta, and Omicron variants, as a linear correlation between the total charge of the RBD and the corresponding binding affinity. This "RBD charge rule" should work as a quick test of the degree of severity of the coming SARS-CoV-2 variants in the future.


Subject(s)
COVID-19 , SARS-CoV-2 , Angiotensin-Converting Enzyme 2 , Humans , Mutation , Peptidyl-Dipeptidase A/chemistry , Protein Binding , SARS-CoV-2/genetics , Spike Glycoprotein, Coronavirus , Static Electricity
6.
Int J Mol Sci ; 23(13)2022 Jun 30.
Article in English | MEDLINE | ID: covidwho-1917518

ABSTRACT

Electrostatics is an important part of virus life. Understanding the detailed distribution of charges over the surface of a virus is important to predict its interactions with host cells, antibodies, drugs, and different materials. Using a coarse-grained model of the entire viral envelope developed by D. Korkin and S.-J. Marrink's scientific groups, we created an electrostatic map of the external surface of SARS-CoV-2 and found a highly heterogeneous distribution of the electrostatic potential field of the viral envelope. Numerous negative patches originate mainly from negatively charged lipid domains in the viral membrane and negatively charged areas on the "stalks" of the spike (S) proteins. Membrane (M) and envelope (E) proteins with the total positive charge tend to colocalize with the negatively charged lipids. In the E protein pentamer exposed to the outer surface, negatively charged glutamate residues and surrounding lipids form a negative electrostatic potential ring around the channel entrance. We simulated the interaction of the antiviral octacationic photosensitizer octakis(cholinyl)zinc phthalocyanine with the surface structures of the entire model virion using the Brownian dynamics computational method implemented in ProKSim software (version r661). All mentioned negatively charged envelope components attracted the photosensitizer molecules and are thus potential targets for reactive oxygen generated in photosensitized reactions.


Subject(s)
COVID-19 , SARS-CoV-2 , Antiviral Agents/chemistry , Binding Sites , Cations , Humans , Lipids , Photosensitizing Agents/chemistry , Static Electricity , Virion
7.
Int J Environ Res Public Health ; 19(12)2022 06 13.
Article in English | MEDLINE | ID: covidwho-1911314

ABSTRACT

The COVID-19 pandemic has resulted in high demand for disinfection technologies. However, the corresponding spray technologies are still not completely optimized for disinfection purposes. There are important problems, like the irregular coverage and dripping of disinfectant solutions on hard and vertical surfaces. In this study, we highlight two major points. Firstly, we discuss the effectiveness of the electrostatic spray deposition (ESD) of nanoparticle-based disinfectant solutions for systematic and long-lasting disinfection. Secondly, we show that, based on the type of material of the substrate, the effectiveness of ESD varies. Accordingly, 12 frequently touched surface materials were sprayed using a range of electrostatic spray system parameters, including ion generator voltage, nozzle spray size and distance of spray. It was observed that for most cases, the surfaces become completely covered with the nanoparticles within 10 s. Acrylic, Teflon, PVC, and polypropylene surfaces show a distinct effect of ESD and non-ESD sprays. The nanoparticles form a uniform layer with better surface coverage in case of electrostatic deposition. Quantitative variations and correlations show that 1.5 feet of working distance, an 80 µm spray nozzle diameter and an ion generator voltage of 3-7 kV ensures a DEF (differential electric field) that corresponds to an optimized charge-to-mass ratio, ensuring efficient coverage of nanoparticles.


Subject(s)
COVID-19 , Disinfectants , COVID-19/prevention & control , Disinfection/methods , Humans , Pandemics/prevention & control , Static Electricity
8.
J Inorg Biochem ; 234: 111899, 2022 09.
Article in English | MEDLINE | ID: covidwho-1882225

ABSTRACT

Polyoxidometalates (POMs) exhibit a range of biological properties that can be exploited for a variety of therapeutic applications. However, their potential utility as antivirals has been largely overlooked in the ongoing efforts to identify safe, effective and robust therapeutic agents to combat COVID-19. We focus on decavanadate (V10), a paradigmatic member of the POM family, to highlight the utility of electrostatic forces as a means of disrupting molecular processes underlying the SARS-CoV-2 entry into the host cell. While the departure from the traditional lock-and-key approach to the rational drug design relies on less-specific and longer-range interactions, it may enhance the robustness of therapeutic agents by making them less sensitive to the viral mutations. Native mass spectrometry (MS) not only demonstrates the ability of V10 to associate with the receptor-binding domain of the SARS-CoV-2 spike protein, but also provides evidence that this association disrupts the protein binding to its host cell-surface receptor. Furthermore, V10 is also shown to be capable of binding to the polybasic furin cleavage site within the spike protein, which is likely to decrease the effectiveness of the proteolytic processing of the latter (a pre-requisite for the viral fusion with the host cell membrane). Although in vitro studies carried out with SARS-CoV-2 infected cells identify V10 cytotoxicity as a major factor limiting its utility as an antiviral agent, the collected data provide a compelling stimulus for continuing the search for effective, robust and safe therapeutics targeting the novel coronavirus among members of the POM family.


Subject(s)
COVID-19 , Spike Glycoprotein, Coronavirus , Antiviral Agents/chemistry , Antiviral Agents/pharmacology , COVID-19/drug therapy , Humans , SARS-CoV-2 , Spike Glycoprotein, Coronavirus/chemistry , Spike Glycoprotein, Coronavirus/genetics , Spike Glycoprotein, Coronavirus/metabolism , Static Electricity , Vanadates/pharmacology , Virus Internalization
9.
Int J Environ Res Public Health ; 19(9)2022 04 21.
Article in English | MEDLINE | ID: covidwho-1818124

ABSTRACT

Certified disposable respirators afford important protection from hazardous aerosols but lose performance as they are worn. This study examines the effect of wear time on filtration efficiency. Disposable respirators were worn by CSIRO staff over a period of 4 weeks in early 2020. Participants wore the respirator masks for given times up to eight hours whilst working in laboratory/office environments. At that time COVID-19 precautions required staff to wear surgical (or other) masks and increase use of hand sanitizer from dispenser stations. Results obtained from a test group of ten individuals without health preconditions show an increasing number of masks failing with wear time, while the remainder continue to perform nearly unaffected for up to 8 h. Some masks were found to retain filtration performance better than others, possibly due to the type of challenge they were subjected to by the wearer. However, the rate and extent of decay are expected to differ between environments since there are many contributing factors and properties of the aerosol challenge cannot be controlled in a live trial. Penetration and variability increased during wear; the longer the wear time, the more deleterious to particle removal, particularly after approximately 2 h of wear. This behavior is captured in a descriptive statistical model based on results from a trial with this test group. The effectiveness of the masks in preventing the penetration of KCl particles was determined before and after wearing, with the analysis focusing on the most penetrating particles in a size range of 0.3-0.5 µm diameter where respirator masks are most vulnerable. The basic elements of the study, including the approach to filter testing and sample sanitization, are broadly applicable. Conclusions also have applicability to typical commercially available single-use respirator masks manufactured from melt blown polypropylene as they are reliant on the same physical principles for particle capture and electrostatic enhancement was comparable for the particle size range used for detection.


Subject(s)
COVID-19 , Respiratory Protective Devices , Aerosols/analysis , COVID-19/prevention & control , Filtration , Humans , Masks , Particle Size , Static Electricity
11.
Sci Rep ; 12(1): 3860, 2022 03 09.
Article in English | MEDLINE | ID: covidwho-1799576

ABSTRACT

Non-structural protein 15 (Nsp15) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) forms a homo hexamer and functions as an endoribonuclease. Here, we propose that Nsp15 activity may be inhibited by preventing its hexamerization through drug binding. We first explored the stable conformation of the Nsp15 monomer as the global free energy minimum conformation in the free energy landscape using a combination of parallel cascade selection molecular dynamics (PaCS-MD) and the Markov state model (MSM), and found that the Nsp15 monomer forms a more open conformation with larger druggable pockets on the surface. Targeting the pockets with high druggability scores, we conducted ligand docking and identified compounds that tightly bind to the Nsp15 monomer. The top poses with Nsp15 were subjected to binding free energy calculations by dissociation PaCS-MD and MSM (dPaCS-MD/MSM), indicating the stability of the complexes. One of the identified pockets, which is distinctively bound by inosine analogues, may be an alternative binding site to stabilize viral RNA binding and/or an alternative catalytic site. We constructed a stable RNA structure model bound to both UTP and alternative binding sites, providing a reasonable proposed model of the Nsp15/RNA complex.


Subject(s)
Endoribonucleases/metabolism , RNA, Viral/chemistry , SARS-CoV-2/metabolism , Viral Nonstructural Proteins/metabolism , Antiviral Agents/chemistry , Antiviral Agents/metabolism , Binding Sites , COVID-19/pathology , COVID-19/virology , Endoribonucleases/antagonists & inhibitors , Humans , Markov Chains , Molecular Docking Simulation , Molecular Dynamics Simulation , Nucleic Acid Conformation , Protein Multimerization , SARS-CoV-2/genetics , SARS-CoV-2/isolation & purification , Static Electricity , Viral Nonstructural Proteins/antagonists & inhibitors
12.
Viruses ; 14(4)2022 04 06.
Article in English | MEDLINE | ID: covidwho-1776363

ABSTRACT

The inhalation of ambient SARS-CoV-2-containing bioaerosols leads to infection and pandemic airborne transmission in susceptible populations. Filter-based respirators effectively reduce exposure but complicate normal respiration through breathing zone pressure differentials; therefore, they are impractical for long-term use. OBJECTIVES: We tested the comparative effectiveness of a prototyped miniaturized electrostatic precipitator (mEP) on a filter-based respirator (N95) via the removal of viral bioaerosols from a simulated, inspired air stream. Methods: Each respirator was tested within a 16 L environmental chamber housed within a Class III biological safety cabinet within biosafety level 3 containment. SARS-CoV-2-containing bioaerosols were generated in the chamber, drawn by a vacuum through each respirator, and physical particle removal and viral genomic RNA were measured distal to the breathing zone of each device. MEASUREMENTS AND MAIN RESULTS: The mEP respirator removed particles (96.5 ± 0.4%), approximating efficiencies of the N95 (96.9 ± 0.6%). The mEP respirator similarly decreased SARS-CoV-2 viral RNA (99.792%) when compared to N95 removal (99.942%), as a function of particle removal from the airstream distal to the breathing zone of each respirator. CONCLUSIONS: The mEP respirator approximated the performance of a filter-based N95 respirator for particle removal and viral RNA as a constituent of the SARS-CoV-2 bioaerosols generated for this evaluation. In practice, the mEP respirator could provide equivalent protection from ambient infectious bioaerosols as the N95 respirator without undue pressure drop to the wearer, thereby facilitating its long-term use in an unobstructed breathing configuration.


Subject(s)
COVID-19 , SARS-CoV-2 , COVID-19/prevention & control , Humans , RNA, Viral , Static Electricity , Ventilators, Mechanical
14.
J Mol Model ; 28(3): 64, 2022 Feb 18.
Article in English | MEDLINE | ID: covidwho-1699453

ABSTRACT

This paper is a summary of research that looks at the potential of fullerene-like (MO)12 nanoclusters (NCs) in drug-carrying systems using density functional theory. Favipiravir/Zn12O12 (- 34.80 kcal/mol), Favipiravir/Mg12O12 (- 34.98 kcal/mol), and Favipiravir/Be12O12 (- 30.22 kcal/mol) were rated in order of drug adsorption degrees. As a result, Favipiravir attachment to (MgO)12 and (ZnO)12 might be simple, increasing Favipiravir loading efficiency. In addition, the quantum theory of atoms in molecules (QTAIM) assessment was utilized to look at the interactions between molecules. The FMO, ESP, NBO, and Eads reactivity patterns were shown to be in excellent agreement with the QTAIM data. The electrostatic properties of the system with the biggest positive charge on the M atom and the largest Eads were shown to be the best. This system was shown to be the best attraction site for nucleophilic agents. The findings show that (MgO)12 and (ZnO)12 have great carrier potential and may be used in medication delivery.


Subject(s)
Amides/administration & dosage , Amides/chemistry , Antiviral Agents/administration & dosage , Drug Delivery Systems/methods , Nanostructures/chemistry , Pyrazines/administration & dosage , Pyrazines/chemistry , Antiviral Agents/chemistry , COVID-19/drug therapy , Density Functional Theory , Fullerenes/chemistry , Humans , Nanostructures/administration & dosage , Quantum Theory , Spectrophotometry, Ultraviolet , Static Electricity
15.
Nat Commun ; 13(1): 742, 2022 02 08.
Article in English | MEDLINE | ID: covidwho-1684023

ABSTRACT

The Delta and Kappa variants of SARS-CoV-2 co-emerged in India in late 2020, with the Delta variant underlying the resurgence of COVID-19, even in countries with high vaccination rates. In this study, we assess structural and biochemical aspects of viral fitness for these two variants using cryo-electron microscopy (cryo-EM), ACE2-binding and antibody neutralization analyses. Both variants demonstrate escape of antibodies targeting the N-terminal domain, an important immune hotspot for neutralizing epitopes. Compared to wild-type and Kappa lineages, Delta variant spike proteins show modest increase in ACE2 affinity, likely due to enhanced electrostatic complementarity at the RBD-ACE2 interface, which we characterize by cryo-EM. Unexpectedly, Kappa variant spike trimers form a structural head-to-head dimer-of-trimers assembly, which we demonstrate is a result of the E484Q mutation and with unknown biological implications. The combination of increased antibody escape and enhanced ACE2 binding provides an explanation, in part, for the rapid global dominance of the Delta variant.


Subject(s)
SARS-CoV-2/chemistry , Spike Glycoprotein, Coronavirus/chemistry , Angiotensin-Converting Enzyme 2/chemistry , Angiotensin-Converting Enzyme 2/metabolism , Antibodies, Neutralizing/immunology , Cryoelectron Microscopy , Humans , Immune Evasion , Mutation , Protein Binding , Protein Conformation , Protein Multimerization , SARS-CoV-2/genetics , SARS-CoV-2/immunology , Spike Glycoprotein, Coronavirus/genetics , Spike Glycoprotein, Coronavirus/immunology , Spike Glycoprotein, Coronavirus/metabolism , Static Electricity
16.
Comput Math Methods Med ; 2022: 9735626, 2022.
Article in English | MEDLINE | ID: covidwho-1677416

ABSTRACT

Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), was characterized as a pandemic by the World Health Organization (WHO) in Dec. 2019. SARS-CoV-2 binds to the cell membrane through spike proteins on its surface and infects the cell. Furin, a host-cell enzyme, possesses a binding site for the spike protein. Thus, molecules that block furin could potentially be a therapeutic solution. Defensins are antimicrobial peptides that can hypothetically inhibit furin because of their arginine-rich structure. Theta-defensins, a subclass of defensins, have attracted attention as drug candidates due to their small size, unique structure, and involvement in several defense mechanisms. Theta-defensins could be a potential treatment for COVID-19 through furin inhibition and an anti-inflammatory mechanism. Note that inflammatory events are a significant and deadly condition that could happen at the later stages of COVID-19 infection. Here, the potential of theta-defensins against SARS-CoV-2 infection was investigated through in silico approaches. Based on docking analysis results, theta-defensins can function as furin inhibitors. Additionally, a novel candidate peptide against COVID-19 with optimal properties regarding antigenicity, stability, electrostatic potential, and binding strength was proposed. Further in vitro/in vivo investigations could verify the efficiency of the designed novel peptide.


Subject(s)
Antiviral Agents/pharmacology , COVID-19/metabolism , Defensins/pharmacology , Drug Design , Furin/antagonists & inhibitors , Animals , COVID-19/drug therapy , Catalytic Domain , Cell Membrane/virology , Computer Simulation , Data Mining , Furin/chemistry , Humans , Inflammation , Models, Molecular , Molecular Docking Simulation , Peptides/chemistry , Software , Spike Glycoprotein, Coronavirus , Static Electricity
17.
Cell ; 185(4): 630-640.e10, 2022 02 17.
Article in English | MEDLINE | ID: covidwho-1611650

ABSTRACT

The coronavirus disease 2019 (COVID-19) pandemic continues worldwide with many variants arising, some of which are variants of concern (VOCs). A recent VOC, omicron (B.1.1.529), which obtains a large number of mutations in the receptor-binding domain (RBD) of the spike protein, has risen to intense scientific and public attention. Here, we studied the binding properties between the human receptor ACE2 (hACE2) and the VOC RBDs and resolved the crystal and cryoelectron microscopy structures of the omicron RBD-hACE2 complex as well as the crystal structure of the delta RBD-hACE2 complex. We found that, unlike alpha, beta, and gamma, omicron RBD binds to hACE2 at a similar affinity to that of the prototype RBD, which might be due to compensation of multiple mutations for both immune escape and transmissibility. The complex structures of omicron RBD-hACE2 and delta RBD-hACE2 reveal the structural basis of how RBD-specific mutations bind to hACE2.


Subject(s)
Angiotensin-Converting Enzyme 2/chemistry , Receptors, Virus/chemistry , SARS-CoV-2/chemistry , Amino Acid Sequence , Cryoelectron Microscopy , Humans , Models, Molecular , Mutation/genetics , Phylogeny , Protein Binding , Protein Domains , Spike Glycoprotein, Coronavirus/chemistry , Spike Glycoprotein, Coronavirus/genetics , Spike Glycoprotein, Coronavirus/ultrastructure , Static Electricity , Structural Homology, Protein
18.
Biochem Biophys Res Commun ; 592: 18-23, 2022 02 12.
Article in English | MEDLINE | ID: covidwho-1611627

ABSTRACT

The emergence of new SARS-CoV-2 variants poses a threat to the human population where it is difficult to assess the severity of a particular variant of the virus. Spike protein and specifically its receptor binding domain (RBD) which makes direct interaction with the ACE2 receptor of the human has shown prominent amino acid substitutions in most of the Variants of Concern. Here, by using all-atom molecular dynamics simulations we compare the interaction of Wild-type RBD/ACE2 receptor complex with that of the latest Omicron variant of the virus. We observed a very interesting diversification of the charge, dynamics and energetics of the protein complex formed upon mutations. These results would help us in understanding the molecular basis of binding of the Omicron variant with that of SARS-CoV-2 Wild-type.


Subject(s)
Angiotensin-Converting Enzyme 2/chemistry , Angiotensin-Converting Enzyme 2/metabolism , COVID-19/metabolism , COVID-19/virology , SARS-CoV-2/chemistry , SARS-CoV-2/metabolism , Spike Glycoprotein, Coronavirus/chemistry , Spike Glycoprotein, Coronavirus/metabolism , Amino Acid Substitution , Host Microbial Interactions/genetics , Host Microbial Interactions/physiology , Humans , Molecular Dynamics Simulation , Pandemics , Protein Binding , Protein Interaction Domains and Motifs , SARS-CoV-2/genetics , Spike Glycoprotein, Coronavirus/genetics , Static Electricity
20.
Acta Biochim Pol ; 69(1): 263-264, 2021 Dec 14.
Article in English | MEDLINE | ID: covidwho-1573015

ABSTRACT

An increase in the positive electric charge of SARS-CoV-2 variant Omicron (B.1.1.529) was reported and the electrostatic interaction between the spike protein S and ACE2 receptor was estimated. The results presented here suggest that electrogenic mutations in specific regions of the S protein and the electrostatic force may facilitate viral infection of the host cell.


Subject(s)
COVID-19/virology , SARS-CoV-2/genetics , Spike Glycoprotein, Coronavirus/metabolism , Angiotensin-Converting Enzyme 2/genetics , Angiotensin-Converting Enzyme 2/metabolism , COVID-19/genetics , COVID-19/metabolism , Humans , Mutation , Protein Binding , SARS-CoV-2/pathogenicity , Spike Glycoprotein, Coronavirus/genetics , Static Electricity , Virulence
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