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1.
PLoS One ; 18(6): e0286740, 2023.
Article in English | MEDLINE | ID: covidwho-20234001

ABSTRACT

Apart from aerosols, contaminated surfaces with SARS-CoV-2 virus are the significant carriers of virus transmission. The disinfection and sanitization of the indoor and outdoor places are one among the powerful and effective strategies to avoid the surface-to-human transmission of SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) through frequent touch and physical contact. Electrostatic spraying is one of the effective and efficient methods to apply the liquid-based sprays on surfaces to be disinfected or sanitized. This technique covers the directly exposed and obscured surfaces uniformly and reaches to hidden areas of the target. In this paper, the design and performance parameters of a motorized pressure-nozzle based handheld electrostatic disinfection device were optimized and the chargeability of ethanol (C2H5OH), formaldehyde (CH2O), glutaraldehyde (C5H8O2), hydrogen peroxide (H2O2), phenol (C6H5OH) and sodium hypochlorite (NaClO) has been critically investigated. The chargeability indicator for disinfectants was presented in terms of the charge-to-mass ratio. The significant value of the charge-to-mass ratio of 1.82 mC/kg was achieved at an applied voltage of 2.0 kV, the liquid flow rate and pressure of 28 ml/min and 5 MPa, respectively. The experimental results are well aligned to the proposed theoretical context.


Subject(s)
COVID-19 , Disinfectants , Humans , Disinfectants/pharmacology , Disinfection/methods , Hydrogen Peroxide , Static Electricity , SARS-CoV-2 , COVID-19/prevention & control , Respiratory Aerosols and Droplets
2.
Sci Rep ; 13(1): 7906, 2023 05 16.
Article in English | MEDLINE | ID: covidwho-2325502

ABSTRACT

The Envelope protein (E) is a structural protein encoded by the genome of SARS-CoV, SARS-CoV-2 and MERS-CoV Coronaviruses. It is poorly present in the virus but highly expressed in the host cell, with prominent role in virus assembly and virulence. The E protein possesses a PDZ-binding motif (PBM) at its C terminus that allows it to interact with host PDZ domain containing proteins. ZO1 is a key protein in assembling the cytoplasmic plaque of epithelial and endothelial Tight Junctions (TJs) as well as in determining cell differentiation, proliferation and polarity. The PDZ2 domain of ZO1 is known to interact with the Coronaviruses Envelope proteins, however the molecular details of such interaction have not been established. In this paper we directly measured, through Fluorescence Resonance Energy Transfer and Stopped-Flow methodology, the binding kinetics of the PDZ2 domain of ZO1 with peptides mimicking the C-terminal portion of the Envelope protein from SARS-CoV, SARS-CoV-2 and MERS-CoV in different ionic strength conditions. Interestingly, the peptide mimicking the E protein from MERS-CoV display much higher microscopic association rate constant with PDZ2 compared to SARS-CoV and SARS-CoV-2 suggesting a stronger contribution of electrostatic forces in the early events of binding. A comparison of thermodynamic and kinetic data obtained at increasing ionic strengths put in evidence different contribution of electrostatics in the recognition and complex formation events for the three peptides. Our data are discussed under the light of available structural data of PDZ2 domain of ZO1 and of previous works about these protein systems.


Subject(s)
COVID-19 , Middle East Respiratory Syndrome Coronavirus , Severe acute respiratory syndrome-related coronavirus , Humans , SARS-CoV-2/metabolism , Middle East Respiratory Syndrome Coronavirus/genetics , Middle East Respiratory Syndrome Coronavirus/metabolism , Static Electricity , Severe acute respiratory syndrome-related coronavirus/genetics , Peptides/chemistry , Protein Binding
3.
Sensors (Basel) ; 23(5)2023 Feb 23.
Article in English | MEDLINE | ID: covidwho-2247867

ABSTRACT

Touchless technology has garnered significant interest in recent years because of its effectiveness in combating infectious diseases such as the novel coronavirus (COVID-19). The goal of this study was to develop an inexpensive and high-precision touchless technology. A base substrate was coated with a luminescent material that emitted static-electricity-induced luminescence (SEL), and it was applied at high voltage. An inexpensive web camera was used to verify the relationship between the non-contact distance to a needle and the applied-voltage-triggered luminescence. The SEL was emitted at 20-200 mm from the luminescent device upon voltage application, and the web camera detected the SEL position with an accuracy of less than 1 mm. We used this developed touchless technology to demonstrate a highly accurate real-time detection of the position of a human finger based on SEL.


Subject(s)
COVID-19 , Luminescence , Humans , Static Electricity , Technology
4.
Viruses ; 15(2)2023 01 19.
Article in English | MEDLINE | ID: covidwho-2200897

ABSTRACT

Virus-cell interactions involve fundamental parameters that need to be considered in strategies implemented to control viral outbreaks. Among these, the surface electrostatic potential can give valuable information to deal with new epidemics. In this article, we describe the role of this key parameter in the hemagglutination of red blood cells and in the co-evolution of synaptic receptors and neurotransmitters. We then establish the functional link between lipid rafts and the electrostatic potential of viruses, with special emphasis on gangliosides, which are sialic-acid-containing, electronegatively charged plasma membrane components. We describe the common features of ganglioside binding domains, which include a wide variety of structures with little sequence homology but that possess key amino acids controlling ganglioside recognition. We analyze the role of the electrostatic potential in the transmission and intra-individual evolution of HIV-1 infections, including gatekeeper and co-receptor switch mechanisms. We show how to organize the epidemic surveillance of influenza viruses by focusing on mutations affecting the hemagglutinin surface potential. We demonstrate that the electrostatic surface potential, by modulating spike-ganglioside interactions, controls the hemagglutination properties of coronaviruses (SARS-CoV-1, MERS-CoV, and SARS-CoV-2) as well as the structural dynamics of SARS-CoV-2 evolution. We relate the broad-spectrum antiviral activity of repositioned molecules to their ability to disrupt virus-raft interactions, challenging the old concept that an antibiotic or anti-parasitic cannot also be an antiviral. We propose a new concept based on the analysis of the electrostatic surface potential to develop, in real time, therapeutic and vaccine strategies adapted to each new viral epidemic.


Subject(s)
COVID-19 , Pandemics , Humans , Pandemics/prevention & control , COVID-19/epidemiology , COVID-19/prevention & control , SARS-CoV-2/genetics , Static Electricity , Antiviral Agents , Gangliosides
5.
Int J Mol Sci ; 23(23)2022 Nov 26.
Article in English | MEDLINE | ID: covidwho-2123707

ABSTRACT

To explore the mechanistic origin that determines the binding affinity of SARS-CoV-2 spike receptor binding domain (RBD) to human angiotensin converting enzyme 2 (ACE2), we constructed the homology models of RBD-ACE2 complexes of four Omicron subvariants (BA.1, BA.2, BA.3 and BA.4/5), and compared them with wild type complex (RBDWT-ACE2) in terms of various structural dynamic properties by molecular dynamics (MD) simulations and binding free energy (BFE) calculations. The results of MD simulations suggest that the RBDs of all the Omicron subvariants (RBDOMIs) feature increased global structural fluctuations when compared with RBDWT. Detailed comparison of BFE components reveals that the enhanced electrostatic attractive interactions are the main determinant of the higher ACE2-binding affinity of RBDOMIs than RBDWT, while the weakened electrostatic attractive interactions determine RBD of BA.4/5 subvariant (RBDBA.4/5) lowest ACE2-binding affinity among all Omicron subvariants. The per-residue BFE decompositions and the hydrogen bond (HB) networks analyses indicate that the enhanced electrostatic attractive interactions are mainly through gain/loss of the positively/negatively charged residues, and the formation or destruction of the interfacial HBs and salt bridges can also largely affect the ACE2-binding affinity of RBD. It is worth pointing out that since Q493R plays the most important positive contribution in enhancing binding affinity, the absence of this mutation in RBDBA.4/5 results in a significantly weaker binding affinity to ACE2 than other Omicron subvariants. Our results provide insight into the role of electrostatic interactions in determining of the binding affinity of SARS-CoV-2 RBD to human ACE2.


Subject(s)
Angiotensin-Converting Enzyme 2 , SARS-CoV-2 , Spike Glycoprotein, Coronavirus , Humans , Angiotensin-Converting Enzyme 2/chemistry , COVID-19 , Mutation , Protein Binding , Static Electricity , Spike Glycoprotein, Coronavirus/chemistry
6.
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
7.
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
8.
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
9.
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
10.
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
11.
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
12.
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
13.
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 Drug Treatment , Spike Glycoprotein, Coronavirus , Antiviral Agents/chemistry , Antiviral Agents/pharmacology , Humans , SARS-CoV-2 , Spike Glycoprotein, Coronavirus/chemistry , Spike Glycoprotein, Coronavirus/genetics , Spike Glycoprotein, Coronavirus/metabolism , Static Electricity , Vanadates/pharmacology , Virus Internalization
14.
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
16.
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
17.
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
19.
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 , Density Functional Theory , Fullerenes/chemistry , Humans , Nanostructures/administration & dosage , Quantum Theory , Spectrophotometry, Ultraviolet , Static Electricity , COVID-19 Drug Treatment
20.
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
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