Spike Proteins of SARS-CoV and SARS-CoV-2 Utilize Different Mechanisms to Bind With Human ACE2Molecular Biosciences Published on 2020-12-092022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] ACE2 analyzed angiotensin-converting enzyme 2 bind binding binding mechanism calculated computational approach contributing to COVID-19 drug design electrostatic electrostatic force feature Features Health help host cells Human human ACE2 Hydrogen bond indicate Infection initiate Interaction involved mechanism Molecular dynamic Mutation outbreak Protein protein- protein interactions RBD Receptor binding domain residue robust S protein Salt Bridge SARS SARS-CoV SARS-CoV S protein SARS-CoV-2 SARS-CoV-2 S protein spike Spike protein the SARS-CoV-2 treatments for COVID-19 virus [DOI] 10.3389/fmolb.2020.591873 PMC 바로가기 [Article Type] Molecular Biosciences
Screening marine algae metabolites as high-affinity inhibitors of SARS-CoV-2 main protease (3CLpro): an in silico analysis to identify novel drug candidates to combat COVID-19 pandemicArticle Published on 2020-11-212022-10-27 Journal: Applied Biological Chemistry [Category] COVID-19, [키워드] 3CLpro Absorption Analysis binding energy Callophysin A catalytic clinical trials clinically complex Compound compounds Computational approaches COVID-19 COVID-19 pandemic Cys145 database dissemination docking docking affinity drug candidate excretion free energy His41 hydrogen bonds hydrophobic interactions identify in silico analysis in vitro in vivo indicated inhibitor inhibitors of SARS-CoV-2 Marine-derived compounds metabolite Molecular docking and simulation molecular dynamics pandemic protease residue Salt Bridge SARS-CoV-2 screened Screening Seaweeds stability Stage suggested Virtual screening was performed Wuhan [DOI] 10.1186/s13765-020-00564-4 PMC 바로가기 [Article Type] Article
Dynamics of the ACE2–SARS-CoV-2/SARS-CoV spike protein interface reveal unique mechanismsArticle Published on 2020-08-262022-10-29 Journal: Scientific Reports [Category] COVID-19, MERS, [키워드] ACE2 acute respiratory syndrome binding caused Contact coronavirus coronavirus disease COVID-19 disrupt drug Dynamics ENhance enzyme evaluate Host host receptor Hydrogen bond Interaction mechanism molecular Molecular dynamics simulation Molecular modelling pandemic performed Protein public health Receptor binding domain reported residue residues Salt Bridge SARS virus SARS-CoV SARS-CoV-2 SARS-CoV-2 S protein Spike protein stability STABLE Structure suggested the binding affinity Treatment unique Viral proteins virus entry [DOI] 10.1038/s41598-020-71188-3 PMC 바로가기 [Article Type] Article
Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions530 Published on 2020-06-232022-10-29 Journal: Proceedings of the National Academy of Sciences of [Category] COVID-19, SARS, [키워드] 2019 novel coronavirus 80R ACE2 acute respiratory syndrome antibody binding carried cause complex Contact contagious contribute coronavirus coronavirus disease COVID-19 Diagnosis Effect electrostatic enhanced enzyme Epidemic FIVE greater help homology host receptor hydrophobic hydrophobic interaction hydrophobic packing Lancet molecular dynamics Mutation NAT Nature Neutralizing nonspecific outbreak polar proline Protein–protein interaction protein–protein interaction Receptor binding Receptor binding domain receptor protein relative free energy of binding residue responsible reveal Salt Bridge SARS Coronavirus SARS-CoV SARS-CoV-2 sequence Significance similarity Surveillance the SARS-CoV-2 trajectory transmission rate [DOI] 10.1073/pnas.2008209117 PMC 바로가기 [Article Type] 530
SARS‐CoV‐2, an evolutionary perspective of interaction with human ACE2 reveals undiscovered amino acids necessary for complex stabilityOriginal Article Published on 2020-05-072022-10-31 Journal: Evolutionary Applications [Category] COVID-19, [키워드] ACE2 Amino acid Analysis Betacoronavirus betacoronavirus spike protein binding cell receptor complex conserved coronavirus Critical death determine directional effective ENhance evolutionary dynamics Factor FIVE genomic region glycine hACE2 host cells human ACE2 human cell human cells human host implicated IMPROVE infect Infection infections inhibiting binding Interaction modeling molecular dynamics performed Perspective Positive selection predict purifying selection receptor receptor ACE2 receptor‐binding domain residue reveal Salt Bridge SARS‐CoV‐2 SARS‐CoV‐2 selection pressure spike glycoprotein Spike protein stability viral evolution viral lineages viral spike protein virus [DOI] 10.1111/eva.12980 PMC 바로가기 [Article Type] Original Article
Immunoinformatics‐aided identification of T cell and B cell epitopes in the surface glycoprotein of 2019‐nCoVResearch Article Published on 2020-03-032022-11-01 Journal: Journal of medical virology [Category] COVID-19, MERS, SARS, [키워드] 2019 novel coronavirus 2019‐nCoV approach Asia B cell epitope binding candidate caused China complexes confirmed case coronavirus COVID‐19 CTL CTL epitope CTL epitopes cytotoxic T lymphocyte death East eight epitope Epitope prediction FIVE glycoprotein histocompatibility complex Hydrogen bond identify immune responses immunoinformatics Interaction MHC MHC class I molecular Molecular dynamics simulation outbreak persistent prevalent Salt Bridge SARS‐CoV‐2 Surface glycoprotein T cell Vaccine development Vaccines viral surface [DOI] 10.1002/jmv.25698 PMC 바로가기 [Article Type] Research Article