Computational Insights Into the Effects of the R190K and N121Q Mutations on the SARS-CoV-2 Spike Complex With BiliverdinMolecular Biosciences Published on 2021-12-132022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] addition antibody Biliverdin binding binding site cause conducted conformational change COVID-19 Effect Hydrogen bond hydrogen bonds indicated insight Interaction MM/GBSA calculation molecular Molecular dynamics simulation molecular mechanism mutant mutants Mutation mutations promoted SARS-CoV-2 spike significantly spike the binding affinity the SARS-CoV-2 wild-type [DOI] 10.3389/fmolb.2021.791885 PMC 바로가기 [Article Type] Molecular Biosciences
SARS-CoV-2–host cell surface interactions and potential antiviral therapiesArticles Published on 2021-12-102022-10-29 Journal: Interface Focus [Category] COVID-19, [키워드] ACE2 Antiviral antiviral therapy antivirals approved binding Cell conformational change COVID-19 COVID-19 patient domain drug Establishing evaluate example food form host cell surface human Angiotensin-converting enzyme Hydrogen bond initial Interaction molecular monoclonal antibodies monoclonal antibody non-structural proteins polymerase potential mechanism protease Protein receptor Receptor binding domain receptors reduce Remdesivir resulting SARS-CoV-2 secondary structure Spike protein targeted therapy the S protein therapy Viral RNA [DOI] 10.1098/rsfs.2020.0081 PMC 바로가기 [Article Type] Articles
Inhibition of Viral Membrane Fusion by Peptides and Approaches to Peptide DesignReview Published on 2021-12-092022-10-28 Journal: Pathogens [Category] COVID-19, [키워드] 6-helix bundle approach binding CD4 cellular plasma membrane coiled coil computation methods computational method conformational change database filoviruses fusion fusion protein gp120 Hepatitis herpesvirus HIV-1 Infection Influenza Influenza virus inhibit inhibition interfere involved membrane membrane fusion MERS peptide Peptide design Peptide inhibitor Protein receptor receptors SARS coronaviruses SARS-CoV-2 sequence Spike protein surface protein synthetic undergo viral envelope protein virus virus entry viruses [DOI] 10.3390/pathogens10121599 PMC 바로가기 [Article Type] Review
Pre-Steady-State Kinetics of the SARS-CoV-2 Main Protease as a Powerful Tool for Antiviral Drug DiscoveryPharmacology Published on 2021-12-062022-10-31 Journal: Frontiers in Pharmacology [Category] COVID-19, [키워드] binding binding constant binding mechanism catalytically cleavage complex component Compound conformational conformational change COVID-19 drug Drug discovery effective Efficacy enzyme examined inactive induce inhibit inhibitor inhibitor binding interact Interaction investigated kinetic analysis kinetic mechanism Kinetics less M pro main protease molecular docking mutant peptide platform polyprotein pre-steady-state kinetics Quantitative responsible SARS-CoV-2 SARS-CoV-2 main protease Specific stopped-flow subsequent substrate cleavage the SARS-CoV-2 Treatment viral replication Virtual screening wild-type [DOI] 10.3389/fphar.2021.773198 PMC 바로가기 [Article Type] Pharmacology
Dynamics prediction of emerging notable spike protein mutations in SARS-CoV-2 implies a need for updated vaccinesSARS-CoV-2에서 떠오르는 주목할만한 스파이크 단백질 돌연변이의 역학 예측은 업데이트된 백신의 필요성을 의미합니다Article Published on 2021-12-012022-09-11 Journal: Biochimie [Category] SARS, 변종, 진단, [키워드] addition Alpha antigenicity B.1.1.7 B.1.351 B.1.617.2 Beta binding cause clade cleavage conformational change COVID-19 D614G Delta dominant variant Dynamics Efficacy exhibited flexibility furin furin cleavage Gamma human cell include lack molecular molecular dynamics Mutation mutation D614G neutralization Nextstrain notable other variant other variants P.1 pathogenicity polybasic predict previous study Protein question RBD Receptor-binding domain SARS-CoV-2 spike Spike protein stability structural biology Structure Superimposition the antibody the receptor-binding domain the spike protein Thermodynamics Vaccine Vaccines variant variants virus wild type Wuhan [DOI] 10.1016/j.biochi.2021.08.011 PMC 바로가기 [Article Type] Article
Can the SARS-CoV-2 Spike Protein Bind Integrins Independent of the RGD Sequence?Cellular and Infection Microbiology Published on 2021-11-182022-10-31 Journal: Frontiers in Cellular and Infection Microbiology [Category] COVID-19, MERS, SARS, [키워드] ACE2 analyzed angiotensin-converting enzyme 2 Betacoronavirus betacoronaviruses bind binding bioinformatics Can canonical changes in collected Computational study conformational change conserved coronavirus 2 coronavirus strains domain ENhance entry receptor explain expression Factor help Host host cell identify independent independent of integrin integrin-binding motif Integrins ligands mapped motif motifs Mutation occur Other phylogenetically predicted RaTG13 recent recorded Region RGD rotaviruses SARS-CoV SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 spike protein sequence sequence similarity shown solvent spike Spike protein Spike proteins spike receptor-binding domain suggested the SARS-CoV-2 the spike protein viral pathogens virus [DOI] 10.3389/fcimb.2021.765300 PMC 바로가기 [Article Type] Cellular and Infection Microbiology
In depth analysis of Cyprus-specific mutations of SARS-CoV-2 strains using computational approaches계산 접근법을 사용하여 SARS-COV-2 균주의 키프로스-특이 적 돌연변이의 깊이 분석Research Published on 2021-11-132022-09-10 Journal: BMC Genomic Data [Category] MERS, SARS, 변종, [키워드] Alter Amino acid Analysis appear association can not changes in computational approach Computational approaches conformational change Course Cyprus-specific mutations death depth analysis Frequency generate genetic data GISAID indication information lead Linear regression Linear regression model linear regression models Mutation National nucleotide nucleotide position ORF1ab gene pandemic Prevalence prevalent Protein protein structure public health Regression model regression models Result SARS-CoV-2 SARS-CoV-2 mutation SARS-CoV-2 mutations SARS-CoV-2 strain SARS-CoV-2 strains selective sequence significantly single mutation specific mutations statistical analysis Structural prediction supplementary material the SARS-CoV-2 unique Viral viral pathogenicity Viral virulence [DOI] 10.1186/s12863-021-01007-9 PMC 바로가기 [Article Type] Research
Exposing structural variations in SARS-CoV-2 evolutionSARS-CoV-2 진화의 구조적 변이 노출Article Published on 2021-11-112022-09-10 Journal: Scientific Reports [Category] MERS, SARS, 변종, [키워드] ACE2 acute disease Affect affinity aligned Alpha Alpha variant Analysis B.1.1.7 B.1.617.2 conformational change conformations contributed coronavirus Course Critical delta variant disease effective Effectiveness Evolution function human cells integration lack Lineage Lineage B.1.1.7 Mutation mutations Physicochemical properties physicochemical property physiochemical property Protein protein sequence protein structure residue SARS-CoV SARS-CoV-2 SARS-CoV-2 evolution SARS-CoV-2 variants Spike protein Structural analysis structural biology Structural variation structural variations Structure structures the SARS-CoV-2 Vaccine variant Viral viral infection virus Virus evolution [DOI] 10.1038/s41598-021-01650-3 PMC 바로가기 [Article Type] Article
Cosolvent and Dynamic Effects in Binding Pocket Search by Docking SimulationsArticle Published on 2021-11-032022-10-29 Journal: Journal of Chemical Information and Modeling [Category] COVID-19, MERS, SARS, [키워드] acute respiratory syndrome addition binding free energy binding site classical Clustering Combination conformational conformational change coronavirus criteria docking docking result drug Drug discovery dynamic Effect Efficacy ENhance expected food IMPROVE inefficient lack Ligand Local molecular performed pocket probe Protein provided RdRP RNA-dependent RNA polymerase SARS-CoV-2 Simulation solvent Structure target protein Trajectories United State Virtual screening [DOI] 10.1021/acs.jcim.1c00924 PMC 바로가기 [Article Type] Article
Infection-enhancing anti-SARS-CoV-2 antibodies recognize both the original Wuhan/D614G strain and Delta variants. A potential risk for mass vaccination?감염 강화 항SARS-CoV-2 항체는 원래의 우한/D614G 균주와 델타 변이체를 모두 인식합니다. 대량 백신 접종의 잠재적 위험?Comment Published on 2021-11-012022-09-11 Journal: The Journal of Infection [Category] SARS, 변종, [키워드] ADE analyzed anti-SARS-CoV-2 antibody antibody approaches binding conformational change COVID-19 pandemic Delta delta variant Delta variants epitope Epitopes facilitate favor higher affinity host cell host cell membrane in vitro in vivo induce Infection Interaction mechanism molecular mRNA N-terminal domain neutralization Neutralizing Neutralizing antibodies neutralizing antibody NTD NTDs pandemic potential risk receiving Receptor binding domain recognize reported SARS-CoV-2 spike protein sequence Spike protein spike trimer the SARS-CoV-2 the spike protein vaccinated individual vaccinated individuals Vaccine variants viral vectors virus infection was performed Wuhan strain [DOI] 10.1016/j.jinf.2021.08.010 PMC 바로가기 [Article Type] Comment