Lipopeptides against COVID-19 RNA-dependent RNA polymerase using molecular docking분자 도킹을 사용한 COVID-19 RNA 의존성 RNA 중합효소에 대한 리포펩티드Article Published on 2021-12-012022-09-11 Journal: Biomedical journal [Category] SARS, 변종, 치료제, [키워드] affinities Amino acid amino acids Analysis approach approaches binding Biological functions caused complex conserved Coronaviral coronavirus disease Coronavirus disease 2019 COVID-19 disease drug drug candidate FDA-approved drug fingers free energy hydrogen hydrogen bonds hydrophobic hydrophobic interactions Interaction iron lipopeptide molecular docking Mutation Nsp12 pandemic predict Remdesivir Replication responsible RNA-dependent RNA polymerase Salt Bridge SARS-CoV-2 Seven Spread the disease thumb Transcription Treatment Vaccine virus was used with COVID-19 [DOI] 10.1016/j.bj.2021.11.010 PMC 바로가기 [Article Type] Article
Analysing the impact of the two most common SARS-CoV-2 nucleocapsid protein variants on interactions with membrane protein in silicoShort Communications Published on 2021-09-202022-10-30 Journal: Journal of Genetic Engineering & Biotechnology [Category] COVID-19, [키워드] acute respiratory syndrome analysed Analysing coronavirus function globe in silico Interaction less M protein membrane protein mutant Mutation N protein N-M protein interactions nucleocapsid protein predicted Protein proteomics reported Research Salt Bridge SARS-CoV-2 SARS-CoV-2 nucleocapsid sensitivity significant difference supplementary material temperature the SARS-CoV-2 variant virion wild type [DOI] 10.1186/s43141-021-00233-z PMC 바로가기 [Article Type] Short Communications
Molecular Dynamics Simulation Study of the Interaction between Human Angiotensin Converting Enzyme 2 and Spike Protein Receptor Binding Domain of the SARS-CoV-2 B.1.617 VariantArticle Published on 2021-08-202022-10-28 Journal: Biomolecules [Category] COVID-19, [키워드] angiotensin B.1.617 B.1.617 variant binding caused change conformational change conserved COVID-19 pandemic delta variant disrupt Dynamics E484Q electrostatic ENhance favor hACE2 help Host Human human Angiotensin-converting enzyme Immune escape intramolecular interaction introduced L452R Lineage molecular dynamics Molecular dynamics simulation mutant Mutation Neutralizing antibodies performed Prevent Protein Proteins RBD Receptor binding domain S protein Salt Bridge SARS-CoV-2 Simulation spike Spike protein stability Structure the RBD the S protein the SARS-CoV-2 the SARS-CoV-2 virus Variation viral S protein wild type [DOI] 10.3390/biom11081244 PMC 바로가기 [Article Type] Article
N439K Variant in Spike Protein Alter the Infection Efficiency and Antigenicity of SARS-CoV-2 Based on Molecular Dynamics SimulationCell and Developmental Biology Published on 2021-08-032022-10-31 Journal: Frontiers in Cell and Developmental Biology [Category] COVID-19, [키워드] ACE2 acute respiratory syndrome addition Analysis antigenicity binding free energy changes coronavirus coronavirus disease COVID-19 Diagnosis Dynamics Effect Efficiency electrostatic enzyme Epidemic greater Guidance hACE2 higher affinity Infection mechanism molecular dynamics Molecular dynamics simulation Mutation mutations N439K neutralization Neutralizing neutralizing antibody neutralizing monoclonal antibody offer outbreak protein-protein interaction RBD RBD region Receptor binding domain REGN10987 Salt Bridge SARS-CoV-2 Simulation spike Surveillance the SARS-CoV-2 wild-type [DOI] 10.3389/fcell.2021.697035 PMC 바로가기 [Article Type] Cell and Developmental Biology
The molecular basis for SARS-CoV-2 binding to dog ACE2Article Published on 2021-07-072022-10-04 Journal: Nature Communications [Category] SARS, 변종, [키워드] ACE2 angiotensin-converting enzyme 2 binding cells complex Contact COVID-19 pandemic Cross-species transmission domain hACE2 highlight host range human ACE2 Hydrogen bond increase infect infected with SARS-CoV-2 molecular basis MONITOR Mutation N501Y mutation potential transmission Protein provide pseudotyped RBD receptor Receptor binding domain residues reveal Salt Bridge SARS-CoV-2 SARS-CoV-2 mutation Spike protein Spread the binding affinity the RBD the SARS-CoV-2 viral infection virus [DOI] 10.1038/s41467-021-24326-y PMC 바로가기 [Article Type] Article
In-silico screening for identification of potential inhibitors against SARS-CoV-2 transmembrane serine protease 2 (TMPRSS2)SARS-CoV-2 막횡단 세린 프로테아제 2(TMPRSS2)에 대한 잠재적 억제제 식별을 위한 인실리코 스크리닝Article Published on 2021-07-012022-09-11 Journal: European journal of pharmaceutical sciences : offi [Category] SARS, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 binding energy binding free energy bridge calculated calculation China complex Compound condition coronavirus COVID COVID-19 docking downloaded drug drug repositioning eight Emergency form free energy highest homology human cell hydrogen Hydrogen bond hydrophobic hydrophobic interactions infected patients inhibitor Interaction Mechanics Medicine Medicines MM/PBSA molecular docking Molecular mechanics pandemic performed Physicochemical properties Protein protein structure protein-ligand reducing Research residues respiratory infection responsible salt Salt Bridge SARS-CoV-2 SARS-CoV-2 virus screened Serine serine protease Spread stability the SARS-CoV-2 virus TMPRSS2 TMPRSS2 protein transmembrane region transmembrane serine protease transmembrane serine protease 2 Transmissibility viral entry Virtual screening virus were used Wuhan Zinc ZINC database [DOI] 10.1016/j.ejps.2021.105820 PMC 바로가기 [Article Type] Article
Identification of 13 Guanidinobenzoyl- or Aminidinobenzoyl-Containing Drugs to Potentially Inhibit TMPRSS2 for COVID-19 TreatmentArticle Published on 2021-06-302022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, MERS, [키워드] addition Analysis approved arginine assumption binding interaction camostat catalytic domain clinically compounds Coronaviruses COVID-19 docking drug drugs effective group groups hallmark high stability identification inhibit Interaction involved lysine molecular molecular dynamics Molecular dynamics simulation nafamostat Salt Bridge SARS-CoV-2 serine protease TMPRSS2 Spread suggested supported TMPRSS2 TMPRSS2 inhibitor Treatment trypsin viral entry [DOI] 10.3390/ijms22137060 PMC 바로가기 [Article Type] Article
Virtual high throughput screening: Potential inhibitors for SARS-CoV-2 PL PRO and 3CL PRO proteases가상 고처리량 스크리닝: SARS-CoV-2 PL PRO 및 3CL PRO 프로테아제에 대한 잠재적 억제제Article Published on 2021-06-152022-09-11 Journal: European journal of pharmacology [Category] SARS, 신약개발, 치료제, [키워드] 3CL 3CL pro 3CL(pro) Abivertinib active site activity acute respiratory syndrome affected approved drug approved drugs bemcentinib binding free energy carried causative agent clinical trial Clofazimine Compound compounds COVID-19 COVID-19 infection dasabuvir database drug Drug administration drug repositioning duplication Ergotamine FDA FIVE food Food and Drug Administration free energy hydrogen Hydrogen bond hydrophobic hydrophobic interactions in silico Infection inhibit inhibitor inhibitors interactions life cycle MD simulation natural Novel coronavirus Pacritinib pandemic PL(pro) Potential product protease Proteases Protein PubChem database respiratory Salt Bridge SARS-CoV-2 selected severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus-2 Source Specy Spread stability these compounds treating COVID-19 Treatment Zinc ZINC database [DOI] 10.1016/j.ejphar.2021.174082 PMC 바로가기 [Article Type] Article
Mutations in the B.1.1.7 SARS-CoV-2 Spike Protein Reduce Receptor-Binding Affinity and Induce a Flexible Link to the Fusion PeptideArticle Published on 2021-05-082022-10-28 Journal: Biomedicines [Category] COVID-19, [키워드] A570D ACE2 ACE2 binding Affect affected affinity Analysis B.1.1.7 B.1.1.7 variant binding affinity biochemical Cell consequence Contact COVID-19 D614G D614G mutation fusion fusion peptide Interaction interface region linear molecular Molecular dynamics simulation Mutation N501Y N501Y mutation Patient RBD Receptor binding reduced Salt Bridge SARS-CoV-2 significantly spike Spike protein stability starting point structural flexibility The B.1.1.7 the RBD the receptor-binding domain the SARS-CoV-2 the SARS-CoV-2 virus the spike protein trimer variant virus wild type [DOI] 10.3390/biomedicines9050525 PMC 바로가기 [Article Type] Article
D936Y and Other Mutations in the Fusion Core of the SARS-CoV-2 Spike Protein Heptad Repeat 1: Frequency, Geographical Distribution, and Structural EffectSARS-CoV-2 스파이크 단백질 헵타드 반복 1의 융합 코어에서 D936Y 및 기타 돌연변이: 빈도, 지리적 분포 및 구조적 효과Article Published on 2021-04-302022-09-10 Journal: Molecules [Category] MERS, SARS, 변종, [키워드] accumulated accumulating acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 Affect cellular membrane collected Complete core coronavirus COVID-19 crown Effect Europe Frequency fusion genomic sequence GISAID glycoprotein heptad repeat host cells Infectivity Interaction investigated involved membrane fusion molecular molecular dynamics Mutation mutations N-terminal Other pre-fusion Protein Repeat resource respiratory S protein salt Salt Bridge SARS-CoV-2 SARS-CoV-2 entry SARS-CoV-2 genomic sequences sequence sequences severe acute respiratory syndrome Coronavirus spike Spike protein Spread strong interactions structures the SARS-CoV-2 USA Viral virus virus infectivity while [DOI] 10.3390/molecules26092622 PMC 바로가기 [Article Type] Article