Receptor binding domain of SARS-CoV-2 from Wuhan strain to Omicron B.1.1.529 attributes increased affinity to variable structures of human ACE2우한 균주에서 Omicron B.1.1.529까지의 SARS-CoV-2 수용체 결합 도메인은 인간 ACE2의 가변 구조에 대한 증가된 친화성을 특성으로 합니다.Article Published on 2022-07-012022-09-11 Journal: Journal of infection and public health [Category] COVID19(2023년), MERS, SARS, 변종, 진단, 치료기술, [키워드] ACE2 ACE2 receptor ACE2 receptors ACE2 variant ACE2 variants ACE2-RBD affinity analysed Analysis angiotensin Angiotensin-converting enzyme attribute B.1.1.529 binding binding domain binding efficiency binding energy Care caused changes in coding region complexes contributing to COVID-19 detect determine docking dynamic Dynamic simulation enzyme Genetic variant genetic variants global pandemic help highlight homology model Homology models Human human ACE2 human host Infectious disease Interaction isolates lead management molecular molecular dynamics nucleotide omicron pathogenic polymorphism Protein docking RBD RBD complex RBDs receptor Receptor binding domain Repository retrieved risk RMSD RMSF Safe SARS-CoV-2 SARS-CoV-2 genome SARS-CoV-2 genomes SARS-COV-2 infection SARS-CoV-2 strain SARS-CoV-2 virus SARS‐CoV‐2 selected severity single nucleotide stability Structural variant structural variants Structure the RBD Total variant Variation was performed wildtype Wuhan Wuhan strain [DOI] 10.1016/j.jiph.2022.06.004 PMC 바로가기 [Article Type] Article
Discovery of novel TMPRSS2 inhibitors for COVID-19 using in silico fragment-based drug design, molecular docking, molecular dynamics, and quantum mechanics studiesResearch article Published on 2022-02-022022-10-05 Journal: Informatics in Medicine Unlocked [Category] 신약개발, [키워드] Activation acute respiratory syndrome binding ability binding affinity calculated Cell cleaving coronavirus COVID-19 database develop Disease progression docking docking score drug design Drug discovery effective fragment-based drug design functional homology model homology modeling in silico inhibit involved molecular molecular docking molecular dynamics Mutation over Quantum mechanics SARS-CoV-2 screened serine protease TMPRSS2 Spike protein target protein the SARS-CoV-2 TMPRSS2 TMPRSS2 inhibitor TMPRSS2 inhibitors TMPRSS2 protein Treatment vaccination virus [DOI] 10.1016/j.imu.2022.100870 [Article Type] Research article
Virtual Screening on Marine Natural Products for Discovering TMPRSS2 InhibitorsChemistry Published on 2021-10-122022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] ACE2 ADME angiotensin-converting enzyme 2 applied blocked blockers camostat CAS Cell cellular compounds COVID-19 distribution docking exhibited homology homology model inhibit inhibitor inhibitory inhibitory activity inhibitory effect introduced metabolism MNP molecular docking Molecular modeling natural performed pharmacokinetic priming product SARS-CoV-2 SARS-CoV-2 entry Screening shown Spike protein three-dimensional structure TMPRSS2 transmembrane serine protease Virtual screening virus were used [DOI] 10.3389/fchem.2021.722633 PMC 바로가기 [Article Type] Chemistry
CoV-AbDab: the coronavirus antibody databaseCoV-AbDab: 코로나바이러스 항체 데이터베이스Article Published on 2021-05-052022-09-12 Journal: Bioinformatics [Category] SARS, 진단, [키워드] antibody Betacoronavirus Biotherapeutics consolidation coronavirus cross-neutralization database death diagnosing disease spread domain effective Efficacy effort epitope Evidence homology model MERS-CoV Metadata molecular Mortality nanobodies nanobody neutralizing antibody pandemic PDB SARS-CoV-1 SARS-CoV-2 sequence sequence information submission therapy Vaccine [DOI] 10.1093/bioinformatics/btaa739 PMC 바로가기 [Article Type] Article
Dieckol and Its Derivatives as Potential Inhibitors of SARS-CoV-2 Spike Protein (UK Strain: VUI 202012/01): A Computational StudyArticle Published on 2021-04-252022-10-30 Journal: Marine Drugs [Category] COVID-19, SARS, [키워드] accelerated ACE2 binding binding affinity complex Compound Computational approaches COVID-19 D614G mutation database derivative Dieckol drug candidate drug-likeness effective electrostatic electrostatic interactions evaluated form free energy high risk homology model hydrogen bonds hydrophobic interaction in silico in vitro in vivo inhibitor Interaction Marine-derived compounds molecular docking Molecular docking and simulation molecular dynamics morbidity and mortality mutated natural compounds pharmacokinetic physicochemical Potential Precision Protein rate of infection RBD RBD of SARS-CoV-2 Receptor binding domain residue SARS-CoV-2 SARS-CoV-2 variant screened Seaweeds spike Spike protein stability suggested the Spike United Kingdom Vaccine Vaccines Van variant Virtual screening Wuhan, China [DOI] 10.3390/md19050242 PMC 바로가기 [Article Type] Article
Computational guided approach for drug repurposing against SARS-CoV-2Research Article Published on 2021-03-022022-10-31 Journal: Future Virology [Category] COVID-19, [키워드] ADMET Analysis antiviral drug approach cardiovascular diseases COVID-19 patients de novo develop docking tool drug drug candidate drug target exhibiting FDA-approved drug homology model hypertension IMPROVE in silico inhibitory Ligand material Model modus operandi molecular Nsp3 nsp5 outbreak Protein Protein modeling respiratory tract infection SARS-CoV-2 SARS-CoV-2 protein screened Treatment was determined [DOI] 10.2217/fvl-2020-0403 PMC 바로가기 [Article Type] Research Article
Ritonavir may inhibit exoribonuclease activity of nsp14 from the SARS-CoV-2 virus and potentiate the activity of chain terminating drugsRitonavir는 SARS-CoV-2 바이러스로부터 nsp14의 엑소리보뉴클레아제 활성을 억제하고 연쇄 종결 약물의 활성을 강화할 수 있습니다Article Published on 2021-01-312022-09-11 Journal: International journal of biological macromolecules [Category] SARS, 신약개발, 치료제, [키워드] active site association attenuate binding binding site calculated causative agent complex Computational study Coronaviridae family COVID19 drug duplication effective inhibitor Exoribonuclease Favipiravir FDA approved drug Genome homology model identify in silico inhibit inhibitor inhibitory effect molecules nsp10 nsp14 nucleotide overlap pandemic premature termination Prevent Protein Remdesivir responsible ribavirin Ritonavir RNA SARS-CoV-2 suggested the Coronaviridae the SARS-CoV-2 virus therapeutic Viral viral genome replication virus was used [DOI] 10.1016/j.ijbiomac.2020.12.038 PMC 바로가기 [Article Type] Article
Effect of An 84-bp Deletion of the Receptor-Binding Domain on the ACE2 Binding Affinity of the SARS-CoV-2 Spike Protein: An In Silico AnalysisArticle Published on 2021-01-292022-10-31 Journal: Genes [Category] COVID-19, [키워드] ACE2 ACE2 receptor affected affinity Attenuated attribute binding Co-infection contribute coronavirus Coronaviruses COVID-19 pandemic Deleterious Deletion dominant Effect element Evolution facilitate future therapeutic genetic alterations Genome genomic homology model Hungary mutant Mutation Patient phenotypic Protein RBD Receptor binding domain recessive Research responsible SARS-CoV-2 SARS-CoV-2 virus Selection Sequencing spike spike-mutant strain the RBD the SARS-CoV-2 the Spike variant virus [DOI] 10.3390/genes12020194 PMC 바로가기 [Article Type] Article
Supporting SARS-CoV-2 Papain-Like Protease Drug Discovery: In silico Methods and BenchmarkingChemistry Published on 2020-11-052022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] acute respiratory syndrome Analysis approach AutoDock Benchmarking binding site caused comparable coronavirus coronavirus disease COVID-19 database DEKOIS 2.0 docking docking tool drug DrugBank ENhance example flexible generate homology model introduced Ligand ligand-bound manuscript pandemic Papain-like protease peptide-like inhibitor performed PLPro provide reported residue SARS-CoV SARS-CoV-2 sequence identity small molecule submission Supporting Virtual screening virus replication VS X-ray [DOI] 10.3389/fchem.2020.592289 PMC 바로가기 [Article Type] Chemistry
Molecular Insights into Human Transmembrane Protease Serine-2 (TMPS2) Inhibitors against SARS-CoV2: Homology Modelling, Molecular Dynamics, and Docking StudiesArticle Published on 2020-10-292022-10-30 Journal: Molecules [Category] COVID-19, MERS, SARS, [키워드] 3D structure ACE2 acute respiratory syndrome Amino acid binding affinity caused complexes coronavirus COVID-19 Dynamics Environment enzyme gabexate homology model host cell Human in silico inhibitors insight Ligand MD simulation molecular dynamics Molecular dynamics simulation novel corona virus pandemic performed predicted priming Protein protein-ligand required S protein SARS-CoV2 SARS-CoV2 infection sequence serine protease stability TMPRSS2 TMPRSS2 gene encode TMPS2 Treatment virus was performed [DOI] 10.3390/molecules25215007 PMC 바로가기 [Article Type] Article