Computational analysis of the phytocompounds of Mimusops elengi against spike protein of SARS CoV2 – An Insilico modelArticle Published on 2023-06-232024-09-05 Journal: International journal of biological macromolecules [Category] update2024, [키워드] binding energy Conventional medicine COVID 19 M. elengi molecular docking therapeutic application [DOI] 10.1016/j.ijbiomac.2023.125553 PMC 바로가기 [Article Type] Article
Potential inhibitory properties of structurally modified quercetin/isohamnetin glucosides against SARS-CoV-2 Mpro; molecular docking and dynamics simulation strategiesArticle Published on 2023-01-132024-09-05 Journal: Informatics in Medicine Unlocked [Category] update2024, [키워드] binding energy glucoside isorhamnetin main protease quercetin SARS-CoV-2 [DOI] 10.1016/j.imu.2023.101167 PMC 바로가기 [Article Type] Article
In silico analysis of SARS-CoV-2 spike protein N501Y and N501T mutation effects on human ACE2 bindingSARS-CoV-2 스파이크 단백질 N501Y 및 N501T 돌연변이가 인간 ACE2 결합에 미치는 영향에 대한 실리코 분석Article Published on 2022-11-012022-09-11 Journal: Journal of molecular graphics & modelling [Category] COVID19(2023년), SARS, 변종, [키워드] Analysis analyzed anti-SARS-CoV-2 antibodies Anti-viral drugs antisense attachment binding binding energy binding free energy classic Dynamics Effect Effect of mutations on binding energy effective free energy hACE2 hACE2 receptor hACE2-SARS-CoV-2 spike protein binding. handling highlight Host human ACE2 maintain molecular molecular dynamics molecular dynamics simulations Mutation N501Y N501Y and N501T mutations nine outcome predicted Protein binding raised Replication SARS CoV SARS-CoV-2 SARS-CoV-2 mutations SARS-CoV-2 spike protein Spike protein survival Transmissibility treatment strategy Vaccines virus [DOI] 10.1016/j.jmgm.2022.108260 PMC 바로가기 [Article Type] Article
Antiviral potential of diminazene aceturate against SARS-CoV-2 proteases using computational and in vitro approachesArticle Published on 2022-11-012022-11-15 Journal: Chemico-biological interactions [Category] SARS, 치료제, [키워드] 3D structure ACE2 addition antiparasitic approach binding binding energy caused cleavage site COVID-19 Diminazene aceturate disease drug enzyme evaluate experimental model in silico in vitro in vivo inhibit Interaction M pro membrane molecular molecular docking molecular target Prevent processed promote protease Protein Protein Data Bank PyMol reduction in S1 and S2 SARS-CoV-2 SARS-CoV-2 protease spike receptor-binding domain stability targets tested viral replication virus infection was used [DOI] 10.1016/j.cbi.2022.110161 PMC 바로가기
Molecular and Structural Analysis of Specific Mutations from Saudi Isolates of SARS-CoV-2 RNA-Dependent RNA Polymerase and their Implications on Protein Structure and Drug-Protein BindingArticle Published on 2022-10-012022-11-15 Journal: Molecules [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] acute respiratory syndrome Affect approaches binding energy caused collected conformational Coronavirus-2 COVID-19 COVID-19 pandemic develop effort element health system information Interaction isolate molecular Molecular dynamics simulation morbidity and mortality mutant RdRp mutants Mutation mutations Pandemics Protein protein stability RdRP Remdesivir RNA RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 biology SARS-CoV-2 RdRp sequence SARS-CoV2 Saudi Arabia secondary structure significant level Specific Structure therapeutic variety virus wild type wild-type Wuhan, China [DOI] 10.3390/molecules27196475 PMC 바로가기
Identification of doxorubicin as a potential therapeutic against SARS-CoV-2 (COVID-19) protease: a molecular docking and dynamics simulation studiesArticle Published on 2022-10-012022-11-16 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, [키워드] 6LU7 amino acid residue Analysis analyzed Antibiotics Antiviral antiviral drugs AutoDock binding energy caused complex complexes conducted COVID-19 COVID-19 disease COVID-19 pandemic docking Doxorubicin drug drug target host cell identification in silico in viral inhibit Interaction lowest MDs molecular docking Molecular dynamics simulation Prevent protease Protease inhibitor remained Replication residue RMSD RMSF SARS-CoV-2 Scientific community Simulation study stability suggested therapeutic virus [DOI] 10.1080/07391102.2021.1905551 PMC 바로가기
Exploring the role of Xingren on COVID-19 based on network pharmacology and molecular dockingArticle Published on 2022-10-012022-11-16 Journal: Journal of food biochemistry [Category] 유전자 메커니즘, [키워드] Almond Analysis Anxiety Asthma binding energy blood lipids blood pressure Brain China Chinese cough COVID-19 disease disorder docking drugs enrichment analysis function human immunity IL-17 ingredient intervene involved KEGG pathway mechanism metabolic process molecular molecular docking network network pharmacology nine outbreak potential mechanism provide PTGS2 reactive oxygen specy Regulation Research signaling pathway target Treatment variety were used Xingren [DOI] 10.1111/jfbc.14363 PMC 바로가기
Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2Article Published on 2022-10-012022-11-15 Journal: Molecular diversity [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro Antiviral Antiviral compound binding binding affinity binding energy calculated catalytic Characteristics complex Compound Corona COVID-19 COVID19 database determine docked docking drug examined explicit solvent group HCQ Hydroxychloroquine identify inhibitor initial Interaction investigated medium molecular pharmacophore Pharmacophore screening physiological Poisson produced protease Protein RdRP RdRp protein residue RNA-dependent RNA polymerase SARS-CoV2 SARS-CoV2 inhibitor. screened Spike protein therapeutic therapy trajectory treat treated [DOI] 10.1007/s11030-021-10358-5 PMC 바로가기
Virtual screening and molecular dynamics simulation for identification of natural antiviral agents targeting SARS-CoV-2 NSP10Short communication Published on 2022-10-012022-10-05 Journal: Biochemical and Biophysical Research Communication [Category] COVID19(2023년), SARS, 치료제, [키워드] Analysis Antiviral agents binding binding energy calculated Candidates complexes Compound COVID-19 docking enzymatic activity global pandemic inhibitor Interaction molecular dynamics Molecular dynamics simulation natural antiviral New nsp10 Protein RNA replication SARS-CoV-2 SARS-CoV-2 replication SARS-CoV-2 viral selected stimulate suggested Vaccine Vaccine development Variation Virtual screening was performed ZINC database [DOI] 10.1016/j.bbrc.2022.08.029 [Article Type] Short communication
Antiviral COVID-19 protein and molecular docking: In silico characterization of various antiviral compounds extracted from Arisaema jacquemontii BlumeArticle Published on 2022-09-232022-11-15 Journal: Frontiers in Public Health [Category] 치료제, [키워드] 6LU7 A. jacquemontii Blume affinity Analysis Anti-COVID protein antimalarial antioxidant Antiviral antiviral activities Antiviral compound Araceae Arisaema binding binding affinity binding energy Cobra Cobra lily Compound compounds COVID-19 COVID-19 therapeutics Diseases docked docking effective evaluated FIVE Gas Chromatography-Mass Spectrometry GC-MS highest in silico Interaction interactions molecular phytochemical protease Protein SARS virus selected shown these compound treat viral infections [DOI] 10.3389/fpubh.2022.964741 PMC 바로가기