Prioritizing antiviral drugs against SARS-CoV-2 by integrating viral complete genome sequences and drug chemical structuresArticle Published on 2021-03-182022-10-04 Journal: Scientific Reports [Category] SARS, 바이오마커, 치료제, [키워드] ACE2 antiviral drug applied approved drug association AUC binding energy caused clinical trial Complete Computational biology and bioinformatics Computer science coronavirus SARS-CoV-2 COVID-19 Critical curated CVs datasets domain drug Drug discovery enzyme febrile genome sequence heterogeneous identify information technology molecular outbreak receptor Remdesivir Respiratory disease restart ribavirin SARS-CoV-2 significantly similarity small molecule Spike protein Structure suggested the SARS-CoV-2 VDA virus-drug association viruses [DOI] 10.1038/s41598-021-83737-5 PMC 바로가기 [Article Type] Article
Metal-Bound Methisazone; Novel Drugs Targeting Prophylaxis and Treatment of SARS-CoV-2, a Molecular Docking StudyArticle Published on 2021-03-152022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, SARS, [키워드] addition binding binding energy binding interaction binding pocket Compound COVID-19 cumulative docking study drug effective higher affinity highest identify in silico increases in inhibiting investigated involved lack molecular docking novel Papain-like protease Prophylaxis protease Protein RdRP replication of SARS-CoV-2 RNA polymerase SARS-CoV-2 Spike protein targeting tested the spike protein these compound Treatment [DOI] 10.3390/ijms22062977 PMC 바로가기 [Article Type] Article
Structure-Based Virtual Screening Identifies Multiple Stable Binding Sites at the RecA Domains of SARS-CoV-2 Helicase EnzymeArticle Published on 2021-03-072022-10-30 Journal: Molecules [Category] COVID-19, SARS, [키워드] Analysis approach ATP AutoDock average binding affinity binding energy binding free energy binding site complexes Compound COVID-19 COVID-19 pandemic criteria Critical database demonstrated disease docking domain drug drug-likeness enzyme Helicase metabolism molecular dynamic simulation MPD3 Multiple Nilotinib non-toxic physicochemical phytochemicals plant predict Protein PubChem RecA regulate repeated RNA SARS-CoV-2 SARS-CoV-2 helicase Scientific community screened Screening screening process Simulation study Site Spread STABLE the SARS-CoV-2 therapeutic strategy triangular Virtual screening was performed ZINC database [DOI] 10.3390/molecules26051446 PMC 바로가기 [Article Type] Article
1,2,3,4,6-Pentagalloyl Glucose, a RBD-ACE2 Binding Inhibitor to Prevent SARS-CoV-2 InfectionPharmacology Published on 2021-03-042022-10-31 Journal: Frontiers in Pharmacology [Category] COVID-19, [키워드] 1, 2, 3, 4, 6-pentagalloyl glucose ACE2 addition adopted Antiviral bind binding binding affinity binding domain binding energy BLI block blockade caused cellular confirmed COVID-19 case country COVID-19 determine dose drug Efficacy ELISA exhibit Face mask global public health Glucose hACE2 HEK293 cells human Angiotensin-converting enzyme human host cells immunized immunocytochemistry lentivirus mice molecular docking molecular interaction MTD natural antiviral outbreak overexpressing Protein RBD RBD-ACE2 RBD-ACE2 inhibitor receptor receptors residue responsible Safe SARS-CoV-2 SARS-CoV-2 vaccine SARS-CoV-2 virus SARS-CoV-2-RBD the SARS-CoV-2 Vaccine viral infection wild type [DOI] 10.3389/fphar.2021.634176 PMC 바로가기 [Article Type] Pharmacology
Immunoinformatics and Molecular Docking Studies Predicted Potential Multiepitope-Based Peptide Vaccine and Novel Compounds against Novel SARS-CoV-2 through Virtual ScreeningResearch Article Published on 2021-02-262022-10-27 Journal: BioMed Research International [Category] [키워드] Analysis analyzed antigenic epitope antigenic site approach attack authority B-cell epitope binding affinity binding domain binding energy binding interaction Compound conserved coronavirus coronavirus protein coronavirus vaccine CoVs CTL epitope cytotoxic death disease docked complex docking complex drug drug target epitope exhibited exhibiting food Genome HLA Human immunoinformatics inhibit investigated linker mammal MERS-CoV MHC-I molecular docking multiepitope vaccine Multiple new strain novel pathogenic virus peptide peptide vaccine peptide-based vaccine Potential predict predicted Protein Replication reported Result RNA virus SARS-CoV SARS-CoV-2 SARS-CoV-2 coronavirus Screening selected sequence specific treatment spike target the SARS-CoV-2 virus unique variety was performed was used [DOI] 10.1155/2021/1596834 PMC 바로가기 [Article Type] Research Article
Immunoinformatics and Molecular Docking Studies Predicted Potential Multiepitope-Based Peptide Vaccine and Novel Compounds against Novel SARS-CoV-2 through Virtual ScreeningResearch Article Published on 2021-02-262022-10-27 Journal: BioMed Research International [Category] COVID-19, MERS, [키워드] Analysis analyzed antigenic epitope antigenic site approach attack authority B-cell epitope binding affinity binding domain binding energy binding interaction Compound conserved coronavirus coronavirus protein coronavirus vaccine CoVs CTL epitope cytotoxic death disease docked complex docking complex drug drug target epitope exhibited exhibiting food Genome HLA Human immunoinformatics inhibit investigated linker mammal MERS-CoV MHC-I molecular docking multiepitope vaccine Multiple new strain novel pathogenic virus peptide peptide vaccine peptide-based vaccine Potential predict predicted Protein Replication reported Result RNA virus SARS-CoV SARS-CoV-2 SARS-CoV-2 coronavirus Screening selected sequence specific treatment spike target the SARS-CoV-2 virus unique variety was performed was used [DOI] 10.1155/2021/1596834 PMC 바로가기 [Article Type] Research Article
Repurposing FDA-approved drugs to fight COVID-19 using in silico methods: Targeting SARS-CoV-2 RdRp enzyme and host cell receptors (ACE2, CD147) through virtual screening and molecular dynamic simulationsResearch article Published on 2021-02-252022-10-05 Journal: Informatics in Medicine Unlocked [Category] 신약개발, 치료제, [키워드] ACE2 approach binding energy candidate CD147 combating COVID-19 COVID-19 pandemic demonstrated drug Drug repurposing effective enzyme FDA-approved drug FIVE Host host cell receptor in silico indicated inhibitor Interaction investigated ledipasvir MD simulation molecular polymerase RdRP receptor receptors repurposing Result SARS-CoV-2 SARS-CoV-2 RdRp screened selected Seven structural protein target targeting treatments of COVID-19 viral entry Virtual screening [DOI] 10.1016/j.imu.2021.100541 [Article Type] Research article
In silico evaluation of the compounds of the ayurvedic drug, AYUSH-64, for the action against the SARS-CoV-2 main proteaseOriginal Research Article (Experimental) Published on 2021-02-252022-10-30 Journal: Journal of Ayurveda and Integrative Medicine [Category] COVID-19, [키워드] 2019-nCoV 6LU7 Abstract Analysis Anti-inflammatory anti-viral drug approved AutoDock AYUSH-64 binding energy Clinical studies Clinical use complex Compound conducted Corona Council COVID-19 Cys145 disease docked drug drug target Dynamics simulations enzyme Epidemic evaluate exhibit health emergency highest HIS164 identify Image in silico India ingredient Interaction Ligand M pro main protease management material molecular molecular docking molecular dynamics Molecular dynamics simulation objective pandemic PDB performed positive potential treatment option protease Public residues respiratory Result SARS-CoV-2 screened selected stability the disease the SARS-CoV-2 Vaccine were used [DOI] 10.1016/j.jaim.2021.02.004 PMC 바로가기 [Article Type] Original Research Article (Experimental)
Structure-Based Identification of Natural Products as SARS-CoV-2 M pro Antagonist from Echinacea angustifolia Using Computational ApproachesArticle Published on 2021-02-152022-10-28 Journal: Viruses [Category] COVID-19, [키워드] Echinacea-angustifolia antagonist antiviral drug approaches binding energy carried catalytic caused co-crystallized conformational conformations Coulomb COVID-19 de novo death docked docking drug-likeness Echinacea Echinacoside effective elevated exhibited higher affinity identification inhibitory Interaction intermolecular contact Inulin lack Ligand M pro microbial molecular Molecular dynamics simulation natural natural products novel SARS-CoV-2 virus pandemic Prevent Probability product protease Quercetagetin Quercetagetin 7-glucoside replication of SARS-CoV-2 respiratory infections SARS-CoV-2 selected stability structure-based screening the SARS-CoV-2 therapeutic agents van der Waal [DOI] 10.3390/v13020305 PMC 바로가기 [Article Type] Article
Identification of potential antivirals against SARS-CoV-2 using virtual screening methodResearch article Published on 2021-02-102022-10-05 Journal: Informatics in Medicine Unlocked [Category] 신약개발, 치료제, [키워드] Absorption Amprenavir analogues Analysis Antiviral antiviral drug antivirals approved binding energy Cidofovir Coronavirus infection COVID-19 darunavir Diseases docking score domain drug drug candidate Drug repurposing drugs Effects Epidemic excretion experimental validation Fosamprenavir identification in vivo Indinavir molecular docking predicted prevalent protease Protein Proteins Receptor binding domain retrieved RNA binding protein SARS-CoV-2 SARS-CoV-2 virus sequence telbivudine tenofovir Trial triggered urgency viral infections Virtual screening was used [DOI] 10.1016/j.imu.2021.100531 [Article Type] Research article