SARS-CoV-2 proteases Mpro and PLpro: Design of inhibitors with predicted high potency and low mammalian toxicity using artificial neural networks, ligand-protein docking, molecular dynamics simulations, and ADMET calculationsArticle Published on 2023-02-012023-07-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), [키워드] ADMET COVID-19 heterocyclic compounds in silico drug design molecular docking Molecular dynamics simulation Mpro/PLpro inhibitors Nirmatrelvir Pyrazolopyridazines Tetrazoles. [DOI] 10.1016/j.compbiomed.2022.106449 PMC 바로가기
Label-Free Analysis of Binding and Inhibition of SARS-Cov-19 Spike Proteins to ACE2 Receptor with ACE2-Derived Peptides by Surface Plasmon ResonanceArticle Published on 2023-01-162023-07-11 Journal: ACS applied bio materials [Category] COVID19(2023년), [키워드] biosensing COVID-19 molecular docking Peptide Inhibitors SARS-CoV-2 Surface plasmon resonance. [DOI] 10.1021/acsabm.2c00832 PMC 바로가기
Potential targets of severe acute respiratory syndrome coronavirus 2 of clinical drug fluvoxamine: Docking and molecular dynamics studies to elucidate viral actionArticle Published on 2023-01-012023-07-11 Journal: Cell biochemistry and function [Category] COVID19(2023년), [키워드] COVID-19 fluvoxamine MMPBSA molecular docking molecular dynamics. [DOI] 10.1002/cbf.3766 PMC 바로가기
Designing multi-epitope monkeypox virus-specific vaccine using immunoinformatics approachArticle Published on 2023-01-012023-06-10 Journal: Journal of infection and public health [Category] Fulltext, 원숭이두창, [키워드] codon optimization Epitope prediction expression analysis molecular docking Monkeypox virus vaccine. [DOI] 10.1016/j.jiph.2022.11.033 PMC 바로가기
Neohesperidin and spike RBD interaction in omicron and its sub-variants: In silico, structural and simulation studiesArticle Published on 2023-01-012023-07-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), [키워드] BA.2 molecular docking molecular dynamics simulations Neohesperidin omicron Spike RBD. [DOI] 10.1016/j.compbiomed.2022.106392 PMC 바로가기
Synthesis and Crystal Structure of Adamantylated 4,5,6,7-Tetrahalogeno-1 H-benzimidazoles Novel Multi-Target Ligands (Potential CK2, M2 and SARS-CoV-2 Inhibitors); X-ray/DFT/QTAIM/Hirshfeld Surfaces/Molecular Docking StudyArticle Published on 2022-12-242023-07-11 Journal: Molecules [Category] COVID19(2023년), [키워드] CK2 inhibitor interactions pattern M2 blocker molecular docking multi-target ligands SARS-CoV-2 inhibitor Structure synthesis. [DOI] 10.3390/molecules28010147 PMC 바로가기
Computer-Aided Screening for Potential Coronavirus 3-Chymotrypsin-like Protease (3CLpro) Inhibitory Peptides from Putative Hemp Seed Trypsinized PeptidomeArticle Published on 2022-12-212023-07-11 Journal: Molecules [Category] COVID19(2023년), [키워드] Antiviral hemp molecular docking peptide. SARS-CoV-2 main protease [DOI] 10.3390/molecules28010050 PMC 바로가기
Polyphenolic Compounds Isolated from Marine Algae Attenuate the Replication of SARS-CoV-2 in the Host Cell through a Multi-Target Approach of 3CLpro and PLproArticle Published on 2022-12-192023-07-11 Journal: Marine Drugs [Category] COVID19(2023년), [키워드] 3CLpro marine natural product molecular docking multi-target approach. PLPro SARS-CoV-2 [DOI] 10.3390/md20120786 PMC 바로가기
In Vitro and In Silico Studies for the Identification of Potent Metabolites of Some High-Altitude Medicinal Plants from Nepal Inhibiting SARS-CoV-2 Spike ProteinArticle Published on 2022-12-152023-07-11 Journal: Molecules [Category] COVID19(2023년), [키워드] molecular docking Molecular dynamics simulation spike protein. Tinospora cordifolia [DOI] 10.3390/molecules27248957 PMC 바로가기
Potential antiviral peptides targeting the SARS-CoV-2 spike proteinArticle Published on 2022-12-022023-07-10 Journal: BMC Pharmacology & Toxicology [Category] COVID19(2023년), [키워드] ACE2 COVID-19 molecular docking Peptide blocker SARS-CoV-2 spike protein. [DOI] 10.1186/s40360-022-00627-w PMC 바로가기