In silico validation of coumarin derivatives as potential inhibitors against Main Protease, NSP10/NSP16-Methyltransferase, Phosphatase and Endoribonuclease of SARS CoV-2Article Published on 2021-11-012022-10-04 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] ADME ADME/T ADP Analysis approach binding binding free energy caused combination therapy Compound coronavirus 2 coumarin COVID-19 COVID-19 infection derivative develop docked docking docking result docking score drug Drug repurposing drug-likeness endoribonuclease enzyme FIVE help identification IMPROVE in silico information inhibitor inhibitory activity Ligand LLC MD simulation molecular pandemic performed protease Protein provide radius of gyration receptor receptor protein respiratory RMSD SARS CoV-2 SARS-CoV-2 Seven stability therapy Treatment USA Virtual screening virus was performed were used WHO [DOI] 10.1080/07391102.2020.1808075 PMC 바로가기 [Article Type] Article
Therapeutic target identification via differential genome analysis of antibiotic resistant Shigella sonnei and inhibitor evaluation against a selected drug targetarticle Published on 2021-10-312024-09-01 Journal: Infection, Genetics and Evolution [Category] 세균성이질, [키워드] Natural product inhibitors Shigella Shigellosis Subtractive genomics Virtual screening [Article Type] article
SARS‐CoV‐2–host proteome interactions for antiviral drug discovery항바이러스 약물 발견을 위한 SARS-CoV-2-호스트 프로테옴 상호작용Article Published on 2021-10-282022-09-10 Journal: Molecular Systems Biology [Category] MERS, SARS, 신약개발, 유전자 메커니즘, 치료제, [키워드] addition Affinity purification analyses Analysis antiviral activity antiviral drug Antiviral effect antiviral effects applied approach biological significance candidate drug caused cofactor cofactors complementary Compound COVID‐19 criterion Critical develop downstream drug Drug discovery effective therapy Host host cell host cell proteases host protein host proteins hub protein identify in viral inhibitory effect Interaction labeling list mass spectrometry methotrexate Microbiology, Virology & Host Pathogen Interaction molecular ORF Pharmacology & Drug Discovery protein targets protein–protein interactions proteome proteomics provided receptors Replication resource SARS‐CoV‐2 SARS‐CoV‐2 suggested understanding Viral viral pathogenesis viral replication Virtual screening virus–host interactions [DOI] 10.15252/msb.202110396 PMC 바로가기 [Article Type] Article
Potential Novel Thioether-Amide or Guanidine-Linker Class of SARS-CoV-2 Virus RNA-Dependent RNA Polymerase Inhibitors Identified by High-Throughput Virtual Screening Coupled to Free-Energy CalculationsArticle Published on 2021-10-152022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, MERS, SARS, [키워드] absence acute respiratory syndrome antiviral drugs binding free energy binding site identification calculated calculation caused class Compound Coronaviridae coronavirus COVID-19 COVID-19 disease database docking drug target effective energy Ensemble docking free-energy calculations global pandemic Identified in silico in silico drug design in vitro inhibitor molecular dynamics Molecular dynamics simulation non-covalent inhibitors novel pathogen performed Potential RdRP RdRp inhibitor representing Research RNA RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 virus Screening the SARS-CoV-2 therapeutic target unique Viral protein Virtual screening [DOI] 10.3390/ijms222011143 PMC 바로가기 [Article Type] Article
Marine Brominated Tyrosine Alkaloids as Promising Inhibitors of SARS-CoV-2Article Published on 2021-10-132022-10-30 Journal: Molecules [Category] COVID-19, MERS, SARS, [키워드] ADME/Tox alkaloid Antiviral antiviral property antiviral treatments binding affinity brominated tyrosine alkaloids confirmed case docking effort Evolution FIVE form glycoprotein Infection Interaction M pro membrane molecular molecular docking Molecular dynamics simulation Mortality non-structural protein nucleocapsid pandemic PDB predicted profiles protease protein pocket SARS-CoV-2 spike glycoprotein target protein the vaccine Toxicity tyrosine vaccination Vaccine Vaccine hesitancy Viral variants Virtual screening virus [DOI] 10.3390/molecules26206171 PMC 바로가기 [Article Type] 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
Inhibition Potencies of Phytochemicals Derived from Sesame Against SARS-CoV-2 Main Protease: A Molecular Docking and Simulation StudyChemistry Published on 2021-10-082022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] 3CL pro ADME Against binding caused Compound condition contagious COVID-19 COVID-19 pandemic disease distribution drug target enzyme evaluated FIVE Free energy calculation high mortality rate inhibition M pro main protease metabolism metabolite metabolites molecular molecular docking Molecular dynamics simulation molecular dynamics simulations molecular interaction natural compounds overcome phytochemical potency protease SARS-CoV-2 screened sesame sesamin Simulation Spread stability Therapeutics these compound treating COVID-19 Treatment viral replication Virtual screening was performed [DOI] 10.3389/fchem.2021.744376 PMC 바로가기 [Article Type] Chemistry
Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs분자 도킹 및 역학을 통한 SARS-COV-2 (COVID-19)에 대한 약물 분자를 재사용하는 것 : FDA 승인 약물을 선택하는 빠른 접근Article Published on 2021-10-022022-08-31 Journal: Journal of molecular modeling [Category] MERS, SARS, 신약개발, 치료제, [키워드] acute respiratory syndrome Amprenavir approach approved bind Cefoperazone clinical trial Computational methods conserved coronavirus COVID-19 Diagnosis Diosmin drug Drug repurposing Efficacy effort Evidence experimental validation FDA-approved drug FDA-approved drugs functional protein Health authority inefficient inhibit inhibitor inhibitors interactions International international health involved limitations molecular docking molecular dynamics Molecular dynamics simulation nadide Novel coronavirus performed protease protease inhibitors provide quarantine repurposing residue residues respiratory Riboflavin SARS-CoV-2 SARS-CoV-2 main protease Severe acute respiratory syndrome the patient the SARS-CoV-2 therapeutic therapeutic option therapeutic use troxerutin Vaccine Virtual screening [DOI] 10.1007/s00894-021-04923-w PMC 바로가기 [Article Type] Article
Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2SARS-CoV-2의 주요 프로테아제의 잠재적 억제를 위한 천연 화합물의 분자 도킹 및 역학 연구Article Published on 2021-10-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 유전자 메커니즘, [키워드] approaches assist binding binding energy binding mechanism binding modes bioinformatics co-morbidities co-morbidity Compound conformational COVID-19 death docking Docking studies drug candidate effective filtered globe less literature review MD simulation molecular dynamics Molecular dynamics simulation morbidities myricetin pandemic Panic phytochemicals protease protease inhibitors researcher SARS-CoV-2 SARS-CoV-2 main protease scarcity selection process situation Support Treatment Vaccine Variation Virtual screening [DOI] 10.1080/07391102.2020.1796808 PMC 바로가기 [Article Type] Article
Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2COVID-19 : SARS-COV-2의 주요 프로테아제 (MPRO)를 사용한 구조적 연구Article Published on 2021-10-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 신약개발, 치료제, [키워드] active site best calculate Cangrelor caused Cobicistat Compound computational studies conditions contrast agent Corona Corona virus COVID 19 COVID-19 COVID-19 disease database docking drug drug candidate Drug repurposing drug target drugs effective effective drug effective drugs enzyme FDA approved drug Fortovase global pandemic Gromacs health emergency HIV hour identification imperative inhibitor Iopromide majority MD simulation molecular molecular docking studies Molecular docking study MPro non-structural protein non-structural proteins outbreak pandemic performed processing protease SARS-CoV-2 SARS-CoV-2 virus stability the disease the SARS-CoV-2 virus translated treating COVID-19 Viral Viral RNA Virtual screening virus while Zinc ZINC database [DOI] 10.1080/07391102.2020.1798286 PMC 바로가기 [Article Type] Article