Dual inhibitors of SARS-CoV-2 proteases: pharmacophore and molecular dynamics based drug repositioning and phytochemical leadsSARS-COV-2 프로테아제의 이중 억제제 : 약물 및 분자 역학 기반 약물 재배치 및 식물 화학 리드Article Published on 2021-10-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 신약개발, 치료제, [키워드] 3CL-protease anti-HIV drugs apolar approach binding binding affinity Characteristics correlated cross dual exhibited FDA-approved drug Features flexible H-bond high affinity inhibitor inhibitors inhibitors of SARS-CoV-2 Interaction lead Ligand ligands loop Lopinavir mitigate molecular molecular dynamics natural products nelfinavir Outbreaks pandemic pharmacophore PL-protease polar positively correlated protease protease inhibitors Proteases required residues SARS-CoV-2 SARS-CoV-2 inhibitors SARS-related coronavirus SARS-related coronaviruses shown surface area target threshold tipranavir van der Waal Virtual screening [DOI] 10.1080/07391102.2020.1796802 PMC 바로가기 [Article Type] Article
Computational drug repurposing for the identification of SARS-CoV-2 main protease inhibitorsSARS-CoV-2 주요 프로테아제 억제제 식별을 위한 컴퓨터 약물 용도 변경Article Published on 2021-10-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] Accepted acute respiratory syndrome acute respiratory syndrome coronavirus affected Anti-SARS-CoV-2 Activity applied binding clinical trial clinical trials comparable coronavirus COVID-19 COVID-19 disease COVID-19 treatment docking docking score drug Drug repurposing DrugBank database drugs effective drug effective drugs evaluated FIVE identify inhibitor inhibitors molecular molecular docking molecular dynamics MPro nelfinavir Patient polyprotein polyproteins processing protease Protein Protein binding repurposing responsible Ritonavir SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease SARS-CoV-2 Mpro SARS-CoV-2 virus screening procedure target the SARS-CoV-2 the SARS-CoV-2 virus therapy Treatment Vaccine Viral RNA Virtual screening virus [DOI] 10.1080/07391102.2020.1796805 PMC 바로가기 [Article Type] Article
Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 InteractionChemistry Published on 2021-09-272022-10-31 Journal: Frontiers in Chemistry [Category] COVID-19, [키워드] ACE2 Angiotensin-converting enzyme 2 (ACE2) antiviral activity binding caused Compound Concentration demonstrated described experimental validation identification inhibitor inhibitors Interaction Potential protein-protein interaction (PPI) inhibitors pseudovirus public health crisis reported S-RBD SARS-CoV-2 Screening small molecule inhibitor spike protein receptor-binding domain (S-RBD) SPR Spread Structure-based virtual screening Treatment Virtual screening [DOI] 10.3389/fchem.2021.740702 PMC 바로가기 [Article Type] Chemistry
Repurposing nonnucleoside antivirals against SARS-CoV2 NSP12 (RNA dependent RNA polymerase): In silico-molecular insightSARS-CoV2 NSP12(RNA 의존성 RNA 폴리머라제)에 대한 비뉴클레오사이드 항바이러스제의 용도 변경: 인 실리코 분자 통찰력Article Published on 2021-09-242022-09-11 Journal: Biochemical and Biophysical Research Communication [Category] SARS, 신약개발, 치료제, [키워드] Antiviral antiviral target binding drug Drug discovery Drug repurposing effort enzyme FDA approved drug function functions inhibit inhibition Measures molecular molecular dynamic simulations new virus Nsp12 nucleoside pandemic Protein RdRP RdRp inhibitor Replication repurposing Research retained RNA RNA dependent RNA polymerase RNA polymerase SARS-CoV-2 SARS-CoV-2 virus SARS-CoV2 screened Viral RNA Virtual screening virus while [DOI] 10.1016/j.bbrc.2021.07.050 PMC 바로가기 [Article Type] Article
Computationally repurposed drugs and natural products against RNA dependent RNA polymerase as potential COVID-19 therapiesResearch Published on 2021-09-202022-10-30 Journal: Molecular Biomedicine [Category] COVID-19, [키워드] anticancer antiviral drugs Antiviral effect applied approach AutoDock vina binding energy calculate Compound COVID-19 drug drug candidate Drug repurposing identify in vitro in vivo infected patients inhibitor molecular docking molecular dynamics Molecular dynamics simulation other coronaviruses potential therapy proportion RdRP receptor reported Repurposed drug repurposing RNA RNA polymerase RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 RdRp shown starting point supplementary material tested the SARS-CoV-2 therapy treating COVID-19 Trial tyrosine utility Virtual screening [DOI] 10.1186/s43556-021-00050-3 PMC 바로가기 [Article Type] Research
Polyphenols as alternative treatments of COVID-19Research article Published on 2021-09-202022-10-05 Journal: Computational and Structural Biotechnology Journal [Category] 치료법, 치료제, [키워드] ADME antiviral activities Antiviral treatment approved binding binding affinity Compound conducted COVID-19 docking result drug drug candidate Efficacy effort FDA main protease MD simulation mechanisms natural products outbreak Papain-like protease Petunidin polyphenol polyphenols Remdesivir residue shown target protein treatments for COVID-19 treatments of COVID-19 Virtual screening [DOI] 10.1016/j.csbj.2021.09.022 [Article Type] Research article
Drug repositioning against COVID-19: a first line treatmentResearch Article Published on 2021-09-142023-07-02 Journal: Journal of biomolecular structure & dynamics [Category] SARS, [키워드] COVID-19 Drug repurposing Molecular dynamics simulation SARS-CoV-2 Virtual screening [DOI] 10.1080/07391102.2021.1977698 PMC 바로가기 [Article Type] Research Article
Computational Study of Potential Galectin-3 Inhibitors in the Treatment of COVID-19Article Published on 2021-09-132022-10-28 Journal: Biomedicines [Category] COVID-19, [키워드] alveolar macrophage binding binding affinity carbohydrate compounds COVID-19 database disrupt docking domain dual inhibitors effective FIVE function galectin-3 humans identify in vitro in vivo Inflammation inhibitor inhibitors Interaction interactions Ligand Lung fibrosis Lung injury N-terminal domain Post-infection Potential Prevent Protein Proteins pulmonary fibrosis recent reduce regulate SARS-CoV-2 similarity spike Spike protein Spread the SARS-CoV-2 the Spike viral entry Virtual screening virus [DOI] 10.3390/biomedicines9091208 PMC 바로가기 [Article Type] Article
Pan-selectin inhibitors as potential therapeutics for COVID-19 treatment: in silico screening studyCOVID-19 치료를 위한 잠재적 치료제로서의 Pan-selectin 억제제: in silico 스크리닝 연구Article Published on 2021-09-092022-09-11 Journal: Glycobiology [Category] SARS, 신약개발, 치료제, [키워드] acute respiratory distress acute respiratory distress syndrome anti-cytokine anti-cytokine therapy antivirals approved drugs binding Blood carbohydrate Cell Compound compounds coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 therapeutics cytokine response Cytokine storm Cytokines death described develop disease docked docking domain E-selectin early response effective Evidence globe hospitalized patient hospitalized patients in silico induce Inflammatory cytokine Inflammatory cytokines inflammatory disease Inflammatory diseases Inflammatory response inhibitor inhibitors leukocyte Ligand ligands Migration Mortality overactive overproduction pan-selectin inhibitors Pathogenesis Proinflammatory cytokine proinflammatory cytokines protease inhibitors respiratory distress Respiratory failure screened screening procedure selectin selectins Spectrum Spread syndrome therapeutic target tissue Treatment treatment of COVID-19 Vaccine Virtual screening with COVID-19 Zinc ZINC database [DOI] 10.1093/glycob/cwab021 PMC 바로가기 [Article Type] Article
In Silico Prediction of Novel Inhibitors of SARS-CoV-2 Main Protease through Structure-Based Virtual Screening and Molecular Dynamic SimulationArticle Published on 2021-09-032022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] 3CLpro acute respiratory syndrome Analysis analyzed apo form binding affinity binding mode caused Compound compounds Consensus coronavirus dissimilarity drug target dynamic eight enzyme genomic Health hit identification in viral inhibit inhibitor inhibitors of SARS-CoV-2 Interaction M pro molecular molecular docking molecular dynamic simulation Mortality novel pandemic pharmacokinetic physiological predicted prediction protease Proteases protocol provide Replication SARS Coronavirus SARS-CoV-2 SARS-CoV-2 main protease screened Screening selected selective severe disease Simulation Structure Structure-based virtual screening Virtual screening virus [DOI] 10.3390/ph14090896 PMC 바로가기 [Article Type] Article