Identification of novel transmembrane Protease Serine Type 2 drug candidates for COVID-19 using computational studiesResearch article Published on 2021-09-072022-10-05 Journal: Informatics in Medicine Unlocked [Category] 신약개발, [키워드] 3D structure acute respiratory syndrome Amikacin binding affinities build computational method Computational study conducted Coronavirus-2 COVID-19 docking docking score drug drug candidate Drug repurposing effective therapy enzyme exhibited functional Health homology homology modeling host cell identification identify in silico inhibit SARS-CoV-2 inhibition molecular dynamics outcomes pandemic SARS CoV-2 SARS-CoV-2 SARS-COV-2 infection screened severity Spread TMPRSS2 transmembrane Type was performed [DOI] 10.1016/j.imu.2021.100725 [Article Type] Research article
Combination Therapy with Fluoxetine and the Nucleoside Analog GS-441524 Exerts Synergistic Antiviral Effects against Different SARS-CoV-2 Variants In VitroArticle Published on 2021-09-032022-10-28 Journal: Pharmaceutics [Category] COVID-19, [키워드] activated activating ADK analyzed Antiviral antiviral activity antiviral drug Antiviral effect Antiviral treatment approach Calu-3 cell circulating SARS-CoV-2 variant combination therapy combined treatment Culture drug interaction Drug repurposing Effect Enzymes expressed Fluoxetine GS-441524 in vitro kinase metabolite nucleoside nucleoside GS-441524 offer patients with COVID-19 plasma Remdesivir reported Safe SARS-CoV-2 SARS-CoV-2 infections SARS-CoV-2 pandemic synergistic synergy Therapeutic treatment tissues Treatment [DOI] 10.3390/pharmaceutics13091400 PMC 바로가기 [Article Type] Article
Computational repurposing of tamibarotene against triple mutant variant of SARS-CoV-2SARS-CoV-2의 삼중 돌연변이 변이체에 대한 타미바로텐의 전산 용도 변경Article Published on 2021-09-012022-09-11 Journal: Computers in biology and medicine [Category] SARS, 변종, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus-2 adaptive alteration Antiviral antiviral therapy Brazil Corona coronavirus disease Coronavirus-2 country COVID-19 Delta delta variant develop drug drug candidate drug repositioning Drug repurposing Drug-resistance effective followed by functional genomic global pandemic high mortality rate Host increase ineffectiveness inhibitor Ligand molecular molecular docking molecular dynamics mutant Mutation outbreak pathogenic Proteins reported Research resistance responsible Safe safety profile SARS-CoV-2 second wave Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus South Africa Spike protein structural proteins tamibarotene Tamibarotene. therapy variant of SARS-CoV-2 viral spike protein viral strain Virtual screening virulent was performed was selected [DOI] 10.1016/j.compbiomed.2021.104748 PMC 바로가기 [Article Type] Article
Drug repurposing of triazoles against mucormycosis using molecular docking: A short communicationResearch article Published on 2021-09-012022-10-05 Journal: Computers in biology and medicine [Category] SARS, 신약개발, [키워드] administration amphotericin B Antifungal approved candidate caused COVID-19 patient current therapy Drug repurposing drugs evaluated Fungal infection Immunity include molecular molecular docking Mucormycosis novel Result Rhizopus screened suppressed therapeutic target therapy Treatment Triazoles [DOI] 10.1016/j.compbiomed.2021.104722 [Article Type] Research article
Repurposing FDA-approved drugs against multiple proteins of SARS-CoV-2: An in silico studyResearch article Published on 2021-09-012022-10-05 Journal: Scientific African [Category] 신약개발, [키워드] 3CLpro ACE2 ADP approach approved drug binding binding energy clinical study complexes Compound Control COVID-19 COVID-19 pandemic Discovery Studio docked drug Drug repurposing drug target DrugBank drugs Effectiveness enzyme ethynodiol FDA FDA-approved drug food greater in silico In silico methods less Ligand Lopinavir lower binding energy lowest molecular weight phosphatase protease Protein Proteins ranged RdRP replicase repurposing RNA RNA binding protein RNA polymerase SARS CoV-2 screened target proteins Target-based docking the disease therapeutic drug UCSF Chimera virus were used Withdrawal [DOI] 10.1016/j.sciaf.2021.e00845 [Article Type] Research article
Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CL pro)SARS-COV-2를 표적으로하는 약물 재생 연구 : 약물 표적 3C 유사 프로테아제 (3CL Pro)에 대한 앙상블 도킹 접근법Article Published on 2021-09-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, 치료제, [키워드] 3CL pro 3CLpro 6LU7 acute respiratory syndrome Analysis anti-bacterial Anti-viral anti-viral drug apo form approach approved binding candidate causative agent caused cleavage Clustering conformation conformational conformations coronavirus 2 COVID-19 COVID-19 pandemic cryptic pockets crystal structure cumulative database death disease docking drug Drug administration Drug repurposing drug target food Food and Drug Administration high-resolution crystal structure HIV in silico main protease Markov modeling Novel coronavirus PDB PDB ID polyprotein protease repurposing respiratory responsible RMSD RNA viruses SARS-CoV SARS-CoV-2 screened selected Severe acute respiratory syndrome state Structure Support target treating COVID-19 Variation Viral was used [DOI] 10.1080/07391102.2020.1792344 PMC 바로가기 [Article Type] Article
In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitorsIn-silico 약물 용도 변경 및 분자 역학은 잠재적인 SARS-CoV-2 주요 프로테아제 억제제를 어리둥절하게 합니다.Article Published on 2021-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, [키워드] Accuracy active site Amino acid amino acids Analysis approved binding affinity binding energy clinical trials Cobicistat conducted COVID-19 darunavir database demonstrated docking score docking scores drug Drug repurposing DrugBank database essential amino acids exhibited followed by highlight hydrogen Hydrogen bond in-silico in-silico drug discovery inhibitor M pro MD simulations molecular molecular docking molecular dynamics much lower potency potentiality protease SARS-CoV-2 SARS-CoV-2 main protease stability surface area [DOI] 10.1080/07391102.2020.1791958 PMC 바로가기 [Article Type] Article
Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking, molecular dynamics and binding free energy simulation studySARS-COV-2 주 프로테아제를위한 용도로 인한 약물로서 HIV-1 프로테아제 억제제-임상 시험 약물의 가능성 : 분자 도킹, 분자 역학 및 결합 자유 에너지 시뮬레이션 연구Article Published on 2021-09-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, 치료제, [키워드] active site Amino acid amino acids Antiviral bind binding binding free energy binding mechanism clinical trial complexes COVID-19 COVID-19 pandemic develop docking result docking results drug Drug repurposing enzyme form free energy Free energy calculations help HIV-1 HIV-1 protease clinical trial drugs in silico inhibitor inhibitors inhibitors of SARS-CoV-2 Initially Interaction intermolecular interaction intermolecular interactions key amino acid key amino acids M pro MD simulations molecular molecular basis molecular docking molecular dynamics overcome performed protease Repurposed drug Repurposed drugs RMSD RMSF SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 virus SARS-COV-2Mpro Scientific community strong interaction the SARS-CoV-2 the SARS-CoV-2 virus therapeutic agents TMC310911 Trial Wuhan Wuhan, China [DOI] 10.1080/07391102.2020.1786459 PMC 바로가기 [Article Type] Article
Repurposing of FDA-approved antivirals, antibiotics, anthelmintics, antioxidants, and cell protectives against SARS-CoV-2 papain-like proteaseFDA 승인 항바이러스제, 항생제, 구충제, 항산화제 및 SARS-CoV-2 파파인 유사 프로테아제에 대한 세포 보호제의 용도 변경Article Published on 2021-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, 진단, 치료제, [키워드] 6-mercaptopurine ACE acting Analysis Antacid Antibiotics anticancer drugs antimicrobial antioxidant antioxidants Antiviral antivirals approved drug benzimidazole binding affinities binding affinity binding energy binding pattern binding patterns blocker bypassing candesartan Cell contagious coronavirus coronavirus disease coronavirus disease 19 COVID-19 COVID-19 patient COVID-19 patients Critical demonstrated docking score doripenem drug Drug discovery Drug repurposing drugs expected Famotidine fatal disease FDA-approved drugs followed by Guidance highest inhibitor list losartan MD simulations mercaptopurine molecular molecular dynamics moroxydine NAD+ oxiglutatione Papain Papain-like protease pharmacokinetic Phenformin PLPro primer protease Protective provided quercetin quercitrin receptor repurposing Ritonavir Safe SARS CoV SARS-CoV-2 sulfaguanidine surface area systemically Toxicity treat Vaccine development valsartan was used zanamivir [DOI] 10.1080/07391102.2020.1784291 PMC 바로가기 [Article Type] Article
Binary-QSAR guided virtual screening of FDA approved drugs and compounds in clinical investigation against SARS-CoV-2 main proteaseArticle Published on 2021-08-302022-10-29 Journal: Turkish Journal of Biology [Category] COVID-19, [키워드] antibiotic Antiviral antiviral activity approaches approved drug Binary QSAR cefuroxime clinical investigation Combined Compound Cutoff docking Drug repurposing Efficacy faster FDA FDA approved drug greater improvement initial Ligand M pro MD simulation molecular Molecular docking study new SARS-CoV-2 normalized platform protease protocol SARS-CoV-2 SARS-CoV-2 main protease scored screened selected the SARS-CoV-2 therapeutic activity Virtual screening virus were used [DOI] 10.3906/biy-2106-61 PMC 바로가기 [Article Type] Article