Plant-derived chemicals as potential inhibitors of SARS-CoV-2 main protease (6LU7), a virtual screening studySARS-CoV-2 주요 프로테아제(6LU7)의 잠재적 억제제로서의 식물 유래 화학물질, 가상 스크리닝 연구Comparative Study Published on 2021-06-012022-09-11 Journal: Phytotherapy research : PTR [Category] Coronavirus, SARS, 치료제, [키워드] 3CLpro 6LU7 active site active sites ADMET antiviral activity antiviral properties antiviral property binding energy caused Compound compounds coronavirus disease Coronavirus disease 2019 COVID-19 cysteine cysteine protease dataset deaths docking Ebola Emetine enzyme Ginkgolide HIV Infection inhibitor inhibitors inhibitors of SARS-CoV-2 Lopinavir Mezerein molecular molecular docking MPro nelfinavir pharmacological physicochemical property phytochemicals protease SARS-CoV-2 shown Taking target Tubocurarine Virtual screening viruses Vitexin was performed was selected was used were used Zika [DOI] 10.1002/ptr.7041 PMC 바로가기 [Article Type] Comparative Study
Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as targetSARS-CoV-2 주요 프로테아제를 표적으로 이용하는 인도 향신료에서 새로운 항 nCoV 약물 화합물 식별Article Published on 2021-06-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] MERS, SARS, 치료제, [키워드] active site ADME Amino acid amino acid residue amino acid residues analyzed Anti-viral anti-viral drug applied approach AutoDock binding affinity bioinformatics can be used Carnosol caused chemical compounds clinical trials Compound Corona virus corona virus disease-2019 (COVID-19) coronavirus coronavirus disease Coronavirus disease-19 COVID-19 database drug design Drug discovery drug target effort exhibited Health Health crisis highest binding affinity human population hydrogen hydrogen-bonding interaction identification inhibitor inhibitors of SARS-CoV-2 Interaction MD simulation MD simulations molecular molecular docking MPro nCoV novel Novel coronavirus Novel coronavirus (nCoV) novel coronavirus main protease (SARS-CoV-2 Mpro). pandemic protease Protein PubChem database raccoon SARS-CoV-2 main protease SARS-CoV-2 Mpro screened the disease these compounds unavailability Vaccine Virtual screening virus Zinc ZINC database [DOI] 10.1080/07391102.2020.1763202 PMC 바로가기 [Article Type] Article
An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study분자 도킹 연구를 이용한 SARS-CoV-2 주요 단백질 분해 효소의 잠재적 억제제 식별에 대한 조사Article Published on 2021-06-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] Coronavirus, SARS, 치료제, [키워드] active site acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 affecting anti-fungals anti-viral drug anti-virals approach blind catalytic caused clinical trial clinical trials coronavirus Cys145 drug Efficiency Emetine followed by GLN189 Glu166 Gly143 Health Organization hesperidin highest HIS163 HIS164 His41 identify in vitro in vivo include Indinavir Infectious disease inhibitor inhibitors inhibitors of SARS-CoV-2 Lopinavir molecular molecular docking molecules MPro natural products nematodes new strain pandemic protease residue residues Ritonavir rutin SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 Mpro SARS-CoV-2 protease severe acute respiratory syndrome Coronavirus the SARS-CoV-2 Treatment viral replication virus WHO World Health Organization [DOI] 10.1080/07391102.2020.1763201 PMC 바로가기 [Article Type] Article
Structure-based drug design of an inhibitor of the SARS-CoV-2 (COVID-19) main protease using free software: A tutorial for students and scientistsResearch article Published on 2021-06-012022-10-05 Journal: European journal of medicinal chemistry [Category] SARS, 신약개발, [키워드] AutoDock AutoDock vina coronavirus COVID-19 disseminate drug drug candidate drug design experimental validation help homologous information inhibitor Interaction Main protease (Mpro) inhibitor modify molecular docking Molecular modeling tutorial MPro pandemic Pandemics peptide Peptide inhibitor protease protocol provide SARS Coronavirus SARS-CoV SARS-CoV-2 SARS-CoV-2 Mpro structure-based design Structure-based drug design (SBDD) structures the SARS-CoV-2 UCSF Chimera X-ray X-ray crystallographic structure [DOI] 10.1016/j.ejmech.2021.113390 [Article Type] Research article
Attacking COVID-19 Progression Using Multi-Drug Therapy for Synergetic Target Engagement시너지 표적 교전을 위한 다중 약물 요법을 사용하여 COVID-19 진행 공격Article Published on 2021-05-232022-09-01 Journal: Biomolecules [Category] SARS, 신약개발, 진단, 치료제, [키워드] accelerate acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 binding bioprinting cathepsin caused chemotype clinical trial Compound conformation coronavirus COVID COVID-19 COVID-19 treatments death docking drug drug candidate drug candidates Drug discovery Engagement FDA-approved drugs host protein human population identify Inflammatory inhibitory activity initial initiated machine learning model membrane fusion model systems molecular MPro multi-drug therapy New coronavirus outcome over predict Prevent Protein Replication respiratory responsible SARS-CoV-2 SARS-CoV-2 viral selected severe acute respiratory syndrome Coronavirus Synergetic target tested TMPRSS2 United States USA Viral proteins virus [DOI] 10.3390/biom11060787 PMC 바로가기 [Article Type] Article
Screening of drug databank against WT and mutant main protease of SARS-CoV-2: Towards finding potential compound for repurposing against COVID-19Research article Published on 2021-05-012022-10-05 Journal: Saudi Journal of Biological Sciences [Category] 변종, 신약개발, 치료제, [키워드] active against atorvastatin clinical manifestations COVID-19 database drug candidate effective Efficacy Imiglitazar Like main protease Montelukast MPro mutant mutants Mutation mutations other compound PF-00610355 PF-03715455 pharmacological agent protease Protein RdRP RNA-dependent RNA polymerase Salvianolic acid A SARS-CoV-2 screened Screening selected spike target protein the SARS-CoV-2 therapeutic therapeutic drug Treatment unique Virtual screening viruses while wild type [DOI] 10.1016/j.sjbs.2021.02.059 [Article Type] Research article
Should COVID-19 be branded to viral thrombotic fever?Perspectives Published on 2021-04-302022-10-29 Journal: Memórias do Instituto Oswaldo Cruz [Category] COVID-19, MERS, SARS, [키워드] acute respiratory syndrome Analysis China clinical manifestations Coagulation Coagulation system common cold coronavirus coronavirus disease COVID-19 COVID-19 infection Critical disease Endothelium Evidence Fever Frame host cell hypercoagulability immune response Inflammation Interaction knowledge manuscript MERS MPro over Pneumonia produced promote protease Replication SARS CoV Mpro SARS-CoV-2 Scientific community similarity structures Symptom syndrome terminology the disease thrombin Thromboelastometry thrombosis thrombotic viral disease [DOI] 10.1590/0074-02760200552 PMC 바로가기 [Article Type] Perspectives
Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19Mpro의 다중 구조 표현은 COVID-19에 대한 약물 용도 변경을 위한 유망한 후보를 식별합니다.Article Published on 2021-04-172022-08-31 Journal: Journal of molecular modeling [Category] SARS, 신약개발, [키워드] amrubicin antiviral drug antiviral drugs approved best candidate Cangrelor Compound conformation conformations conserved COVID-19 COVID-19 pandemic desmopressin Diosmin disease drug drug target identify inhibit inhibitor Interaction lead Ligand ligand binding pocket mechanism molecular molecular dynamics molecule MPro Novel coronavirus offer other disease pandemic protease Protein receptor Replication ribavirin Ritonavir statistically Till variety Virtual screening [DOI] 10.1007/s00894-021-04732-1 PMC 바로가기 [Article Type] Article
COVID-19: Direct and Indirect Mechanisms of StatinsReview Published on 2021-04-172022-10-29 Journal: International Journal of Molecular Sciences [Category] COVID-19, MERS, SARS, [키워드] ACE2 acute respiratory distress acute respiratory syndrome administration ameliorated Anti-inflammatory effects ARDS benefit cause caused complications of COVID-19 coronavirus COVID-19 COVID-19 pandemic creatinine kinase Cytokine storm decreased mortality Direct elevated endothelial function Glucose IL-6 inhibiting inhibitor Intensive interstitial pneumonia limit limitation liver enzyme lung tissue Macrophage macrophage activation syndrome macrophages activation syndrome (MAS) main protease (Mpro) mechanisms moderate modulating Mortality MPro new virus patients with COVID-19 pleiotropic protease pulmonary fibrosis RdRP recent receptor reduce reducing Replication responsible RNA-dependent RNA polymerase RNA-dependent RNA polymerase (RdRp) SARS-CoV-2 SARS-CoV-2 cell serum Severe COVID-19 Infection Side effect statin statins syndrome TGF-β the disease therapy thrombosis Thrombotic complications TLR 4 TLR4 Treatment VEGF virus [DOI] 10.3390/ijms22084177 PMC 바로가기 [Article Type] Review
Identification of a novel inhibitor of SARS-CoV-2 3CL-PRO through virtual screening and molecular dynamics simulationComputational Biology Published on 2021-04-132022-10-28 Journal: PeerJ [Category] COVID-19, [키워드] 3CL-Pro adopted analyzed antiviral drug approach AutoDock binding caused chemotypes Compound compounds computation conformational coronavirus coronavirus diseases COVID-19 COVID-19 pandemic crystal structures crystallographic structure demonstrated develop deviation Diversity docking drug candidate effective FDA-approved drug fluctuation Frame global effort globe Gromacs High-resolution identification in silico indicated inhibitor insight interval library Ligand ligands main protease molecular docking Molecular dynamics simulation molecular target MPro oral bioavailability other molecules over parameters performed pharmacokinetic Physicochemical properties predicted profiles protease protein-ligand protein-ligand interaction protein-ligand interactions Result RMSD RMSF Safe SARS-CoV-2 selected small molecule target protein the SARS-CoV-2 the SARS-CoV-2 virus Toxicity trajectory treat Vina viral disease Virtual screening while X-ray crystallographic structure [DOI] 10.7717/peerj.11261 PMC 바로가기 [Article Type] Computational Biology