Elucidation of the inhibitory activity of ivermectin with host nuclear importin α and several SARS-CoV-2 targetsArticle Published on 2022-11-012022-11-15 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] 3CL pro 3CLpro acting antiviral activity approach binding binding free energy complex COVID-19 dimeric docked complexes docking explained FDA-approved drug FIVE heterodimeric Host in vitro activity inhibit inhibitor inhibitory activity Ivermectin MD simulation molecular molecular docking Molecular dynamics simulation molecular mechanism nuclear previous study protease Proteins reached Replication responsible SARS-CoV-2 SARS-CoV-2 replication shown Structural analysis structural property target translocation variety virus with COVID-19 [DOI] 10.1080/07391102.2021.1911857 PMC 바로가기
Repurposing of HIV/HCV protease inhibitors against SARS-CoV-2 3CLproArticle Published on 2022-11-012022-11-15 Journal: Antiviral Research [Category] SARS, 변종, 신약개발, 치료제, [키워드] 3CL pro 3CLpro acute respiratory syndrome Anti-coronavirus drug antiviral drug applied caused cleavage Compound coronavirus COVID-19 outbreak dose-dependent manner Efficiency energy transfer exhibited feasibility HCV in vitro inhibited inhibitor inhibitors Mutation omicron pathogen predicted protease Protease inhibitor protease inhibitors quantification reproducibility repurposing SARS-CoV-2 Screening Screening assay severe acute respiratory syndrome coronavirus 2 Support variants virus replication [DOI] 10.1016/j.antiviral.2022.105419 PMC 바로가기
Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main ProteaseArticle Published on 2022-10-132022-11-15 Journal: Journal of medicinal chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CL pro administration antiviral activity Antiviral treatment binding cell types complexes COVID-19 COVID-19 pandemic crystal structure enzyme inactive inhibitor M pro polyprotein potent protease Resolution SARS-CoV-2 translated viral replication Viral RNA yield [DOI] 10.1021/acs.jmedchem.2c01131 PMC 바로가기
Functional map of SARS-CoV-2 3CL protease reveals tolerant and immutable sitesArticle Published on 2022-10-122022-11-15 Journal: Cell Host & Microbe [Category] COVID19(2023년), SARS, 변종, 진단, 치료제, [키워드] 3CL 3CL pro 3CL Protease approach biological property clinically conserved Coronaviruses COVID-19 deep mutational scanning develop drug resistance functional identify inhibitor inhibitors Mutation Nirmatrelvir protease protease inhibitors Protein residue reveal SARS-CoV-2 single mutant subset target therapeutic target Tolerance virus viruses [DOI] 10.1016/j.chom.2022.08.003 PMC 바로가기
NMR Observation of Sulfhydryl Signals in SARS-CoV-2 Main Protease Aids Structural StudiesArticle Published on 2022-10-062022-11-15 Journal: Chembiochem [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] 3CL pro AID aliphatic AlphaFold-Multimers amide antiviral drug target backbone binding Combination competitive binding drug design effective experiment High-resolution homodimeric identify Interaction Ligand ligand binding ligands M pro Mpro/3CLPro N-terminal NMR NMR spectroscopy peptides protease Protein protons remained reveal SARS-CoV-2 sequence signal solvent sulfhydryl thiol group variant [DOI] 10.1002/cbic.202200471 PMC 바로가기
Fluorine Atoms on C6H5-Corrole Affect the Interaction with Mpro and PLpro Proteases of SARS-CoV-2: Molecular Docking and 2D-QSAR ApproachesArticle Published on 2022-09-192022-11-15 Journal: International Journal of Molecular Sciences [Category] SARS, 치료제, [키워드] 2D-QSAR 3CL pro acute respiratory syndrome binding binding affinity Compound compounds coronavirus correlation corroles cysteine protease decrease derivative docking score evaluated fluorine in silico in vitro In vitro assay increase in indicated inhibitor insertions Interaction M pro molecular docking MPro NMR nuclear Papain-like protease parameter physical-chemical PLPro protease Quantitative Region SARS-CoV-2 SARS-CoV-2 replication separated target the binding affinity two-dimensional was obtained [DOI] 10.3390/ijms231810936 PMC 바로가기
Molecular docking and machine learning affinity prediction of compounds identified upon softwood bark extraction to the main protease of the SARS-CoV-2 virusSARS-CoV-2 바이러스의 주요 프로테아제에 대한 침엽수 껍질 추출 시 확인된 화합물의 분자 도킹 및 기계 학습 친화도 예측Article Published on 2022-09-012022-09-11 Journal: Biophysical chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CL pro 3CL(pro) addition antiviral activity approaches Compound compounds docking docking result docking results docking score docking scores Druglikeness evaluate evaluated extraction FIVE machine machine learning molecular molecular docking molecular docking studies Molecular docking study molecular dynamics pharmacological protease SARS-CoV-2 SARS-CoV-2 virus Softwood Softwood bark. solubility TensorFlow the SARS-CoV-2 virus unique [DOI] 10.1016/j.bpc.2022.106854 PMC 바로가기 [Article Type] Article
The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate강력한 항바이러스 약물 후보로서 SARS-CoV-2 3C 유사 프로테아제에 대한 펩티도미메틱 억제제의 구조 기반 설계Article Published on 2022-08-052022-09-11 Journal: European journal of medicinal chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3C Like protease 3CL 3CL pro acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 anti-SARS-CoV-2 Anti-viral anti-viral drug applied complexes Compound coronavirus 2 coronavirus disease Coronavirus disease 2019 COVID-19 deficiency described develop drug candidates effective inhibit inhibitor inhibitors inhibitory activity Like Medicine pathogen Peptidomimetic inhibitors potent Prevent Pro protease Protease inhibitor protein-ligand respiratory SARS-CoV-2 screened Severe acute respiratory syndrome severe acute respiratory syndrome Coronavirus structure-based design targeting the SARS-CoV-2 Transcription treat viral replication X-ray [DOI] 10.1016/j.ejmech.2022.114458 PMC 바로가기 [Article Type] Article
Computational investigation of drug bank compounds against 3C-like protease (3CL pro) of SARS-CoV-2 using deep learning and molecular dynamics simulation딥 러닝 및 분자 역학 시뮬레이션을 사용한 SARS-CoV-2의 3C 유사 프로테아제(3CL pro)에 대한 약물 은행 화합물의 전산 조사Article Published on 2022-08-012022-09-11 Journal: Molecular diversity [Category] SARS, 신약개발, 치료제, [키워드] 3CL pro 3CLpro acid binding binding affinity blocking checked Chymotrypsin-like protease Compound condition COVID-19 COVID-19 pandemic database deep deep learning develop drug Drug Bank Drug bank database Drug repurposing Efficacy enzyme evaluate Final FIVE initial initial stage Methylphosphonic acid molecular docking molecular dynamics Molecular dynamics simulation parameter protease Regression model responsible RMSD RMSF SARS-CoV-2 SARS-CoV-2 virus screened tested the SARS-CoV-2 virus urea [DOI] 10.1007/s11030-021-10330-3 PMC 바로가기 [Article Type] Article
Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main proteaseSARS-CoV-2 주요 프로테아제의 공유 결합제로서의 C형 간염 바이러스 NS3/4A 억제제 및 기타 약물 유사 화합물Article Published on 2022-07-162022-09-11 Journal: Scientific Reports [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] 3CL pro active site Antiviral antiviral inhibitor approved binding catalytic cause clinical trials clinically Compound compounds coronavirus disease Coronavirus disease 2019 COVID-19 COVID-19 therapeutics Cys145 derivative derivatives drug drug target Evidence global public health hepatitis C hepatitis C virus higher affinity inhibitor M pro maturation molecular docking studies Molecular docking study pandemic polyproteins protease Protein residue SARS-CoV-2 SARS-CoV-2 genome SARS-CoV-2 main protease Severe acute respiratory syndrome Spread the SARS-CoV-2 genome Vaccine variants virus [DOI] 10.1038/s41598-022-15930-z PMC 바로가기 [Article Type] Article