Anticoagulants as Potential SARS-CoV-2 Mpro Inhibitors for COVID-19 Patients: In Vitro, Molecular Docking, Molecular Dynamics, DFT, and SAR StudiesArticle Published on 2022-10-132022-11-15 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 치료제, [키워드] addition Anticoagulant Anticoagulants carried Compound compounds conducted COVID-19 cytotoxicity demonstrated drug Dynamics eligible enzyme highest highest binding affinity Idraparinux in silico in silico approaches in vitro in vitro. inhibitory inhibitory activity inhibitory concentration intrinsic investigated M pro molecular molecular docking MPro MTT performed Potential protease reference standard SAR SARS-CoV-2 SARS-CoV-2 Mpro screened sodium the SARS-CoV-2 thermodynamic [DOI] 10.3390/ijms232012235 PMC 바로가기
Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low ToxicityArticle Published on 2022-10-132022-11-15 Journal: Journal of medicinal chemistry [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] anti-SARS-CoV-2 antiviral activity antiviral agent binding caspase 3 cathepsin Critical cytotoxicity derivative direct-acting drug design exhibit inhibit inhibitor interactions M pro piperazine protease SARS-CoV-2 Spread Structure target therapy for COVID-19 variants X-ray [DOI] 10.1021/acs.jmedchem.2c01146 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
Elucidation of Binding Features and Dissociation Pathways of Inhibitors and Modulators in SARS-CoV-2 Main Protease by Multiple Molecular Dynamics SimulationsArticle Published on 2022-10-122022-11-15 Journal: Molecules [Category] COVID19(2023년), SARS, 치료제, [키워드] 3D structure active site addition applied binding binding features binding site catalytic Complexes Confusion Coverage COVID-19 dataset delirium dissociation Dizziness drug candidate drug design Dynamics Effectiveness facilitate feature high affinity information inhibitor Ligand M pro MCCS modulator molecular molecular dynamics simulations. MPro Multiple Neurological symptom pathway protease Protein provided reported SARS-CoV-2 Seizures Simulation stroke Vaccine were used [DOI] 10.3390/molecules27206823 PMC 바로가기
The Discovery of Small Allosteric and Active Site Inhibitors of the SARS-CoV-2 Main Protease via Structure-Based Virtual Screening and Biological EvaluationArticle Published on 2022-10-092022-11-15 Journal: Molecules [Category] COVID19(2023년), SARS, 유전자 메커니즘, 치료제, [키워드] Allosteric inhibitor aryl nitrile assessments binding Biological candidate carried Characteristics Compound COVID-19 COVID-19 treatments docking enzyme inhibitor Ligand M pro mechanism medium MPro protease SARS-CoV-2 Screening selected Site structure-based virtual screening. suggested target the SARS-CoV-2 Treatment Virtual screening [DOI] 10.3390/molecules27196710 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
A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antiviralsSARS-CoV-2 항바이러스제로서의 보세프레비르 기반 주요 프로테아제 억제제의 체계적인 탐색Article Published on 2022-10-052022-09-11 Journal: European journal of medicinal chemistry [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] 293T cell 293T cells active site Alanine aldehyde amide Antiviral antiviral potency boceprevir Carbamate carbamide changed characterized complex covalent inhibitor COVID-19 crystal structure crystal structures cysteine cytotoxicity expressed HCV hydrophobic hydrophobic interaction IMPROVE in vitro inhibit inhibitor inhibitors isovaleramide M pro main protease Modification modifications N-terminal nitrile observation Opal PF-07321332 Pro protease Protease inhibitor recognize residue reversed SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 variants SARS-CoV-2. side chain substrate tested the SARS-CoV-2 undetectable unique warhead [DOI] 10.1016/j.ejmech.2022.114596 PMC 바로가기 [Article Type] Article
A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antiviralsSARS-CoV-2 항바이러스제로서의 알데히드 기반 트리펩티딜 주요 프로테아제 억제제의 다각적 평가Article Published on 2022-10-052022-09-11 Journal: European journal of medicinal chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 293T cell 293T cells active site aldehyde Amino acid amino acids Antiviral antiviral potency binding carbon cellular complexes conducted covalent inhibitors COVID-19 crystal structure cysteine cytotoxicity develop enzyme exhibited expressed flexible high potency in vitro inhibit inhibitor inhibitors interact low potency M pro main protease N-terminal pathogen Previous studies previous study Pro protease Protease inhibitor residue residues SARS-CoV-2 selected Structural variation structures tolerable Toxicity Treatment treatment of COVID-19 Tripeptides. unnatural Variation X-ray [DOI] 10.1016/j.ejmech.2022.114570 PMC 바로가기 [Article Type] Article
Discovery of potent benzoxaborole inhibitors against SARS-CoV-2 main and dengue virus proteasesSARS-CoV-2 주요 및 뎅기 바이러스 프로테아제에 대한 강력한 벤족사보롤 억제제의 발견Article Published on 2022-10-052022-09-11 Journal: European journal of medicinal chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] antiviral agent Antiviral agents biochemical assay Cell Cell culture class contribute cytotoxicity demonstrated Dengue dengue virus DENV-2 Drug development evaluated had no Health inhibit inhibitor M pro membrane MOST penetration protease Proteases Replication RNA virus RNA viruses SARS-CoV-2 stability synthesis target targets [DOI] 10.1016/j.ejmech.2022.114585 PMC 바로가기 [Article Type] Article
Cotton flower metabolites inhibit SARS-CoV-2 main proteaseArticle Published on 2022-10-012022-11-15 Journal: FEBS Open Bio [Category] COVID19(2023년), SARS, 변종, 치료제, [키워드] acute respiratory syndrome anti-SARS-CoV-2 Antiviral assays biochemical biochemical assay contagious coronavirus cotton cotton flower database disease drugs effective examined exhibited half-maximal inhibitory concentration IC50s identify in vitro inhibit SARS-CoV-2 inhibited inhibitor inhibitory effect M pro main protease metabolite protease Protein safety profile SARS-CoV-2 significantly Spread tissue Treatment Vaccine variants Virtual screening virtual screening. [DOI] 10.1002/2211-5463.13477 PMC 바로가기