Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddingsArticle Published on 2023-12-012022-11-15 Journal: Journal of Enzyme Inhibition and Medicinal Chemist [Category] 치료제, [키워드] antiviral properties binding affinity cells Cheminformatics Compound compounds conducted coronavirus dataset dose-dependent inhibition drug design Drug discovery evaluate half-maximal inhibitory concentration in silico inhibitor inhibitory effect ligand-based drug design M pro Machine learning. machine-learning molecular protease Protease inhibitor screened selected thought Toxicity Virtual screening virus infectivity [DOI] 10.1080/14756366.2022.2132486 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
A Randomized Phase 2/3 Study of Ensitrelvir, a Novel Oral SARS-CoV-2 3C-Like Protease Inhibitor, in Japanese Patients with Mild-to-Moderate COVID-19 or Asymptomatic SARS-CoV-2 Infection: Results of the Phase 2a PartArticle Published on 2022-10-182022-11-15 Journal: Antimicrobial Agents and Chemotherapy [Category] COVID19(2023년), SARS, 치료제, [키워드] acute respiratory syndrome All adverse event Asymptomatic baseline clinical coronavirus coronavirus disease COVID-19 Culture demonstrated double-blind Efficacy and safety ensitrelvir fumaric acid greater group groups intention-to-treat population Japan Japanese log median time Mild Mild-to-moderate moderate multicenter novel oral Part Patient phase phase 2/3 Placebo positive Primary outcome proof-of-concept study protease Protease inhibitor Randomized receive reduced registry Result S-217622 SARS-CoV-2 SARS-CoV-2 3C-like protease inhibitor SARS-CoV-2 clearance SARS-COV-2 infection SARS-CoV-2 RNA SARS-CoV-2 viral the SARS-CoV-2 tissue Treatment viral clearance Viral RNA viral titer viral titer. [DOI] 10.1128/aac.00697-22 PMC 바로가기
Safety, Tolerability, and Pharmacokinetics of the Novel Antiviral Agent Ensitrelvir Fumaric Acid, a SARS-CoV-2 3CL Protease Inhibitor, in Healthy AdultsArticle Published on 2022-10-182022-11-15 Journal: Antimicrobial Agents and Chemotherapy [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CL acid administration adverse event affected agent Antiviral assessment AUC C max COVID-19 demonstrated dose doses drug-drug interaction Effect ensitrelvir first-in-human Food Intake geometric increase in Infection inhibitor Japanese mild in severity MOST novel oral dosing P450 participant Participants participants with SARS-CoV-2 pharmacokinetics phase 1 study Placebo plasma proportionality protease Protease inhibitor protease inhibitor. Randomized reduced resolved Safety SARS-CoV-2 selective single dose substrate T max Tolerability Treatment viral replication [DOI] 10.1128/aac.00632-22 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
Design and synthesis of novel phe-phe hydroxyethylene derivatives as potential coronavirus main protease inhibitorsArticle Published on 2022-10-012022-11-15 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 치료제, [키워드] Antiviral caused clinical trial Compound conducted coronavirus COVID-19 COVID-19 patients derivative docking score example Lopinavir molecular molecular docking molecular dynamic simulation molecular dynamics MPro pandemic protease inhibition Protease inhibitor SARS-CoV-2 stability synthesis. [DOI] 10.1080/07391102.2021.1905549 PMC 바로가기
Interactions of the protease inhibitor, ritonavir, with common anesthesia drugsArticle Published on 2022-10-012022-11-15 Journal: Paediatric anaesthesia [Category] 치료제, [키워드] administration adverse effect affected Altered Anesthesia Antiviral antiviral drug approach Bioavailability change changes in children clearance Combination Comorbidities Concentration COVID-19 dependent on drug drug clearance drug dose Drug interactions early treatment enzyme example fentanyl increase in inhibited inhibitor inhibitory intrinsic management metabolic pathways pathway Patient pharmacodynamics. pharmacokinetic plasma concentration propofol Protease inhibitor remifentanil responsible Ritonavir subject Variability [DOI] 10.1111/pan.14529 PMC 바로가기
Identification of doxorubicin as a potential therapeutic against SARS-CoV-2 (COVID-19) protease: a molecular docking and dynamics simulation studiesArticle Published on 2022-10-012022-11-16 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, [키워드] 6LU7 amino acid residue Analysis analyzed Antibiotics Antiviral antiviral drugs AutoDock binding energy caused complex complexes conducted COVID-19 COVID-19 disease COVID-19 pandemic docking Doxorubicin drug drug target host cell identification in silico in viral inhibit Interaction lowest MDs molecular docking Molecular dynamics simulation Prevent protease Protease inhibitor protease inhibitor. remained Replication residue RMSD RMSF SARS-CoV-2 Scientific community Simulation study stability suggested therapeutic virus [DOI] 10.1080/07391102.2021.1905551 PMC 바로가기
Can plant-derived anti-HIV compounds be used in COVID-19 cases?Research article Published on 2022-09-012022-10-05 Journal: Medical Hypotheses [Category] 변종, 임상, 치료기술, [키워드] ACE2 angiotensin-converting enzyme 2 BASIL binding score Calanolides A Can Care caused clinical trial Combination Compound coronavirus COVID-19 COVID-19 epidemic COVID-19 pandemic Effect Effects Health HIV HIV infection Holy Basil host cell receptor Interaction Intervention investigated Kuwanon-L management nucleoside analogs pandemic Patentiflorin A people with HIV promote Protease inhibitor S protein targets these compound treat Treatment viral spike protein with HIV [DOI] 10.1016/j.mehy.2022.110926 [Article Type] Research article