Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein주요 프로테아제 및 스파이크 단백질의 수용체 결합 도메인에 대한 분자 도킹 연구를 기반으로 천연 화합물을 COVID-19의 잠재적 치료제로 용도 변경Article Published on 2022-05-162022-09-11 Journal: Journal of molecular modeling [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] 3CLpro ACE2 active site acute respiratory syndrome acute respiratory syndrome coronavirus angiotensin benfotiamine binding binding site Cell Compound Control coronavirus Coronavirus replication COVID-19 cysteine cysteine protease docking drug Drug discovery enzyme Folic acid fursultiamine Host human Angiotensin-converting enzyme identify in silico inhibiting K417 life cycle main protease molecular docking molecular dynamics Molecular dynamics simulation potential therapeutic agent protease Protein R403 RBD receptor Receptor-binding domain Replication repurposing residue Riboflavin S protein S-protein S-RBD Safe SARS-CoV-2 SARS-CoV-2 entry severe acute respiratory syndrome Coronavirus Spike protein target the RBD the receptor-binding domain Vitamin vitamin B12 vitamins Y449 [DOI] 10.1007/s00894-022-05138-3 PMC 바로가기 [Article Type] Article
Synthesis of Dihydrobenzofuro[3,2-b]chromenes as Potential 3CLpro Inhibitors of SARS-CoV-2: A Molecular Docking and Molecular Dynamics StudySARS-CoV-2의 잠재적인 3CLpro 억제제로서의 디하이드로벤조푸로[3,2-b]크로멘 합성: 분자 도킹 및 분자 역학 연구Article Published on 2022-04-202022-09-11 Journal: ChemMedChem [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro 3CLpro inhibitors acute respiratory syndrome acute respiratory syndrome coronavirus approach Bioactivity bioinformatics caused chymotrypsin Clustering analysis Compound Control coronavirus Coronavirus replication COVID-19 cysteine cysteine protease derivatives drug target Dynamics enzyme flavonoid flavonoids fused fused flavonoids Health in-silico Infection inhibitor inhibitor N3 inhibitors life cycle MERS-CoV methodology Middle East Middle East respiratory syndrome Coronavirus molecular molecular docking molecular dynamics Molecular dynamics simulation molecular interaction pandemic Potential Protein raised respiratory syndrome coronavirus SARS-CoV SARS-CoV-2 severe acute respiratory syndrome Coronavirus synthesis therapeutic Toxicity unavailability viral life cycle [DOI] 10.1002/cmdc.202100782 PMC 바로가기 [Article Type] Article
Management of drug-drug interactions with nirmatrelvir/ritonavir in patients treated for Covid-19: Guidelines from the French Society of Pharmacology and Therapeutics (SFPT)Research article Published on 2022-04-012022-10-05 Journal: Thérapie [Category] COVID19(2023년), SARS, 치료제, [키워드] acute respiratory syndrome Adverse drug reaction Antiviral association clinician Combination complex Contact coronavirus Course cysteine protease draft drug drug monitoring drug-drug interaction Efficacy enhancer enzyme Final French guideline help high risk management Modification modifications MPro National Nirmatrelvir objective Participants patients treated Paxlovid Pfizer Pharmacodynamics pharmacokinetic pharmacokinetics Pharmacology Pragmatic Prevent primary care protease recommendation recommendations Result Ritonavir SARS-CoV-2 secure Society therapeutic therapeutic strategy Therapeutics Treatment [DOI] 10.1016/j.therap.2022.03.005 [Article Type] Research article
Label-free duplex SAMDI-MS screen reveals novel SARS-CoV-2 3CLpro inhibitors라벨이 없는 이중 SAMDI-MS 화면은 새로운 SARS-CoV-2 3CLpro 억제제를 보여줍니다Article Published on 2022-04-012022-09-11 Journal: Antiviral Research [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro activities acute respiratory syndrome Analysis Anti-viral Antiviral compound Antiviral compounds assays biochemical assay cathepsin cathepsin L cellular cytotoxicity chymotrypsin completion coronavirus COVID-19 cysteine cysteine protease described dose response evaluated feature gold High-throughput screening Human rhinovirus inhibitor mass mass spectrometry matrix monolayer optimization protease Protease inhibitor Proteases required reveal rhinovirus rhinoviruses SARS-CoV-2 selective selectivity Severe acute respiratory syndrome small molecule specific inhibitor structure activity relationship therapeutic target [DOI] 10.1016/j.antiviral.2022.105279 PMC 바로가기 [Article Type] Article
SARS-CoV-2 M pro inhibitors: identification of anti-SARS-CoV-2 M pro compounds from FDA approved drugsArticle Published on 2022-04-012022-10-04 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, [키워드] Analysis anti-SARS-CoV-2 binding affinity binding free energy caused complex Compound Coronavirus replication Correlation analysis COVID-19 COVID-19 pandemic cysteine protease database docking drug Drug discovery Drug repurposing end point enzyme FDA approved drug in vitro in vivo Interaction Ligand M pro molecular molecular docking Molecular dynamics simulation Molecular simulation N3 inhibitor outbreak public health R428 raised recent SARS-CoV-2 screened stability Structure-based virtual screening Teniposide viral life cycle Virtual screening VS-5584 [DOI] 10.1080/07391102.2020.1842807 PMC 바로가기 [Article Type] Article
Design of SARS-CoV-2 PLpro Inhibitors for COVID-19 Antiviral Therapy Leveraging Binding Cooperativity결합 협동성을 활용하는 COVID-19 항바이러스 치료를 위한 SARS-CoV-2 PLpro 억제제의 설계Article Published on 2022-02-242022-09-11 Journal: Journal of medicinal chemistry [Category] 치료제, [키워드] antiviral agent Antiviral agents antiviral potency binding binding affinities binding interaction binding site complement cooperativity COVID-19 COVID-19 pandemic cysteine cysteine protease cysteine proteases glycine Host host protein human cells immune sensing induce inhibitor inhibitory potency Interaction Ligand mimicking New novel overcome Papain-like protease PLPro recognizing regulate reported SARS-CoV-2 Structure substrates therapeutic target translate ubiquitin vaccination viral replication yielding [DOI] 10.1021/acs.jmedchem.1c01307 PMC 바로가기 [Article Type] Article
Potent Anti-SARS-CoV-2 Activity by the Natural Product Gallinamide A and Analogues via Inhibition of Cathepsin L천연물 갈린아미드 A 및 카텝신 L의 억제를 통한 유사체에 의한 강력한 항-SARS-CoV-2 활성Article Published on 2022-02-242022-09-11 Journal: Journal of medicinal chemistry [Category] COVID19(2023년), SARS, 유전자 메커니즘, 치료제, [키워드] activity analogue analogues Antiviral antiviral activity cathepsin cathepsin L Cathepsins Cell cell entry coronavirus COVID-19 cysteine cysteine protease drug target Efficacy highlight Host host protease in viral in vitro inhibit inhibited inhibition inhibitor involved natural overexpressing potent product protease SARS-CoV-2 SARS-COV-2 infection selectivity Serine serine 2 synergistic These data TMPRSS2 TMPRSS2 inhibitor transmembrane viral entry [DOI] 10.1021/acs.jmedchem.1c01494 PMC 바로가기 [Article Type] Article
Obatoclax inhibits SARS-CoV-2 entry by altered endosomal acidification and impaired cathepsin and furin activity in vitroCoronaviruses Published on 2022-02-102022-10-31 Journal: Emerging Microbes & Infections [Category] COVID-19, COVID19(2023년), SARS, [키워드] Acidic acute respiratory syndrome Affect antiviral activity Antiviral compound approach B.1.1.7 B.1.351 B.1.617.2 Beta blocked cathepsin L caused Cell clinical virus isolates Compound Concentration coronavirus Coronavirus disease 2019 COVID-19 cysteine protease Delta effective endocytosis Endosomal acidification enzymatic activity expressing furin furin protease global pandemic hACE2 HIV human Angiotensin-converting enzyme human lung in vitro inhibit intestinal cell MCL-1 mechanisms membrane fusion Obatoclax prevented Protein pseudotype reducing reporter S protein Safe SARS-CoV-2 SARS-CoV-2 entry SARS-CoV-2 spike SARS-CoV-2 variant set off suggested the SARS-CoV-2 Treatment unmet need virion virus virus entry [DOI] 10.1080/22221751.2022.2026739 PMC 바로가기 [Article Type] Coronaviruses
Discovery of Camellia sinensis catechins as SARS-CoV-2 3CL protease inhibitors through molecular docking, intra and extra cellular assays분자 도킹, 세포내 및 세포외 분석을 통한 SARS-CoV-2 3CL 프로테아제 억제제로서의 동백나무 카테킨 발견Article Published on 2022-02-012022-09-11 Journal: Phytomedicine : international journal of phytother [Category] COVID19(2023년), SARS, 치료기술, [키워드] (-)-epicatechin (–)-epicatechin 3-O-caffeoate 3CL 3CLpro Amino acid amino acid residue amino acid residues ASN142 AutoDock binding energy Camellia Camellia sinensis catechins cellular chymotrypsin conducted configuration cysteine cysteine protease detection system dissociation Dissociation constant Ebselen ebselen. ECG Epicatechin Extracellular gallate GCG GLN189 Gly143 HIS163 inhibit inhibitors inhibitory activity Modification molecular docking Previous studies previous study Protease inhibitor SARS-CoV-2 selected SPR suggested surface plasmon surface plasmon resonance THR26 was used [DOI] 10.1016/j.phymed.2021.153853 PMC 바로가기 [Article Type] Article
A Computer-Aided Approach for the Discovery of D-Peptides as Inhibitors of SARS-CoV-2 Main ProteaseMolecular Biosciences Published on 2022-01-242022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] 3CL pro 3CLpro approach Area caused cleavage conducted conserved cysteine protease D-peptide drug candidate drug target enzymatic assay Free energy calculation highlighting identify in silico Approach inhibiting inhibitor Mechanics molecular Molecular dynamics simulation nonstructural protein polyprotein pp1a pp1ab problem protease protease active site Protein Replication reported responsible SARS-CoV-2 SARS-CoV-2 main protease structures subsequent surface therapeutic agents Virtual screening virus [DOI] 10.3389/fmolb.2021.816166 PMC 바로가기 [Article Type] Molecular Biosciences