In silico prediction of SARS-CoV-2 main protease and polymerase inhibitors: 3D-Pharmacophore modellingSARS-CoV-2 주요 프로테아제 및 폴리머라제 억제제의 인 실리코 예측: 3D-Pharmacophore 모델링Article Published on 2022-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료제, [키워드] 3CLpro active site acute respiratory syndrome acute respiratory syndrome coronavirus addition affinity applied approach approved Atazanavir AutoDock binding affinity binding pocket candidate caused chymotrypsin coronavirus COVID-19 determine docking docking study drug effective enzyme hepatitis C hepatitis C virus HIV protease inhibitor identify in silico inhibitors inspiration lowest methodology outbreak overcome pandemic pharmacophore modelling polymerase predict Prevent protease protease 3Clpro. protocol RdRP RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2 main protease social distancing stable complex Structure structures suggested Tegobuvir tipranavir Transmission Treatment Vaccine virus [DOI] 10.1080/07391102.2021.1886991 PMC 바로가기 [Article Type] Article
Bioactive potentiality of secondary metabolites from endophytic bacteria against SARS-COV-2: An in-silico approachSARS-COV-2에 대한 내생 세균의 2차 대사 산물의 생리 활성 가능성: In-silico 접근Article Published on 2022-08-042022-09-11 Journal: PLoS ONE [Category] SARS, 치료기술, 치료제, [키워드] 3CLpro accelerate accession number aligned ammonia analyses Analysis analyzed antioxidant approach associations Bacillus Bacteria Bacterial biochemically chymotrypsin Chymotrypsin-like protease collected Compound computational tool coronavirus Culture docked docking scores drug-likeness effective enzyme flask culture flavonoid GenBank identify in silico analysis in-silico inhibitor Interaction isolate Lopinavir metabolite metabolites Micrococcus morphologically nine NMR nucleotide nucleotide sequence outcome performed phytohormone plant profiles protease protein-protein network protein-protein networks protocol Pseudomonas species rDNA reported Research Sanger sequencing Secondary Metabolite sequence similarity Staphylococcus structures submission target protein target proteins tested these compounds was performed were assessed [DOI] 10.1371/journal.pone.0269962 PMC 바로가기 [Article Type] Article
Production of a functionally active recombinant SARS-CoV-2 (COVID-19) 3C-like protease and a soluble inactive 3C-like protease-RBD chimeric in a prokaryotic expression system원핵생물 발현 시스템에서 기능적으로 활성인 재조합 SARS-CoV-2(COVID-19) 3C 유사 프로테아제 및 가용성 불활성 3C 유사 프로테아제-RBD 키메라의 생산Article Published on 2022-06-202022-09-11 Journal: Epidemiology and Infection [Category] COVID19(2023년), SARS, 치료제, [키워드] 3C-like protease acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 addition antigenicity approach blocked carrier cells Chimer chimeric chymotrypsin co-expressed complex coronavirus COVID-19 COVID-19 vaccines cysteine cysteine protease cysteine proteases dimeric disease drug ELISAs enzyme Escherichia coli Escherichia coli BL21 exhibit expression function inactive inhibitors inhibitory main protease non-structural protein non-structural proteins Papain Papain-like protease PLPro polyproteins pp1a pp1ab processing produced Production prokaryotic expression system protease Proteases Protein purification RBD Receptor binding domain RTC SARS-CoV-2 Serine serum severe acute respiratory syndrome Coronavirus solubility Spike protein target tested the Spike Transcription vaccinated individual vaccinated individuals viral replication [DOI] 10.1017/S0950268822001078 PMC 바로가기 [Article Type] Article
Inhibition of SARS-CoV-2 replication by zinc gluconate in combination with hinokitiol히노키티올과 함께 글루콘산아연에 의한 SARS-CoV-2 복제 억제Article Published on 2022-06-012022-09-11 Journal: Journal of inorganic biochemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] 3CLpro acute respiratory syndrome coronavirus antiviral therapy approach binding catalytic site chymotrypsin Combination Concentration coronavirus 2 coronavirus disease Coronavirus disease 2019 Coronavirus infections COVID-19 elevated Enzyme inhibition exhibited experimental evidence global public health gluconate hinokitiol in vitro inhibit inhibited inhibition inhibitory Ionophore mammalian cells metal ion MPro pandemic Papain Papain-like protease PLPro potential benefit potential benefits protease Protease activity Proteases protein structure proteolytic proteolytic activity residues respiratory SARS-CoV-2 SARS-CoV-2 replication screened Severe acute respiratory syndrome severe acute respiratory syndrome coronavirus 2 significantly small molecule target Treatment Zinc zinc gluconate Zinc gluconate. [DOI] 10.1016/j.jinorgbio.2022.111777 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
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
Efficient Identification of Anti-SARS-CoV-2 Compounds Using Chemical Structure- and Biological Activity-Based Modeling화학 구조 및 생물학적 활성 기반 모델링을 사용한 Anti-SARS-CoV-2 화합물의 효율적인 식별Article Published on 2022-03-242022-09-11 Journal: Journal of medicinal chemistry [Category] SARS, 신약개발, 치료제, [키워드] 3CL acting anti-SARS-CoV-2 antiviral activities antiviral activity approach Biological characteristic Chemical chymotrypsin complementary Compound compound screening Drug discovery Efficiency efficient entry of SARS-CoV-2 expand experimental validation fold human host cell human host cells identification identify IMPROVE inhibitor Live virus machine learning model machine learning models modeling protease Protease inhibitor receiver receiver operating characteristic SARS-CoV-2 speed Structure the SARS-CoV-2 viral entry [DOI] 10.1021/acs.jmedchem.1c01372 PMC 바로가기 [Article Type] Article
In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation분자 도킹 시뮬레이션을 사용한 SARS-CoV-2의 잠재적 억제제로서의 천연물 스크리닝Article Published on 2022-03-012022-09-11 Journal: Chinese journal of integrative medicine [Category] SARS, 치료제, [키워드] 3CL 3CL pro ABL1 acting activated acute respiratory syndrome acute respiratory syndrome coronavirus angiotensin angiotensin converting enzyme anti-SARS-CoV-2 berbamine betulinic acid binding affinity calcineurin carried Cepharanthine chymotrypsin Chymotrypsin-like protease Compound compounds coronavirus derivative drug emodin enzyme glucogallin homolog human coronaviruses in-silico juglanin leukemia molecular molecular docking molecular docking studies Molecular docking study MOST murine natural natural products-derived anti-SARS-CoV-2 candidates NFAT non-structural protein nonstructural proteins nsp10 nsp13 nsp14 Nsp15 Other Papain Papain-like protease performed Potential product protease Protein quercetin RdRP receptor RNA-dependent RNA polymerase S protein SARS-CoV-2 screened Screening Serine serine 2 severe acute respiratory syndrome Coronavirus Simulation spike glycoprotein structural proteins T-cell T-cells tanshinone tanshinone I target target protein target proteins these compound these compounds transmembrane [DOI] 10.1007/s11655-021-3504-5 PMC 바로가기 [Article Type] Article
Caffeine and caffeine-containing pharmaceuticals as promising inhibitors for 3-chymotrypsin-like protease of SARS-CoV-2SARS-COV-2의 3- 키모 트립신 유사 프로테아제에 대한 유망한 억제제로서 카페인 및 카페인 함유 제약.Article Published on 2022-03-012022-08-31 Journal: Journal of biomolecular structure & dynamics [Category] SARS, 신약개발, 치료제, [키워드] 3-chymotrypsin-like protease 3CL pro active site active sites acute respiratory syndrome acute respiratory syndrome coronavirus acute respiratory syndrome coronavirus 2 approved aqueous solution binding binding affinity bromotheophylline caffeine caffeine-containing pharmaceuticals catalytic chymotrypsin clinical trial complexes conformation coronavirus coronavirus SARS-CoV-2 COVID-19 COVID-19 treatment demonstrated docked complex docked complexes drug Drug administration dyphylline free energy Free energy calculation Free energy calculations in silico in vitro in vivo inhibitor inhibitory effect istradefylline knowledge linagliptin molecular molecular dynamics Molecular dynamics simulation molecular dynamics simulations Molecular mechanics New coronavirus outbreak Pentoxifylline protease pulmonary disease ranged repurposing residue SARS-CoV-2 Seven severe acute respiratory syndrome Coronavirus shown stability surface area theophylline therapeutic Treatment [DOI] 10.1080/07391102.2020.1835732 PMC 바로가기 [Article Type] Article
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