Ligand-based quantitative structural assessments of SARS-CoV-2 3CLpro inhibitors: An analysis in light of structure-based multi-molecular modeling evidencesResearch article Published on 2022-03-012022-10-05 Journal: Journal of Molecular Structure [Category] 신약개발, [키워드] 3CLpro accelerate Analysis ANN applied assessment binding energy binding mode conducted COVID-19 drug candidate Drug discovery effective Evidence functions group HQSAR hydroxy identify inhibitors inhibitory linear molecular molecular docking parameter physicochemical predict QSAR Quantitative Remdesivir Repurposed drug Repurposed drugs required researchers ribavirin SARS-CoV-2 SARS-CoV-2 3CLpro SVM Treatment [DOI] 10.1016/j.molstruc.2021.132041 [Article Type] Research article
In silico modeling for quick prediction of inhibitory activity against 3CLpro enzyme in SARS CoV diseasesArticle Published on 2022-02-012023-07-06 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), [키워드] coronavirus COVID-19 in silico QSAR SARS CoV-2 [DOI] 10.1080/07391102.2020.1821779 PMC 바로가기
QSAR Classification Models for Prediction of Hydroxamate Histone Deacetylase Inhibitor Activity against Malaria ParasitesArticle Published on 2022-01-142024-08-28 Journal: ACS Infectious Diseases [Category] 말라리아, [키워드] HDAC inhibitors histone deacetylase in silico malaria QSAR
A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing studyOriginal Article Published on 2022-01-102023-07-01 Journal: Molecular diversity [Category] COVID19(2023년), SARS, [키워드] 3CLpro COVID-19 Drug repurposing paritaprevir QSAR Radial distribution function [DOI] 10.1007/s11030-021-10355-8 PMC 바로가기 [Article Type] Original Article
QSAR modeling and pharmacoinformatics of SARS coronavirus 3C-like protease inhibitorsSARS 코로나바이러스 3C 유사 프로테아제 억제제의 QSAR 모델링 및 약리정보학Article Published on 2021-07-012022-09-11 Journal: Computers in biology and medicine [Category] SARS, 치료제, [키워드] 3CLpro Absorption ADMET Analysis binding ability binding affinity can be used carried complex complexes Compound coronavirus correlation coefficient COVID-19 database docking drug target effective FIVE Genome inhibitor inhibitors inhibitory activity MDs metabolism molecular docking molecular dynamics Molecular dynamics simulation Novel coronavirus predicted protease Protease inhibitor QSAR R 2 ranged relationship retrieved SARS Coronavirus SARS Coronavirus 3C-like protease SARS Coronavirus 3C-like protease. Seven statistically significant Treatment Vaccines variance variance inflation factor VIF [DOI] 10.1016/j.compbiomed.2021.104483 PMC 바로가기 [Article Type] Article
2D-quantitative structure–activity relationships model using PLS method for anti-malarial activities of anti-haemozoin compoundsPLS 방법을 이용한 항헤모조인 화합물의 항말라리아 활성을 위한 2D 정량적 구조-활성 관계 모델Research Published on 2021-06-112024-08-08 Journal: Malaria Journal [Category] 말라리아, [키워드] Anti-haemozoin antimalarial in silico QSAR quantitative structure–activity relationship [DOI] 10.1186/s12936-021-03775-2 PMC 바로가기 [Article Type] Research
Targeting SARS-CoV-2 Spike Protein/ACE2 Protein-Protein Interactions: a Computational StudySARS-CoV-2 스파이크 단백질/ACE2 단백질-단백질 상호작용 표적화: 전산 연구Article Published on 2021-06-012022-09-11 Journal: Molecular informatics [Category] SARS, 치료제, [키워드] ACE2 Analysis angiotensin angiotensin converting enzyme approach binding COVID-19 docking Drug discovery effective entry of SARS-CoV-2 enzyme host cell host cells human ACE2 Infection inhibit inhibitor machine learning approaches occur PPI PPI focused library protein-protein interaction protocol QSAR RBD Receptor binding Receptor binding domain S protein SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 RBD SARS-CoV-2 virus spike spike glycoprotein starting point subsequent Support targeting the S protein the SARS-CoV-2 the SARS-CoV-2 virus therapeutic target Treatment Virtual screening virus entry was selected Zinc ZINC database [DOI] 10.1002/minf.202060080 PMC 바로가기 [Article Type] Article
An Integrated Computational and Experimental Approach to Identifying Inhibitors for SARS-CoV-2 3CL ProteaseMolecular Biosciences Published on 2021-05-172022-10-31 Journal: Frontiers in Molecular Biosciences [Category] COVID-19, [키워드] 3CL 3CL protease inhibitors 3CLpro accelerate approach candidate caused Compound computational approach coronavirus COVID-19 pandemic docking docking results enzyme activity estimate evaluate evaluated IC50 identify identifying inhibited inhibitor inhibitory effect physicochemical property protease protein-ligand protocol QSAR Quantitative Replication SARS-CoV-2 selected small molecule inhibitor Structure structures the SARS-CoV-2 therapeutic intervention virus [DOI] 10.3389/fmolb.2021.661424 PMC 바로가기 [Article Type] Molecular Biosciences
Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation AnalysisArticle Published on 2021-04-132022-10-28 Journal: Pharmaceuticals [Category] COVID-19, [키워드] Analysis carbon complementary Compound Consensus correlation COVID-19 development docking Dynamics food Genetic identification identify inhibitory inhibitory activity machine learning molecular molecular docking motif MPro nitrogen novel molecule protease provided QSAR QSAR-based virtual screening Quantitative R 2 Regression relationship SARS-CoV SARS-CoV-2 Screening similarity Simulation Simulation study stability statistical variant Virtual screening [DOI] 10.3390/ph14040357 PMC 바로가기 [Article Type] Article
Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (M pro ) of SARS-CoV-2Original Paper Published on 2021-02-282023-06-16 Journal: Journal of molecular modeling [Category] MERS, [키워드] COVID-19 DNN Mpro inhibitor machine learning QSAR SARS-CoV-2 Small molecule derivative Withania somnifera [DOI] 10.1007/s00894-021-04703-6 PMC 바로가기 [Article Type] Original Paper