Identifying non-nucleoside inhibitors of RNA-dependent RNA-polymerase of SARS-CoV-2 through per-residue energy decomposition-based pharmacophore modeling, molecular docking, and molecular dynamics simulationArticle Published on 2023-02-142024-09-05 Journal: Journal of infection and public health [Category] update2024, [키워드] COVID-19 Molecular dynamics simulation Non-nucleoside inhibitors pharmacophore modeling RNA-dependent RNA-polymerase SARS-CoV-2 Virtual screening [DOI] 10.1016/j.jiph.2023.02.009 PMC 바로가기 [Article Type] Article
Structure-based identification of potential SARS-CoV-2 main protease inhibitors잠재적인 SARS-CoV-2 주요 프로테아제 억제제의 구조 기반 식별Article Published on 2022-05-012022-09-12 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 진단, [키워드] ADMET approach bind complex complexes coronavirus disease COVID-19 COVID-19 infection COVID19 docking drug design Drug screening drug target drug-likeness effective enzyme FIVE high affinity inhibitor inhibitors of SARS-CoV-2 M pro Main protease inhibitor MD simulation molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations pharmacophore pharmacophore modeling protease protein-ligand required SARS-CoV-2 SARS-COV-2 infection SARS-CoV-2 main protease these compound Vaccine viral replication [DOI] 10.1080/07391102.2020.1848634 PMC 바로가기 [Article Type] Article
In Silico Drug Repositioning to Target the SARS-CoV-2 Main Protease as Covalent Inhibitors Employing a Combined Structure-Based Virtual Screening Strategy of Pharmacophore Models and Covalent DockingSilico 약물 재배치에서 SARS-COV-2 주 프로테아제를 표적화하여 약물 코어 모델 및 공유 도킹의 결합 된 구조 기반 가상 스크리닝 전략을 사용하는 공유 억제제로서Article Published on 2022-04-032022-08-31 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] Adding affinity appearance Bicalutamide caused Cimetidine cleavage CMX-2043 Combined complex conserved coronavirus covalent binding covalent inhibitors Cys145 cysteine docking drug drug repositioning DrugBank drugs effective Efficacy Efficiency electrophilic energy contribution energy contributions Epidemic FDA FDA-approved drug FDA-approved drugs identify inhibitor inhibitor N3 inhibitors inhibitors of SARS-CoV-2 Interaction Ixazomib limit M pro mechanism Michael Model molecular MPro pharmacophore pharmacophore modeling Probability protease proteinase provided Replication repositioning required SARS-CoV-2 SARS-CoV-2 coronavirus SARS-CoV-2 Mpro Scopolamine Screening Spread Strategy Structure-based virtual screening target the SARS-CoV-2 therapeutic target Treatment Vaborbactam Vaccines variety Viral viral variant Viral variants Virtual screening [DOI] 10.3390/ijms23073987 PMC 바로가기 [Article Type] Article
Discovery of Novel and Highly Potent Inhibitors of SARS CoV-2 Papain-Like Protease Through Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, Molecular Dynamics Simulations, and Biological EvaluationPharmacology Published on 2022-02-212022-10-31 Journal: Frontiers in Pharmacology [Category] COVID-19, [키워드] Analysis anti-viral drug antiviral immune responses approach Biological carried complexes Compound compounds conducted COVID-19 database Dynamics dysregulation effective Host identify indicated Inflammation inhibitor inhibitory activity Interaction key amino acid maturation MD simulation modeling molecular docking molecular dynamics novel Papain-like protease pharmacophore pharmacophore modeling PLPro positive control potent predicted protease SARS CoV-2 Screening stability Treatment virus was used [DOI] 10.3389/fphar.2022.817715 PMC 바로가기 [Article Type] Pharmacology
Computer-aided screening for potential TMPRSS2 inhibitors: a combination of pharmacophore modeling, molecular docking and molecular dynamics simulation approaches잠재적인 TMPRSS2 억제제에 대한 컴퓨터 지원 스크리닝: 약전 모델링, 분자 도킹 및 분자 역학 시뮬레이션 접근법의 조합Article Published on 2021-09-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] 치료제, [키워드] active site active sites acute respiratory syndrome ADME analyses approach approaches binding binding affinities binding affinity Chemistry Combination Compound compounds coronavirus COVID-19 docked docking scores drug drugs facilitate feature free energy homology homology modeling Host host cells host protein host proteins identify inhibit inhibitors Interaction molecular docking molecular dynamics Molecular dynamics simulation pharmacophore pharmacophore modeling proliferation residue retrieved SARS-CoV-1 and -2 Serine serine protease stability target tested these compound these compounds TMPRSS2 trajectory transmembrane serine protease virus was used Zinc ZINC database [DOI] 10.1080/07391102.2020.1792346 PMC 바로가기 [Article Type] Article
Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTDArticle Published on 2021-08-172022-10-30 Journal: Molecules [Category] COVID-19, [키워드] ADME Analysis antiviral drug Arabian Peninsula binding free energy binding site Bioactivity blocking candidate cause Compound compounds coronavirus DFT docking drug Dynamics effective evaluated exhibited facilitate Fatality rate FMO Homo host protein Human human host cells Identified identify Initially LUMO Mechanics MERS-CoV Middle East MM/GBSA molecular molecular docking molecular dynamics Molecular dynamics simulation N-terminal domain natural natural antiviral NTD pathogen performed pharmacophore modeling Potential predicted Protein quantum quantum mechanical calculation reactivity recognize reported Respiratory illness respiratory syndrome coronavirus retrieved S1 subunit S1-NTD Screening selected Simulation Sophoricoside stability Support Toxicity variety Virtual screening virus zoonotic [DOI] 10.3390/molecules26164961 PMC 바로가기 [Article Type] Article
Using Chou’s 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitorsArticle Published on 2021-08-012023-07-06 Journal: Molecular diversity [Category] SARS, [키워드] COVID-19 main protease (Mpro) molecular docking pharmacophore modeling PubChem compounds. [DOI] 10.1007/s11030-020-10148-5 PMC 바로가기
Computational guided identification of novel potent inhibitors of N-terminal domain of nucleocapsid protein of severe acute respiratory syndrome coronavirus 2Research Article Published on 2020-11-302023-07-01 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, [키워드] Coronavirus disease 2019 guanosine monophosphate Molecular dynamics simulation N-terminal domain pharmacophore modeling [DOI] 10.1080/07391102.2020.1852968 PMC 바로가기 [Article Type] Research Article
3D QSAR, pharmacophore and molecular docking studies of known inhibitors and designing of novel inhibitors for M18 aspartyl aminopeptidase of Plasmodium falciparumPlasmodium falciparum의 M18 아스파르틸 아미노펩타이드에 대한 알려진 억제제의 3D QSAR, 약리적 구조 및 분자 도킹 연구와 새로운 억제제 설계Research Article Published on 2016-08-172024-08-12 Journal: BMC Structural Biology [Category] 말라리아, [키워드] 3D QSAR HTVS kNN-MFA M18 aspartyl aminopeptidase molecular docking PCR pharmacophore modeling Plasmodium falciparum PLSR [DOI] 10.1186/s12900-016-0063-7 PMC 바로가기 [Article Type] Research Article
Discovery of Potential M2 Channel Inhibitors Based on the Amantadine Scaffold via Virtual Screening and Pharmacophore ModelingArticle Published on 2011-12-082023-06-08 Journal: Molecules [Category] 신종인플루엔자, [키워드] adamantane-based drugs M2 channel inhibitors pharmacophore modeling Virtual screening [DOI] 10.3390/molecules161210227 PMC 바로가기 [Article Type] Article