Drug repurposing for Mpox: Discovery of small molecules as potential inhibitors against DNA-dependent RNA polymerase using molecular modeling approachArticle Published on 2023-05-012023-06-10 Journal: Journal of cellular biochemistry [Category] 원숭이두창, [키워드] DNA-dependent RNA polymerase (DdRp) homology modeling molecular dynamics simulations Mpox virus Small molecules Virtual screening [DOI] 10.1002/jcb.30397
MasitinibL shows promise as a drug-like analog of masitinib that elicits comparable SARS-Cov-2 3CLpro inhibition with low kinase preferencearticle Published on 2023-04-282024-09-05 Journal: Burma Med J [Category] update2024, [키워드] Computational biology and bioinformatics Drug discovery Drug screening High-throughput screening Virtual screening [DOI] 10.1038/s41598-023-33024-2 PMC 바로가기 [Article Type] article
Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSAOriginal Paper Published on 2023-04-132024-09-05 Journal: Journal of molecular modeling [Category] update2024, [키워드] 3CLpro MD MM-GBSA Virtual screening [DOI] 10.1007/s00894-023-05534-3 PMC 바로가기 [Article Type] Original Paper
SARS-CoV2 billion-compound dockingarticle Published on 2023-03-282024-09-05 Journal: Scientific Data [Category] update2024, [키워드] Computational chemistry structure prediction viral infection Virtual screening [DOI] 10.1038/s41597-023-01984-9 PMC 바로가기 [Article Type] article
Drug repurposing for Mpox: Discovery of small molecules as potential inhibitors against DNA‐dependent RNA polymerase using molecular modeling approachResearch Article Published on 2023-03-222024-09-05 Journal: Journal of cellular biochemistry [Category] update2024, [키워드] DNA‐dependent RNA polymerase (DdRp) homology modeling molecular dynamics simulations Mpox virus Small molecules Virtual screening [DOI] 10.1002/jcb.30397 PMC 바로가기 [Article Type] Research Article
Identification of probable inhibitors for the DNA polymerase of the Monkeypox virus through the virtual screening approachArticle Published on 2023-02-282023-06-09 Journal: International journal of biological macromolecules [Category] 원숭이두창, [키워드] DNA polymerase structure molecular docking Monkeypox virus structure-based screening Virtual screening [DOI] 10.1016/j.ijbiomac.2022.12.252 PMC 바로가기
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
Virtual Screening of Hepatitis B Virus Pre-Genomic RNA as a Novel Therapeutic TargetArticle Published on 2023-02-142023-06-12 Journal: Molecules [Category] B형 간염, [키워드] Drug discovery Hepatitis B virus molecular dynamics RNA Virtual screening [DOI] 10.3390/molecules28041803 PMC 바로가기
Virtual screening and molecular dynamics simulations provide insight into repurposing drugs against SARS-CoV-2 variants Spike protein/ACE2 interfacearticle Published on 2023-01-272024-09-05 Journal: Burma Med J [Category] update2024, [키워드] Cheminformatics Virtual screening [DOI] 10.1038/s41598-023-28716-8 PMC 바로가기 [Article Type] article
Systematic identification of chemical components in Fufang Shuanghua oral liquid and screening of potential active components against SARS-CoV-2 proteaseArticle Published on 2023-01-202023-07-10 Journal: Journal of pharmaceutical and biomedical analysis [Category] COVID19(2023년), [키워드] fluorescence resonance energy transfer Fufang Shuanghua oral liquid MPro UPLC-Q-TOF-MS/MS Virtual screening [DOI] 10.1016/j.jpba.2022.115118 PMC 바로가기