Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddingsArticle Published on 2023-12-012022-11-15 Journal: Journal of Enzyme Inhibition and Medicinal Chemist [Category] 치료제, [키워드] antiviral properties binding affinity cells Cheminformatics Compound compounds conducted coronavirus dataset dose-dependent inhibition drug design Drug discovery evaluate half-maximal inhibitory concentration in silico inhibitor inhibitory effect ligand-based drug design M pro Machine learning. machine-learning molecular protease Protease inhibitor screened selected thought Toxicity Virtual screening virus infectivity [DOI] 10.1080/14756366.2022.2132486 PMC 바로가기
The validation of artificial anti-monkeypox antibodies by in silico and experimental approachesArticle Published on 2023-04-012023-06-09 Journal: Immunity, Inflammation and Disease [Category] 원숭이두창, [키워드] anti-monkeypox antibody heavy chain in silico peptide fragment. [DOI] 10.1002/iid3.834 PMC 바로가기
In Silico Studies of Phytoconstituents from Piper longum and Ocimum sanctum as ACE2 and TMRSS2 Inhibitors: Strategies to Combat COVID-19Article Published on 2023-04-012023-07-08 Journal: Applied biochemistry and biotechnology [Category] COVID19(2023년), [키워드] ACE2 COVID-19 in silico Ocimum sanctum Phytotherapeutics Piper longum TMPRSS2. [DOI] 10.1007/s12010-022-03827-6 PMC 바로가기
Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validationArticle Published on 2023-04-012023-07-09 Journal: Molecular diversity [Category] COVID19(2023년), [키워드] COVID-19 target in silico main protease (Mpro) SARS-CoV-2 Setomimycin. [DOI] 10.1007/s11030-022-10441-5 PMC 바로가기
Virtual screening and computational simulation analysis of antimicrobial photodynamic therapy using propolis-benzofuran A to control of MonkeypoxArticle Published on 2023-03-012023-06-10 Journal: Photodiagnosis and photodynamic therapy [Category] Fulltext, 원숭이두창, [키워드] Antimicrobial photodynamic therapy in silico Monkeypox propolis. [DOI] 10.1016/j.pdpdt.2022.103208 PMC 바로가기
Evaluation of indirect sequence-specific magneto-extraction-aided LAMP for fluorescence and electrochemical SARS-CoV-2 nucleic acid detectionArticle Published on 2023-01-152022-11-15 Journal: Talanta [Category] SARS, 변종, 치료기술, 치료제, [키워드] amplification approach circumvent clinically Disadvantages Electrochemical LAMP Host in silico inhibitor investigated isothermal isothermal amplification Magnetic sequence-specific target enrichment molecular NAAT nucleic acid Nucleic acid detection PCR polymerase probe qRT-PCR Quantitative Quantitative real-time LAMP real-time reverse transcriptase restrict SARS-CoV-2 SARS-CoV-2 nucleic acid SARS-CoV-2 variant SARS-CoV-2. sensitivity sequence serum turn [DOI] 10.1016/j.talanta.2022.123809 PMC 바로가기
SARS-CoV-2 infection dynamics revealed by wastewater sequencing analysis and deconvolutionArticle Published on 2022-12-202022-11-15 Journal: The Science of the total environment [Category] COVID19(2023년), SARS, 변종, 치료기술, 치료제, [키워드] Accuracy analyses Analysis approach automated B.1.617.2 Berlin can be used changes in circulating computational analysis concern continuous monitoring COVID-19 COVID-19 surveillance Critical dataset detect develop effort environmental monitoring Health highlight identify in silico in-depth analysis include independent individual Infection infection rate Lineage MONITOR Mutation New York City pathogen proportion provide Public Public health risk raw data RBD RNA sequencing SARS-CoV-2 SARS-COV-2 infection sequenced Sequencing Sequencing analysis sequencing data sewage Sewage sampling. shown Support virus viruses VoC while [DOI] 10.1016/j.scitotenv.2022.158931 PMC 바로가기
Computational prediction of the effect of mutations in the receptor-binding domain on the interaction between SARS-CoV-2 and human ACE2Article Published on 2022-12-012023-07-08 Journal: Molecular diversity [Category] COVID19(2023년), [키워드] hACE. in silico Mutation Receptor-binding domain SARS-CoV-2 spike [DOI] 10.1007/s11030-022-10392-x PMC 바로가기
Ligand-based design, synthesis, computational insights, and in vitro studies of novel N-(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main proteaseArticle Published on 2022-12-012023-07-10 Journal: Journal of Enzyme Inhibition and Medicinal Chemist [Category] COVID19(2023년), [키워드] anti-SARS-CoV-2 Mpro in silico in vitro. N-(5-nitrothiazol-2-yl)-carboxamido derivatives SAR [DOI] 10.1080/14756366.2022.2105322 PMC 바로가기
Computational Repurposing of Mitoxantrone-Related Structures against Monkeypox Virus: A Molecular Docking and 3D Pharmacophore StudyArticle Published on 2022-11-182023-06-09 Journal: International Journal of Molecular Sciences [Category] 원숭이두창, [키워드] Drug repurposing Epidemic in silico mitoxantrone molecular docking Monkeypox pharmacophore poxviruses Zoonotic. [DOI] 10.3390/ijms232214287 PMC 바로가기