Progress in Predicting Ames Test Outcomes from Chemical Structures: An In-Depth Re-Evaluation of Models from the 1st and 2nd Ames/QSAR International Challenge ProjectsArticle Published on 2024-01-232024-09-05 Journal: International Journal of Molecular Sciences [Category] update2024, [키워드] AMES test Applicability domain in silico study machine learning predictive performance quantitative structure–activity relationship [DOI] 10.3390/ijms25031373 PMC 바로가기 [Article Type] Article
Anticancer and Biological Effects of Some Natural Compounds and Theoretical Investigation of them Against RdRP of SARS-COV-2: In Silico and In Vitro StudiesOriginal Paper Published on 2023-02-132024-09-05 Journal: Molecular biotechnology [Category] update2024, [키워드] α-glucosidase cytotoxicity in silico study natural compounds Sorbitol dehydrogenase [DOI] 10.1007/s12033-023-00678-2 PMC 바로가기 [Article Type] Original Paper
Comparative evaluation of flavonoids reveals the superiority and promising inhibition activity of silibinin against SARS-CoV-2플라보노이드의 비교 평가는 SARS-CoV-2에 대한 silibinin의 우수성과 유망한 억제 활성을 나타냅니다Article Published on 2022-07-012022-09-11 Journal: Phytotherapy research : PTR [Category] COVID19(2023년), SARS, 치료제, [키워드] amino acids antiviral activity binding binding affinity Comparative Compound enzyme Enzyme inhibition evaluated exhibited FDA-approved drug flavonoid flavonoids followed by highest highest binding affinity in silico in silico study in vitro in vitro evaluation in vitro study indicated inhibition activity inhibition assay Interaction interfere key amino acid key amino acids M pro mammalian cell mapping molecular docking plant plants protease Protein RdRP Replication reveal S protein Safe SARS-CoV-2 SARS-CoV-2 entry SARS-CoV-2 protein SARS-CoV-2 S protein Screening selectivity index Serine significantly silibinin silibinin. systematic literature search targets TMPRSS2 transmembrane serine protease virucidal was tested [DOI] 10.1002/ptr.7486 PMC 바로가기 [Article Type] Article
Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern (VOC) Omicron, an in silico study커큐민, 새로운 SARS-CoV-2 변이체(VOC) Omicron의 스파이크 단백질 억제, in silico 연구Article Published on 2022-07-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 변종, [키워드] Allicin Amino acid amino acid substitution B.1.1.529 Capsaicin change Chloroquine Cinnamaldehyde complex coronavirus COVID-19 Curcumin demonstrated disrupt docked dominant evaluate Gingerol Immunity in silico in silico study inhibit inhibitory molecular multiple mutation multiple mutations Native new SARS-CoV-2 omicron Omicron variant physiological piperine Protein RBD RBD domain Receptor binding domain S protein Seven specific treatment spike Spike protein Spike-RBD. stability suggested the Spike therapeutic therapeutic agent three-dimensional structure Vaccine variant variant of SARS-CoV-2 VoC was performed [DOI] 10.1016/j.compbiomed.2022.105552 PMC 바로가기 [Article Type] Article
Isolation of Thioinosine and Butenolides from a Terrestrial Actinomycetes sp. GSCW-51 and Their in Silico Studies for Potential against SARS-CoV-2Article Published on 2022-04-012023-07-08 Journal: Chemistry & biodiversity [Category] COVID19(2023년), [키워드] butenolides COVID-19 in silico study structure elucidation Terrestrial Actinomycetes thioinosine. [DOI] 10.1002/cbdv.202100843 PMC 바로가기
SARS-CoV-2 Inhibitors from Nigella SativaArticle Published on 2022-03-012023-07-08 Journal: Applied biochemistry and biotechnology [Category] COVID19(2023년), [키워드] ADMET analysis in silico study Lipinski screening molecular docking Nigella Sativa SARS-CoV-2 [DOI] 10.1007/s12010-021-03790-8 PMC 바로가기
Food and COVID-19: Preventive/Co-therapeutic Strategies Explored by Current Clinical Trials and in Silico StudiesReview Published on 2020-08-012022-11-01 Journal: Foods [Category] COVID-19, [키워드] acting acute respiratory syndrome carrier clinical clinical trial component components Compound compounds coronavirus coronavirus disease COVID-19 COVID-19 pandemic current enhancer etiological agent food functional Health Host immune system in silico in silico study in vitro in vivo infective Interaction interfere knowledge micronutrient Clinical trial micronutrients pandemic promote protein interaction Research SARS-CoV-2 Strategy target the SARS-CoV-2 therapeutic molecules Therapies virus [DOI] 10.3390/foods9081036 PMC 바로가기 [Article Type] Review
In silico attempt for adduct agent(s) against malaria: Combination of chloroquine with alkaloids of Adhatoda vasicaarticle Published on 2015-10-312024-09-01 Journal: Computer Methods and Programs in Biomedicine [Category] 말라리아, [키워드] Adhatoda vasica alkaloids Anti-malarial adduct agent(s) Chloroquine in silico study [Article Type] article