Pharmacokinetics of some newly synthesized 1, 5- benzothiazepine scaffolds: A molecular docking and molecular dynamics simulation approach
Journal of King Saud University - Science, ISSN: 1018-3647, Vol: 35, Issue: 3, Page: 102528
2023
- 2Citations
- 14Captures
- 1Mentions
Metric Options: CountsSelecting the 1-year or 3-year option will change the metrics count to percentiles, illustrating how an article or review compares to other articles or reviews within the selected time period in the same journal. Selecting the 1-year option compares the metrics against other articles/reviews that were also published in the same calendar year. Selecting the 3-year option compares the metrics against other articles/reviews that were also published in the same calendar year plus the two years prior.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Most Recent News
Department of Chemistry Researchers Have Published New Data on Health and Medicine (Pharmacokinetics of some newly synthesized 1, 5- benzothiazepine scaffolds: A molecular docking and molecular dynamics simulation approach)
2023 APR 11 (NewsRx) -- By a News Reporter-Staff News Editor at NewsRx Drug Daily -- Investigators discuss new findings in agriculture. According to news
Article Description
A highly efficient in silico pharmacokinetics was studied for some newly synthesized 1, 5- benzothiazepine derivatives. A total of fourteen title moieties were prepared by the condensation of substituted chalcones and 2- aminothiophenol that led to ring expansion in the presence of CuO nanocatalytic framework. The reported synthetic route is advantageous due to shorter reaction time and enhanced yield. The drug-target binding analysis revealed the potential therapeutic targets against 1,5- benzothiazepine derivatives using auto in silico consensus inverse docking (ACID) server. Among the seven selected 1,5- benzothiazepine derivatives, consensus inverse docking (CID) against PDB-binding database identified potential therapeutic targets using structure-based screening. The comparative analysis predicted 4-hydroxyphenylpyruvate dioxygenase (HPPD) (Uniprot ID: P32754 ), involved in the regulation of blood tyrosine levels by catalyzing the reaction of HPPD to homogentisic acid in tyrosine catabolism pathway. Dimethylglycine dehydrogenase (DMGDH) (Uniprot ID: Q9AGP8 ), a flavin adenine dinucleotide (FAD)‐ and tetrahydrofolate (THF)‐dependent, mitochondrial matrix enzyme that degrades choline and transfers electrons to the respiratory chain, one‐carbon metabolism, and folate receptor beta (Uniprot ID: P14207 ), which is a glycosylphosphatidylinositol-linked protein capturing ligands from the extracellular matrix and passages them inside the cell through endosomal pathway and recognized as an emerging biomarker for cancer and chronic inflammatory diseases, as potential targets for the selected derivatives. These findings warrant for in vitro cell-based experimental validation of the currently identified actives.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S1018364722007091; http://dx.doi.org/10.1016/j.jksus.2022.102528; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85147117431&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S1018364722007091; https://dx.doi.org/10.1016/j.jksus.2022.102528
Elsevier BV
Provide Feedback
Have ideas for a new metric? Would you like to see something else here?Let us know