Matches in SemOpenAlex for { <https://semopenalex.org/work/W4310201045> ?p ?o ?g. }
- W4310201045 endingPage "2512" @default.
- W4310201045 startingPage "2512" @default.
- W4310201045 abstract "Given the importance of cyclin-dependent kinases (CDKs) in the maintenance of cell development, gene transcription, and other essential biological operations, CDK blockers have been generated to manage a variety of disorders resulting from CDK irregularities. Furthermore, CDK9 has a crucial role in transcription by regulating short-lived anti-apoptotic genes necessary for cancer cell persistence. Addressing CDK9 with blockers has consequently emerged as a promising treatment for cancer. This study scrutinizes the effectiveness of nature-derived compounds (geniposidic acid, quercetin, geniposide, curcumin, and withanolide C) against CDK9 through computational approaches. A molecular docking study was performed after preparing the protein and the ligands. The selected blockers of the CDK9 exerted reliable binding affinities (−8.114 kcal/mol to −13.908 kcal/mol) against the selected protein, resulting in promising candidates compared to the co-crystallized ligand (LCI). The binding affinity of geniposidic acid (−13.908 kcal/mol) to CDK9 is higher than quercetin (−10.775 kcal/mol), geniposide (−9.969 kcal/mol), curcumin (−9.898 kcal/mol), withanolide C (−8.114 kcal/mol), and the co-crystallized ligand LCI (−11.425 kcal/mol). Therefore, geniposidic acid is a promising inhibitor of CDK9. Moreover, the molecular dynamics studies assessed the structure–function relationships and protein–ligand interactions. The network pharmacology study for the selected ligands demonstrated the auspicious compound–target–pathway signaling pathways vital in developing tumor, tumor cell growth, differentiation, and promoting tumor cell progression. Moreover, this study concluded by analyzing the computational approaches the natural-derived compounds that have potential interacting activities against CDK9 and, therefore, can be considered promising candidates for CKD9-induced cancer. To substantiate this study’s outcomes, in vivo research is recommended." @default.
- W4310201045 created "2022-11-30" @default.
- W4310201045 creator A5005265348 @default.
- W4310201045 creator A5019941661 @default.
- W4310201045 creator A5035637281 @default.
- W4310201045 creator A5071779796 @default.
- W4310201045 creator A5075514703 @default.
- W4310201045 creator A5080303097 @default.
- W4310201045 date "2022-11-25" @default.
- W4310201045 modified "2023-10-14" @default.
- W4310201045 title "Nature-Derived Compounds as Potential Bioactive Leads against CDK9-Induced Cancer: Computational and Network Pharmacology Approaches" @default.
- W4310201045 cites W1486414894 @default.
- W4310201045 cites W1495058242 @default.
- W4310201045 cites W1549691519 @default.
- W4310201045 cites W1653739410 @default.
- W4310201045 cites W1681864708 @default.
- W4310201045 cites W1868407335 @default.
- W4310201045 cites W1923659714 @default.
- W4310201045 cites W1964566607 @default.
- W4310201045 cites W1966744831 @default.
- W4310201045 cites W1967625949 @default.
- W4310201045 cites W1970707649 @default.
- W4310201045 cites W1971037804 @default.
- W4310201045 cites W1971049801 @default.
- W4310201045 cites W1971513938 @default.
- W4310201045 cites W1977585558 @default.
- W4310201045 cites W1981737096 @default.
- W4310201045 cites W1982301941 @default.
- W4310201045 cites W1985139403 @default.
- W4310201045 cites W1987612487 @default.
- W4310201045 cites W1990386466 @default.
- W4310201045 cites W1993342024 @default.
- W4310201045 cites W1994718842 @default.
- W4310201045 cites W1995833243 @default.
- W4310201045 cites W2000617311 @default.
- W4310201045 cites W2004530097 @default.
- W4310201045 cites W2009867031 @default.
- W4310201045 cites W2009979602 @default.
- W4310201045 cites W2020323633 @default.
- W4310201045 cites W2021486899 @default.
- W4310201045 cites W2024311391 @default.
- W4310201045 cites W2025952260 @default.
- W4310201045 cites W2027423337 @default.
- W4310201045 cites W2030049178 @default.
- W4310201045 cites W2031168104 @default.
- W4310201045 cites W2032463439 @default.
- W4310201045 cites W2035359345 @default.
- W4310201045 cites W2035687084 @default.
- W4310201045 cites W2036291177 @default.
- W4310201045 cites W2041133307 @default.
- W4310201045 cites W2043070535 @default.
- W4310201045 cites W2052038479 @default.
- W4310201045 cites W2052279652 @default.
- W4310201045 cites W2059671636 @default.
- W4310201045 cites W2060579973 @default.
- W4310201045 cites W2061800084 @default.
- W4310201045 cites W2063944468 @default.
- W4310201045 cites W2067580443 @default.
- W4310201045 cites W2068720118 @default.
- W4310201045 cites W2076498053 @default.
- W4310201045 cites W2080447388 @default.
- W4310201045 cites W2085663480 @default.
- W4310201045 cites W2092340900 @default.
- W4310201045 cites W2095588466 @default.
- W4310201045 cites W2097319034 @default.
- W4310201045 cites W2102377211 @default.
- W4310201045 cites W2102479939 @default.
- W4310201045 cites W2103608656 @default.
- W4310201045 cites W2111979569 @default.
- W4310201045 cites W2119264988 @default.
- W4310201045 cites W2120782487 @default.
- W4310201045 cites W2123159115 @default.
- W4310201045 cites W2125756340 @default.
- W4310201045 cites W2130479394 @default.
- W4310201045 cites W2133464603 @default.
- W4310201045 cites W2133773344 @default.
- W4310201045 cites W2134882450 @default.
- W4310201045 cites W2145549635 @default.
- W4310201045 cites W2146428402 @default.
- W4310201045 cites W2148809858 @default.
- W4310201045 cites W2154609728 @default.
- W4310201045 cites W2157642984 @default.
- W4310201045 cites W2157736127 @default.
- W4310201045 cites W2158108546 @default.
- W4310201045 cites W2159675211 @default.
- W4310201045 cites W2164665181 @default.
- W4310201045 cites W2168938595 @default.
- W4310201045 cites W2169495846 @default.
- W4310201045 cites W2171020858 @default.
- W4310201045 cites W2171224722 @default.
- W4310201045 cites W2177317049 @default.
- W4310201045 cites W2222589778 @default.
- W4310201045 cites W2264348502 @default.
- W4310201045 cites W2284075572 @default.
- W4310201045 cites W2291659253 @default.
- W4310201045 cites W2328695125 @default.
- W4310201045 cites W2396930286 @default.
- W4310201045 cites W2461567180 @default.