Evaluating the Anticancer Properties of Novel Piscidinol A Derivatives: Insights from DFT, Molecular Docking, and Molecular Dynamics Studies
Humaera · 2024
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Description
Suha and co-authors screen a family of natural compounds for anti-cancer promise, using computers before test tubes. The compounds derive from piscidinol A, a plant product. The team modeled eighteen variants against fifteen proteins that cancers lean on, and compared their grip with six established cancer drugs.
One variant, compound 10, stood out. In motion simulations it held its target pocket with unusual steadiness across a range of temperatures, and it passed standard drug-likeness checks. Quantum calculations described its charge shape and stability. Lab tests on cancer cell lines, reported alongside, fit the modeling story. The authors are careful: animal and human studies must come next. Still, they name compound 10 a serious contender for development.
Catalog record
| CREATOR | Humaera |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 81 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |