Therapeutic capability of selected medicinal plants' bioactive constituents against the mutant ovarian TP53 gene; a computational approach

A mutant P53 protein plays such a crucial role in ovarian cancer, and natural compounds have been known to be effective treating cancer. The current study was conducted discover new modulators plants used for medicinal purposes. p53 3D structure built using homology modeling, while its active binding domain predicted Findsitecom2.0. Docking studies were with ligands derived from bioactive components of seven different sites. Autodocking programs, including Discovery Studio PyRx, obtain the docking intricate visual representation. Gemcitabine thiotepa reference drugs. Acute RAT toxicity Pharmacokinetic properties utilized Gusar SWISSADME, respectively, narrow down hit those highest affinities. Using density functional theory (DFT) method, electronic constituents determined. 15 50 phytochemicals displayed superior energies compared Thioteba (−5.4 −3.5 scores, respectively). Considering acute predictions pharmacokinetics, 10-hydroxycamptothecin, irinotecan, morusin, rubitecan four major low toxicity. DFT calculations uncovered regions susceptible nucleophilic electrophilic assaults. sought identify potential drug candidates modulating cancer treatment.