Pharmacokinetic predictions and molecular docking of phytocompounds derived from Carissa edulis on mutant p53 protein in breast cancer

Globally, breast cancer is a leading cause of death, and the current chemotherapeutic agents are not devoid of drawbacks. Nevertheless, the potential of medicinal plants for cancer treatment and prevention remains immense. The current study aimed at elucidating the interactions between phytocompounds identified in Carissa edulis (C. edulis) and mutant p53, drug-likeness and potential toxicity. Molecular docking analysis was employed to analyse the interaction of compounds and the target protein. Lipinski’s Rule of Five was used to analyse drug-likeness properties. Liquid chromatography-mass spectroscopy (LC-MS) and gas chromatography-mass spectroscopy (GC-MS) were employed to detected presence of phytocompounds in the extracts. Quantitative analyses revealed presence of phytocompounds which have been previously reported to have antiproliferative effects. The docked compounds had a binding efficiency ranging from -4.00 to -8.44 kcal/mol. Most of the studied phytocompounds were found to be within the "Rule of 5" without any violation. Regarding toxicity, rutin, catechin, betulin, tocopherol, sitosterol, beta-amyrin, menthol, and epicatechin exhibited no inhibitory effect on CYP450 enzymes. Moreover, most compounds had high intestinal absorption, whereas few compounds cross blood brain barrier. A bioavailability score of 0.55 was exhibited by most bioactive compounds analysed. These results underscore the therapeutic potential of C. edulis for future anticancer drug development.