GC-MS analysis, pharmacokinetic properties, molecular docking and dynamics simulation of bioactives from <i>Curcumis maderaspatanus</i> to target oral cancer.

ABSTRACT: Oral cancer (OC) which is the most predominant malignant epithelial neoplasm in the oral cavity, is the 8th commonest type of cancer globally. Natural products are excellent sources of functionally active compounds and essential nutrients that play an important role in cancer therapeutics. Using the structure-based virtual screening, drug-likeness, toxicity, and molecular dynamics simulation, the current study focused on the evaluation of anticancer activity of bioactive compounds from Curcumis maderaspatanus. AURKA, CDK1, and VEGFR-2 proteins which play a crucial role in the development and progression of oral cancer was selected as targets and 216 phytochemicals along with a known reference inhibitor were docked against these target proteins. Based on the docking score, it was fou

SUBMITTER: Rao RS 

PROVIDER: S-EPMC10928031 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature