Chemical and biological evaluation of the <i>Plumbago zeylanica</i> plant against prostate cancer. A unified approach combining molecular docking, dynamic simulations, pharmacophore modeling, DFT and ADMET studies

Abstract

Abstract Since ancient times, plant‐based medicines have played an essential role in human civilization. However, natural sources have derived some of the most important medications in modern medicine, such as aspirin, vincristine, quinine, etc. In this context, traditional medicine in Africa widely uses the plant Plumbago zeylanica against prostate cancer, with studies revealing its therapeutic effect. In order to investigate the anticancer properties of this plant and identify the most effective chemicals for prostate cancer in Plumbago zeylanica root extract, we employ computational methods that replicate a variety of scientific methodologies, including molecular docking, ADME‐Tox, molecular dynamics, and density functional theory. We have found several active components, including hispidulin and diosmetin, which treat prostate cancer by blocking three important receptors, namely the androgen receptor, the human Cytochrome P450 receptor (CYP17A1), and the phosphatidylinositol 4,5‐bisphosphate 3‐kinase catalytic subunit gamma isoform receptor (PI3K). This work contributes to future in‐vitro research that will be more detailed and in‐depth to create better prostate cancer drugs derived from natural plants, particularly Plumbago zeylanica .