Molecular Docking, ADMET & DFT Predictions of Cinnamomum zylanicum for Prostate Cancer Inhibition

Abstract

The prostate gland found in men helps in semen production. When the prostate gland enlarges out of control, it could lead to prostate cancer. Cinnamomum zeylanicum (CZ) is a flavouring plant that is used as spice in foods. Prostate cancer is one of the deadliest malignancies diagnosed in men. It is the third largest source of cancer-related mortalities across the globe. The anti-prostate properties of Cinnamomum zeylanicum   were studied by molecular docking method. The chemical constituents of the plant were extracted in chloroform, Absorption, distribution, metabolism, elimination and toxicity (ADMET) Screening were done to predict the drug-like properties, pharmacokinetics, and pharmacodynamics parameters of the identified compounds. Molecular docking analysis was used to identify the compound with the lowest binding energy using methyltrienolone as the control drug. Density functional theory was used to identify the relationship between the structures of the compounds and their chemical reactivity. the ADMET result showed that two of the compounds were carcinogens while twenty-nine of them are safe for human consumption. Copaene gave the lowest binding energy. The DFT results revealed that the compounds showed low energy gap between the LUMO and HOMO energies making the molecules reactive towards the drug target. The results showed that compounds contained in Cinnamomum zeylanicum are good drug lead candidates for prostate cancer inhibition.