<i>In Silico</i> Investigation of <i>Eleusine coracana</i> Phytocompounds as Prostate Cancer Therapeutics Targeting Heat Shock Protein 90 Alpha Family Protein

The major cause of death among men comes from prostate cancer which contributes a significant portion to the rate of mortality. The therapeutics including surgery, radiation, and chemotherapy, are often effective but can have an adverse side effect on the patient’s body. Numerous medicinal plants are available that contain therapeutic values to combat against cancer. The compounds of Eleusine coracana are known to possess numerous medicinal properties. Moreover, the plant is also known to possess promising anticancer effects. This work involved screening phytocompounds of E. coracana from the Indian medicinal plants database, IMPAAT, to investigate their ability as activators of HSP90AA1. The in silico tools, such as PASS Online server and pkCSM software were used to anticipate the anticancerous activity and ADMET properties, respectively. Molecular docking was used to determine the binding energies and validate the interaction between ligands and HSP90AA1. All the active substances, isovitexin, vitexin, triglochinin, caffeic acid and stigmasterol, have significant binding affinity for the HSP90AA1 binding pocket and demonstrate a suitable array of drug-like characteristics. Furthermore, MD simulation confirmed the protein-ligand complex’s stability, dynamic behavior and conformational changes. Taken together, isovitexin, vitexin, triglochinin, caffeic acid and stigmasterol might be used in designing potential drug molecules in targeting prostate cancer. Nonetheless, medicinal plants hold great potential in the development of novel, less toxic therapeutic agents for prostate cancer management.