Molecular docking studies of a-mangostin with oral cancer targets ARRB1, FLNA, CALM3 and HTT.

BACKGROUND AND AIM

The genes ARRB1, FLNA, CALM3, and HTT are commonly expressed in oral cancer and have been hypothesized to be involved in the carcinogenic pathway. The present study investigates the inhibitive properties of alpha mangostin on the above gene using Autodock molecular docking tool.

MATERIALS AND METHODS

The structures of the proteins were downloaded from the protein databank with PDB IDs 3HOP, 2F3Z, IZSH and 3IO6F for the genes FLNA, CALM3, ARRB1 and HTT, respectively. Autodock was used for molecular docking of the target proteins with the ligand molecule. Results shows HTT having good inhibition features with the Alpha Mangostin followed by the CALM3, FLNA and finally ARRB1 in the decreasing order. CALM3 gene had the lowest binding energy, which easily bound with the target ligand with greater affinity towards the binding followed by ARRB1, HTT, FLNA in the increasing order of binding energy and decreasing order of binding affinity. CALM3 and HTT were promising targets for anticancer treatment using alpha mangostin. Future exploration of the interaction of alpha mangostin and these genes could delineate the role of alpha mangostin as an anticancer agent.