Abstract

INTERACTION OF MARINE SPONGE COMPOUND (FASCAPLYSIN) WITH SELECTED CANCER TARGET PROTEINS BY IN SILICO MOLECULAR DOCKING STUDIES

Sethuraman Naveenkumar, Ramachandran Vijayan, Natesan Manoharan*

ABSTRACT

Hepatocellular carcinoma (HCC) is regarded as one among the deadliest cancers in the world. In particular, aflatoxin induced hepatocellular carcinoma is alarmingly on rise due to food contamination. However, several drugs and synthetic compound are reported to inhibit HCC in humans. Fascaplysin is a marine sponge derived compound has been increasingly considered and proved as a potential inhibitor of CDK2/CDK4 dependent kinase. In the present study, an attempt has been made to develop new drugs against aflatoxin induced HCC. Therefore, we have docked with cancer inducing five proteins into fascaplysin. Based on our results, among the five proteins, the best docking score of ProstaglandinH2 synthase is 53.13, Crystal structure of human cytochrome P450 3A4 is 51.36 and Crystal Structure of Human Microsomal P450 1A2 is 46.98. This binding allowed us to predict that this fascaplysin might be capable of inhibiting the aflatoxin induced hepatocellular carcinoma. Hydrogen bonding, electrostatic and Vanderwaals stabilizes the fascaplysin and target protein interactions as predicted by Discover Studio. Therefore, based on the molecular docking results it is evident that fascaplysin is a potential inhibitor and act as a candidate against aflatoxin induced hepatocellular carcinoma. Further, this present study will help to investigate in vitro and in vivo.

Keywords: Molecular Docking, Marine Sponge, Fascaplysin, Aflatoxin B1, Hepatocellular Carcinoma.