Docking of Three Oral Carcinoma Targets with Reserpine

Abstract

Reserpine is a drug that is used for the treatment of high blood pressure and  for relief of psychotic symptoms. Reserpine is also known for its contribution in suppression of cancer cells. In this study, we are concerned about three oral carcinoma targets, namely, Caspar 3, Bcl-2 and p53. Two softwares were used for docking. ACD/ChemSketch is an advanced chemical drawing tool and contains tools for 2D structure cleaning, 3D optimization and viewing. GOLD is a program for calculating the docking modes of small molecules in protein binding sites and is provided as part of the GOLD Suite, a package of programs for structure visualisation and manipulation (Hermes), for protein-ligand docking (GOLD) and for post-processing (GoldMine) and visualisation of docking. Results show that Reserpine inhibits BCL-2 with the highest GOLD score of 68.4 when compared to the other targets. Hydrogen bond was high in reserpine-BCL-2 complex and was given the high gold score when compared with the other two targets. Docking is just the preliminary phase for any in vitro study. Since docking is high in reserpine with bcl-2, In-vitro study can be carried out and further binding capacity can be studied.