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Docking of Three Oral Carcinoma Targets with Reserpine

Published online at Annals of the Romanian Society for Cell Biology.

Joshini Shanmugam, Lakshmi T.

This article highlights the use of ACD/ChemSketch to draw and optimize structures used in this study.

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.

Read the full article online at Annals of the Romanian Society for Cell Biology

Joshini Shanmugam, Lakshmi T. (2021). Docking of Three Oral Carcinoma Targets with Reserpine. Annals of the Romanian Society for Cell Biology, 25(3):2614–2621.