Summer Research Fellowship Programme of India's Science Academies


Heena Agarwal

Department of Botany, Gauhati University, 781014

Dr. Aditya Kumar

Assistant Proffesor, Department of Molecular Biology and Biotechnology, Tezpur University, Napaam, 784028


Molecular docking is one of the most frequently used methods in structure-based drug design. It provides useful information about drug receptor interactions and is used to predict the binding orientation of small molecule drug candidates to their protein targets. It predicts the affinity and activity of the small molecule. A docking program is designed to fit molecules in the site, often in hundreds or even thousands of conformations, their complementarity is evaluated and each molecule is ranked relative to the rest of the database. The purpose of the present study is to analyse the apoptotic/anti-cancer property of various small molecules by performing docking using Autodock 4.2.6. The mechanism by which these agents exert their anti-cancer action is reported to as apoptosis. Two major pathways leading to apoptosis exist in cells: the extrinsic pathway, which involves the activation of the death receptor family and the intrinsic pathway, which involves mitochondria. In both the pathways, an apoptotic death stimulus results in the activation of caspases, the major executioners of this process, either directly or via the activation of the mitochondrial death program. The p53 is a tumor suppressor nuclear transcription factor that is essential for the prevention of cancer development and the loss of p53 function is one of the early events in the immortalization of human cells. p53 regulates the expression of a wide variety of genes involved in apoptosis like bcl-2 protein, bax, and caspase-3. Apoptotic proteins such as p53, bax, and caspase-3 may induce the cancer cell to undergo apoptosis, a natural recovery mechanism that exists in a cell.

Keywords: Ligands, Proteins, p53, Bax, Caspase-3, Anti-cancer

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