Srinivasulu Boya1, Srinivasulu Cheemanapalli1, Madhusudana Pulaganti1, Anuradha CM2, Chitta Suresh Kumar1*
Department of Biochemistry, BIF, Sri Krishnadevaraya University, Anantapuramu-515003.
Department of Biotechnology, Sri Krishnadevaraya University, Anantapuramu-515003.
Cell death is a normal facet of human physiology, ensuring tissue homeostasis by offsetting cell production with cell demise. Neoplasm arises in part because of defects in physiological cell death mechanisms, contributing to pathological cell expansion.Caspase-3 is frequently activated protein in cell death (Apoptosis/Programmed Cell Death) mechanism which is activated by defective cell proliferation. Our goal is to manipulate apoptotic pathway for selectively destroy cancer cells by using bioactive compounds having natural product origin and thus it may improve clinical outcomes. The current study focused on use of computational tools to find bound conformations of ligand to a larger receptor of caspase-3 with a known structure inducing apoptosis in Cancer prevention. Also we depict the side chain amino acids bond strength involved in ligand binding with caspase-3. The docking result says the quercetin is the best interacting molecule with Caspase-3 protein. It shows one best interaction with Tyr197 (A-chain) by bond energies are negetive. We provide the docking algorithmic perspectives for therapeutic target identification and highlight a number of algorithmic advances which have gotten relatively little attention so far with the hope of strengthening the ties between these two research communities. This information is useful for further studies to discover effective drugs without side effects and low cost to cure cancer suffering patients.
Keywords: Cancer, Apoptosis, Caspase-3, CASTp, Auto Dock4.0.