Embelin as ATM kinase, Checkpoint Kinase-2 modulator: An In silico analysis
N Prashanth, Sandeep Kumar Jain R, P Meghana, Pooja S Rajaput, C Inchara Moodbagil and *H M Kumaraswamy
Laboratory of Experimental Medicine, Department of Biotechnology, Kuvempu University, Shankaraghatta - 577 451 {India} *Corresponding Author Address: Dr. Kumaraswamy H M, Department of Biotechnology, Kuvempu University, Shankaraghatta - 577 451 {India} E-mail: drhmklab@gmail.com
ABSTRACT
Abstract Embelin is a natural benzoquinone from Embelia ribes Burm., is an Ayurvedic medicine for various therapeutic applications. Embelin is the effective against various type of cancer. Embelin can upregulate checkpoint kinase-2 {Chk2} a key factor involved in the cancer metabolism and it enhance chemosensitizing effects in cancer treatment. In the present study, in silico analysis is used to assess the potentiality of embelin as ATM {Ataxia telangiectasia mutated} kinase inhibitors. Structures of embelin retrieved from Pubchem. Preliminary screening of compounds was done in accordance with Lipinski’s rule of five. A docking simulation was carried out using a predictive docking tool Autodock Vina to obtain model structures of ATM kinase and Checkpoint Kinase2 embelin complex. The binding energies of embelin with ATM kinase was found to be -7.0 Kcal/mol with 2 hydrogen bonds, and binding affinity of embelin with Chk2 kinase protein was found to be -13.6 Kcal/ mol with 2 hydrogen bonds.