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Online Journal of Bioinformatics ©
Volume 16 (3): 263-285, 2015.
3D QSAR, CoMFA and CoMSIA In silico docking of natural flavonoid cancer inhibitors.
Shravan Kumar Gunda
Bio-Informatics Division, Osmania University, Hyderabad, Telangana State, India.
Kumar Gunda S., 3D QSAR, CoMFA and CoMSIA In silico docking of natural flavonoid cancer inhibitors, Onl J Bioinform., 16 (3): 263-285, 2015. Natural flavonoid derivatives are considered possible anticancer agents. CoMFA and CoMSIA, 3D-QSAR techniques, were applied to a set of 114 natural flavonoids as kinase inhibitors. The best CoMFA model yielded cross-validated q2 - 0.857 and non-cross-validated r2 - 0.965. The derived model indicated the importance of steric (43.3%) as well as electrostatic (56.7%) contributions. For CoMSIA studies, different combinations of the fields were tested. The best CoMSIA model gave q2 - 0.714 and r2 - 0.940. This model showed that steric (12.3%), electrostatic (36.7%), hydrophobic (17.2%) hydrogen bond donor (16.6%) and hydrogen bond acceptor (17.2%) properties played major roles in kinase inhibition. FlexX were employed to dock the inhibitors into the active site of the Kinase protein B/AKT and these docking studies revealed the vital interactions and binding conformation of the inhibitors.
Key words: Natural Flavonoids; CoMFA; CoMSIA; FlexX docking; Cancer.