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OJBTM
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.
ABSTRACT
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.