MAIN


1996-2019. All Rights Reserved. Online Journal of Bioinformatics . You may not store these pages in any form except for your own personal use. All other usage or distribution is illegal under international copyright treaties. Permission to use any of these pages in any other way besides the  before mentioned must be gained in writing from the publisher. This article is exclusively copyrighted in its entirety to OJB publications. This article may be copied once but may not be, reproduced or  re-transmitted without the express permission of the editors. This journal satisfies the refereeing requirements (DEST) for the Higher Education Research Data Collection (Australia). Linking: To link to this page or any pages linking to this page you must link directly to this page only here rather than put up your own page.


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.


MAIN

 

FULL-TEXT (SUBSCRIBERS OR PURCHASE TITLE $25USD)