Authors: Shravan Kumar Gunda; Sofia Florence Kongaleti; Mahmood Shaik
Addresses: Bioinformatics Division, Osmania University, Hyderabad 500007, Telangana State, India ' Bioinformatics Division, Osmania University, Hyderabad 500007, Telangana State, India ' Bioinformatics Division, Osmania University, Hyderabad 500007, Telangana State, India
Abstract: Natural flavonoid derivatives against cancer for selective KB cell lines (oral human epidermoid carcinoma) are analysed to determine the relationship between biological activities and structural properties of these molecules. Molecular alignment was performed for 88 natural flavonoid derivatives; out of these 88 molecules, 69 molecules were taken into training set and rest of the 19 molecules were used in test set prediction. We describe our elucidation of their structure activity relation (SAR) using three-dimensional quantitative structure activity relationship (3D-QSAR) models. A predictive comparative molecular field analysis (CoMFA) model of q² = 0.888 and r² = 0.940 was obtained and a comparative molecular similarity indices analysis (CoMSIA) model q² = 0.778 and r² = 0.971 was used to describe the non-linearly combined affinity of each functional group in the inhibitors. The contour maps obtained from 3D-QSAR studies were evaluated for the activity trends of the molecules analysed.
Keywords: natural flavonoids; KB cell lines; 3D-QSAR; quantitative structure activity relationship; CoMFA; comparative molecular field analysis; CoMSIA; comparative molecular similarity indices analysis; FlexX docking; oral human epidermoid carcinoma; cancer cell inhibitors; molecular alignment.
International Journal of Computational Biology and Drug Design, 2015 Vol.8 No.1, pp.19 - 39
Received: 31 Jan 2014
Accepted: 09 Nov 2014
Published online: 07 Apr 2015 *