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2D QSAR Analysis of 3�¢����, 4�¢����, 5�¢����- Trimethoxychalcone analogues as inhibitors of nitric oxide production and tumor cell proliferation | Abstract
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Journal of Computational Methods in Molecular Design

Abstract

2D QSAR Analysis of 3�¢����, 4�¢����, 5�¢����- Trimethoxychalcone analogues as inhibitors of nitric oxide production and tumor cell proliferation

Author(s): Steffi I. Gonsalves and A. R. Shaikh

Two dimensional quantitative structure activity relationship (2D QSAR) studies by means of multiple linear regression (MLR) method was performed on a series of 3’, 4’, 5’-trimethoxychalcone analogues as anti inflammatory and antitumor agents using software QSARpro (VLifeScience). This study was performed with 23 compounds (data set) using random and manual data selection methods for the division of the data into training and test set. MLR methodology with stepwise (SW) forward-backward variable selection method was used for building the QSAR models. Statistically significant QSAR models were developed. Among them most significant models has squared correlation coefficient (r2), cross validated correlation coefficient (q2) and predictive correlation coefficient (pred_r2) for Anti inflammatory activity ( 0.9751, 0.7518, 0.4496), antitumor Hep G2 activity (0.7737, 0.5955, 0.5270), and antitumor Colon 205 activity (0.9067, 0.7759, 0.2928) respectively. The first QSAR model indicates that the descriptors Quadrupole 2 [signifies magnitude of second tensor of quadrupole moments]; SK Most Hydrophobic Hydrophilic Distance [signifies distance between most hydrophobic and hydrophilic point on the vdW surface (By Kellog Method using Slogp)], XK Most Hydrophobic Hydrophilic Distance [signifies distance between most hydrophobic and hydrophilic point on the vdW surface (By Kellog Method using Xlogp)] , T_O_O_5 [count of number of oxygen atoms (single double or triple bonded) separated from any other oxygen atom (single double or triple bonded) by 5 bonds in a molecule], T_N_O_5 [ count of number of nitrogen atoms (single double or triple bonded)] contributing to anti inflammatory activity. Similar inferences were drawn for the other activities also.