2D-quantitative structure property relationship study of N-(aryl)-2-thiophene-2-ylacetamide derivatives as antitubercular agents

Abstract

A series of N-(aryl)-2-thiophene-2-ylacetamide derivatives reported to possess antitubercular activity, have been taken for quantitative structure property relationship (QSPR) study. Quantitative structure property relationship of the series was studied between descriptors representing the molecular structures and partition coefficient by the stepwise linear regression analysis using OpenStat software version 7.07.09 and results were cross validated by Valstat software for its significance. The statistically significant relationships obtained are as follows: -log P =0.689 (± 0.111) RsHa - 0.533 (± 0.231) Rsf - 2.3983. n = 21, r = 0.801, r2 = 0.641155, var. = 0.0853691, s = 0.29218, SE = 0.292, F = 16.0805, q2 = 0.510649, r2bs = 0.660584, SPRESS = 0.341199, SDEP = 0.315889. The result reveals that the hydrogen acceptor group substitutions on phenyl ring have favorable effect while field effects of substituents have detrimental effect on the partition coefficient of the molecule.