QSAR studies of novel 1-(4-methoxyphenethyl)-1H-benzimidazole-5-carboxylic acid derivatives and their precursors as antileukaemic agents

In an attempt to find a potent inhibitor of antileukaemic activity, we performed two-dimensional quantitative structure–activity relationship studies. The QSAR models of the 1-(4-methoxyphenethyl)-1H-benzimidazole derivatives were developed by means of utilizing simulated annealing for the purpose of identifying an effective inhibitor. In the present study, the best 2D QSAR model developed had a cross-validated value of (q2) = 0.7584 and a coefficient of determination of (r2) = 0.8477 with partial least squares analysis. The models also suggest that the inclusion of fluorine, chlorine, methyl, and nitro substituents would enhance the antileukaemic activity. The resulting descriptors produced by the QSAR models were used to identify the physico-chemical features relevant to antileukaemic agents.