2D-QSAR study of 1,4-benzodiazepine-2-ones as potent anti-trypanosomal agents

Abstract

2D-QSAR is one of the oldest methods of structure activity relationship analysis which provide many breakthroughs in the medicinal field. This method can provide a direct correlation between various physicochemical properties of a molecule with its structural characteristics. The correlations established by this method are based on the relative contribution of various descriptors. In the present study, this technique is utilized to develop a correlation equation between the anti-human African trypanosomiasis activity and the physicochemical parameters depicted by various descriptors utilized within the study. This series consists of 67 compounds with widespread range of activity between 0.78 and 3.13 μM. In addition, an effective correlation was obtained between SaasCE-index, Slogp, NitrogensCount, 0PathCount, Chi4pathCluster, CarbonsCount, and the biologic activity. These contributed descriptors illustrate that various physicochemical properties of the molecules responsible for the activities. The model suggests that the hydrophobicity has positive impact on the activity, while the presence of electronegative atom especially nitrogen and flexibility of the molecules also provide favorable effect on the activity.