Medicinal Chemistry Research

, Volume 22, Issue 12, pp 6002–6009 | Cite as

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

Original Research
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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.

Keywords

Human African trypnosomiasis WHO QSAR Hydrophobicity 1,4-Benzodiazepine-2-ones 
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Notes

Acknowledgments

All the author gratefully acknowledge V-life sciences for providing there valuable software for such study. One of the author Sourabh Jain wishes to thanks AICTE New Delhi for providing post Graduate scholarship during the period. We also acknowledge Dr. N·S. Hari Narayana Moorthy, Professor, Department of Chemistry & Biochemistry, Faculty of Sciences, University of Porto, 687, Rua de Campo Alegre, Porto-4169-007, Portugal for providing their support in editing and proofreading of this article.

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Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  1. 1.B.N. College of PharmacyUdaipurIndia
  2. 2.School of Pharmaceutical SciencesRajiv Gandhi Technological UniversityBhopalIndia

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