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Abstract

Comparative molecular field analysis of benzothiazepine derivatives: Mitochondrial sodium calcium exchange inhibitors as antidiabetic agents

Author(s): AS Dasoondi1, V Singh1, SR Voleti2, Meena Tiwari1
1Computer Aided Drug Design Group, Department of Pharmacy, S. G. S. I. T. S, 23-Park Road, Indore-452 003, India 2Molecular Modeling Laboratory, NDDR, Ranbaxy Research Laboratories, Plot No. 20, Sector-18, Udyog Vihar Industrial Area, Gurgaon-122 001, India

Correspondence Address:
Meena Tiwari Computer Aided Drug Design Group, Department of Pharmacy, S. G. S. I. T. S, 23-Park Road, Indore-452 003 India E-mail: [email protected]


Mitochondrial sodium calcium exchange inhibitors are novel agents in the treatment of type-II diabetes due to their glucose dependent efficacy. While the compounds of this class are expected to correct hyperglycemia, they do not lower basal blood glucose level, thus avoiding the serious consequences of hypoglycemia. The 3DQSAR analysis of benzothiazepines and their derivatives as mitochondrial sodium calcium exchange inhibitors was performed by comparative molecular field analysis to determine the structural factors required for the activity of these compounds. After performing a leave one out cross validation study, satisfactory results were obtained, with cross-validated q 2 and conventional r 2 values of 0.711 and 0.970, respectively. The results provided the tools for predicting the affinity of the related compounds, and guidance for the designing and synthesis of novel and potent mitochondrial sodium calcium exchange inhibitors as antidiabetic agents.

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