alexa Abstract | Comparative study to predict dipeptidyl peptidase IV inhibitory activity of ?-amino amide scaffold

Indian Journal of Pharmaceutical Sciences
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Research Paper Open Access

Abstract

Comparative study was performed on 34 β-amino amide derivatives as dipeptidyl peptidase IV inhibitors in order to determine their structural requirement to enhance the antidiabetic activities. Hologram quantitative structure activity relationships models utilized specialized fragment fingerprints (hologram length 353) which showed good predictivity with cross-validated q 2 and conventional r 2 values of 0.971 and 0.971, respectively. Models were validated and optimized by a test set of eight compounds and gave satisfactory predictive ability. Hologram quantitative structure activity relationships maps were helpful in prediction of the structural features of the ligands to account for the activity in terms of positively and negatively contributing towards activity. The information obtained from maps could be effectively use as a guiding tool for further structure modifications and synthesis of new potent antidiabetic agents.

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Author(s): S Patil R Sharma A Abhishek

Keywords

Dipeptidyl peptidase IV, fragment distinct, fragment size, hologram length, β-amino amide

 
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