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Trifluorophenyl-based inhibitors of dipeptidyl peptidase-IV as antidiabetic agents: 3D-QSAR COMFA, CoMSIA methodologies

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Abstract

3D-QSAR CoMFA and CoMSIA studies were performed on a set of trifluorophenyl derivatives as dipeptidyl peptidase IV inhibitors. Based on the results, predictive QSAR models were established, with cross-validated coefficient values (q 2) up to 0.879 for CoMFA. CoMSIA model developed using combination of steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor features has shown q 2 (cross-validated) 0.875. These developed models may be useful in the identification and optimization of novel scaffolds with potent dipeptidyl peptidase IV activity.

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Acknowledgements

The authors are thankful to Head, School of Pharmacy, DAVV Indore for providing necessary facilities. S. Jain thanks the All India Council for Technical Education (AICTE), New Delhi, India, for the financial support for this research.

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  1. School of Pharmacy, Devi Ahilya Vishwavidyalaya, Indore, Madhya Pradesh, 452001, India

    M. C. Sharma, S. Jain & R. Sharma

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  1. M. C. Sharma
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  2. S. Jain
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  3. R. Sharma
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Correspondence to S. Jain.

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Sharma, M.C., Jain, S. & Sharma, R. Trifluorophenyl-based inhibitors of dipeptidyl peptidase-IV as antidiabetic agents: 3D-QSAR COMFA, CoMSIA methodologies. Netw Model Anal Health Inform Bioinforma 7, 1 (2018). https://doi.org/10.1007/s13721-017-0163-8

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