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Design and prediction of favorable substitution site in trifluorophenyl-substituted homopiperazine, pyrazoline, triazepane derivatives as dipeptidyl peptidase IV Inhibitors: HQSAR and docking studies

  • M. C. SharmaEmail author
  • S. JainEmail author
Original Article
  • 6 Downloads

Abstract

In this study, hologram quantitative structure–activity relationship (HQSAR) and molecular docking studies were performed on a dataset of 108 trifluorophenyl homopiperazine, pyrazoline, and triazepane derivatives as dipeptidyl peptidase IV inhibitors. HQSAR model was obtained using atoms, connection, donor, and acceptor as fragment distinction parameters with fragment size (4–7) using components (q2 = 0.738, r2 = 0.962). Molecular docking study was performed to identify novel potent inhibitors and the important amino acid residues, which formed an interaction with compound 105, were Ser-631, His-741, Tyr-663, Glu-204, Arg-123 and Ala-655 with receptor. These models were used to design new compounds for homopiperazine, pyrazoline, triazepane analogs and the results obtained from this study could be useful for further investigations.

Keywords

HQSAR Fragment size Docking Homopiperazine Pyrazoline Triazepane DPP-IV inhibitors 

Notes

Acknowledgements

The authors are thankful to the Head, School of Pharmacy, Devi Ahilya Vishwavidyalaya, Indore for providing facilities.

Compliance with ethical standards

Conflict of interest

There are no conflicts of interest.

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Copyright information

© Springer-Verlag GmbH Austria, part of Springer Nature 2019

Authors and Affiliations

  1. 1.School of PharmacyDevi Ahilya VishwavidyalayaIndoreIndia

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