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Articles

Vol. 2 No. 3 (2011): July – September 2011

Molecular Modeling Studies of β-aminoacyl containing Homopiperazine derivatives as DPP4 Inhibitors

DOI
https://doi.org/10.37285/ijddd.2.3.4
Submitted
December 9, 2024
Published
2024-12-09

Abstract

Dipeptidyl peptidase IV (DPP4) is a promising target for developing novel anti-diabetic and anti-obesity drugs. Pharmacophore based three dimensional quantitative structure activity relationship studies (3D-QSAR) and molecular docking were performed on a series of 56 β-aminoacyl-containing homopiperazine derivatives of DPP4 inhibitors to find out the structural relationship with the activity. The best predictive 3D-QSAR model with pharmacophore based alignment resulted in R2 (training set) value of 0.9407, Q2 (internal test set) value of 0.9053, Pearson-R value of 0.9517 and root mean square error (RMSE) 0.2838. The information rendered by pharmacophore based 3D-QSAR models and docking studies may afford valuable clues to optimize the lead and design of potent, selective inhibitors.

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