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Ligand-based in silico 3D-QSAR study of PPAR-γ agonists

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Abstract

The peroxisome proliferator-activated receptor gamma (PPAR-γ) is member of a large family of ligand-activated nuclear transcription factors. The first compounds reported as high-affinity PPAR-γ agonists were a class of antidiabetic agents known as thiazolidinediones or “glitazones”. Quantitative structure activity relationship (QSAR) analyses used to understand the structural factors responsible for PPAR-γ agonistic activity of some thiazolidinedione derivatives. Several pharmacophore-based models indicated the importance of steric, hydrophobic, and hydrogen bond acceptor groups to agonistic activity. The 3D-QSAR analysis was carried out by PHASE program and a statistically reliable model with good predictive power (r 2 = 0.9702, q 2 = 0.8216) was achieved. The 3D-QSAR plots illustrated insights into the structure activity relationship of these compounds which may helps in the design and development of potent thiazolidinedione derivatives as antidiabetic agents.

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Acknowledgments

LVS gratefully acknowledge Department of Science and Technology, Govt. of India for awarding Young Scientist Fellowship (SR/FT/LS-161/2008). Authors like to acknowledge Principal of the institute for providing facilities to carryout the work. Authors would also like to thank Mr. R. R. Patil for their suggestion during the study.

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Authors and Affiliations

  1. Drug Design and Development, R. C. Patel College of Pharmacy, Shirpur District, Dhule, 425405, Maharashtra, India

    Lalit Vijay Sonawane

  2. Department of Pharmaceutical Chemistry, R. C. Patel College of Pharmacy, Shirpur District, Dhule, 425405, Maharashtra, India

    Sanjaykumar Baburao Bari

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  1. Lalit Vijay Sonawane
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Correspondence to Lalit Vijay Sonawane.

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Sonawane, L.V., Bari, S.B. Ligand-based in silico 3D-QSAR study of PPAR-γ agonists. Med Chem Res 20, 1005–1014 (2011). https://doi.org/10.1007/s00044-010-9428-9

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