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Identification of Potential PPAR γ Agonists as Hypoglycemic Agents: Molecular Docking Approach

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Abstract

Peroxisome proliferator-activated receptor gamma (PPAR γ) has become an attractive molecular target for drugs that aim to treat hyperglycemia. The object of our study is to identify the required molecular descriptor and essential amino acid residues for effective PPAR γ agonistic activity. In this work, we employed Molegro Virtual Docker program in all molecular docking simulations. Accuracy of receptor-compound docking was validated on a set of 15 PPAR γ-compound complexes for which crystallographic structures were available. The reliability of the docking results was acceptable with good root-mean-square deviation value (<2 Å). A significant correlation between different data derived from docking calculations and experimental data was revealed. Our results allowed identification of compounds with potential to become drugs against hyperglycemia.

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Acknowledgments

We are grateful to school of pharmacy, DAVV, Indore, for providing facilities for this work. We are also thankful to Dr. Rene Thomen and to Molegro ApS, Denmark, for giving us the possibility of using the trial version of MVD.

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Authors and Affiliations

  1. School of Pharmacy, Devi Ahilya Vishwavidyalaya, Takshshila Campus, Khandwa Road, Indore, M.P., 452 001, India

    Ganesh Prasad Mishra & Rajesh Sharma

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  1. Ganesh Prasad Mishra
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  2. Rajesh Sharma
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Correspondence to Rajesh Sharma.

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Mishra, G.P., Sharma, R. Identification of Potential PPAR γ Agonists as Hypoglycemic Agents: Molecular Docking Approach. Interdiscip Sci Comput Life Sci 8, 220–228 (2016). https://doi.org/10.1007/s12539-015-0126-7

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  • DOI: https://doi.org/10.1007/s12539-015-0126-7

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