Mishra Ganesh Prasad, Sharma Rajesh
School of Pharmacy, Devi Ahilya Vishwavidyalaya, Takshshila Campus, Khandwa Road, Indore, M.P., 452 001, India.
Interdiscip Sci. 2016 Sep;8(3):220-8. doi: 10.1007/s12539-015-0126-7. Epub 2015 Sep 15.
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.
过氧化物酶体增殖物激活受体γ（PPARγ）已成为旨在治疗高血糖的药物的一个有吸引力的分子靶点。我们研究的目的是确定有效PPARγ激动活性所需的分子描述符和必需氨基酸残基。在这项工作中，我们在所有分子对接模拟中使用了Molegro Virtual Docker程序。在一组15个具有晶体结构的PPARγ-化合物复合物上验证了受体-化合物对接的准确性。对接结果的可靠性是可以接受的，均方根偏差值良好（<2 Å）。揭示了对接计算得出的不同数据与实验数据之间的显著相关性。我们的结果有助于鉴定具有成为抗高血糖药物潜力的化合物。
