Exploring Structural Requirements For PPAR Modulation Of Benzoyl 2-Methyl Indoles Using Physico-Chemical Parameters
نویسنده
چکیده
Peroxisome proliferator-activated receptor gamma (PPAR) has been the focus of intense research, as ligands for this receptor have emerged as potent insulin sensitizers used in the treatment of type 2 diabetes mellitus (T2DM). A series of benzoyl 2-methyl indoles was subjected to quantitative structureactivity relationship (QSAR) analysis. The studies showed that the electronic properties, energy of lowest unoccupied molecular orbital (ELUMO) and dipole moment (DPL), and principal moment of inertia-Z component (PMI-Z) of the molecule can be explored to design potent PPAR modulators. LUMO, which is indicative of π-bonding interaction of species crucial for the electrophilicity of the molecules, suggested that molecules are able to interact with electron-rich area at the receptor site. DPL is related to the molecular charge distribution in Z-component and can be altered through the incorporation of electronegative group. The QSAR study provides important structural insights in designing of potent PPAR modulators.
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