IN SILICO BASED VIRTUAL SCREENING FOR BIOACTIVE PPAR-γ AGONISTS

The predominance of multifactorial diseases has become an epidemic in the tropical and sub-tropical areas all over the world. According to the reports of the World Health Organization (WHO), around 250 million people are currently living with diabetes and this number is expected to be more than 366 million by 2030. Although, there are a number of naturally occurring and synthetic agents (glitazones) that activate PPARγ, the identity of the true natural ligand of this receptor is still unknown; this may be the reason for their lethal side effects. In silico virtual screening has presently become an integral part of contemporary drug research. A variety of computational tools are being developed and refined to effectively employ fast screening methods to yield potent hits. In recent past, an explosive growth in the successful applications employing a wide range of methods, such as molecular docking, pharmacophore modelling, etc. Efforts are also being made to employ the drug likeliness of a given compound. Hence in the present investigation, it was hypothesized worthwhile to discover a new prototype of molecule to facilitate our search for novel PPARγ agonists by using computer aided molecular docking studies. In conclusion, we could identify the potential ligands 4, 16 and 22 with predicted PPPAγ ligand binding domain agonistic activity equal to 0.1 μg/mL. Keywords: Diabetes mellitus (DM), PPARγ, In silico, Virtual screening