Identification and optimisation of novel selective inhibitors against human regulator of G protein signalling 2 (RGS2) protein for type 2 diabetes mellitus: an in silico approach
by Goverdhan Lanka; Revanth Bathula; Mahendar Dasari; Manan Bhargavi; Sarita Rajender Potlapally
International Journal of Computational Biology and Drug Design (IJCBDD), Vol. 14, No. 3, 2021

Abstract: Regulator of G protein signalling 2 (RGS2) protein negatively modulates GPCR signalling pathway causing type 2 diabetes and treated as drug target for the new lead identification. Since RGS2 lacks its experimental structure, the 3D structure of RGS2 protein was built by homology modelling to perform docking studies. The active site of RGS2 protein was identified and virtual screening was carried out by GLIDE docking for the hit identification. Initially, 14 hits were identified, and these hits were further optimised by AutoDock, Prime MM/GBSA, and percent human oral absorption. The druglikeness of newly identified leads was assessed through absorption, distribution, metabolism, excretion (ADME) properties. The comparative binding affinity study of current drugs of diabetes to that of newly identified leads was carried out to justify the potency of new leads against RGS2 protein. Thus, the results of the present study may afford insights into the identification of new chemical entities as potential type 2 diabetes mellitus drug candidates.

Online publication date: Fri, 20-Aug-2021

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