Structure Based Virtual Screening Studies to Identify Novel Potential Compounds for GPR142 and Their Relative Dynamic Analysis for Study of Type 2 Diabetes

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ID: 32108
2018
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Ranked #209 of 234 articles by views in Frontiers in chemistry

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Abstract
GPR142 (G protein receptor 142) is a novel orphan GPCR (G protein coupled receptor) belonging to “Class A” of GPCR family and expressed in β cells of pancreas. In this study, we reported the structure based virtual screening to identify the hit compounds which can be developed as leads for potential agonists. The results were validated through induced fit docking, pharmacophore modeling, and system biology approaches. Since, there is no solved crystal structure of GPR142, we attempted to predict the 3D structure followed by validation and then identification of active site using threading and ab initio methods. Also, structure based virtual screening was performed against a total of 1171519 compounds from different libraries and only top 20 best hit compounds were screened and analyzed. Moreover, the biochemical pathway of GPR142 complex with screened compound2 was also designed and compared with experimental data. Interestingly, compound2 showed an increase in insulin production via Gq mediated signaling pathway suggesting the possible role of novel GPR142 agonists in therapy against type 2 diabetes.
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kaushik2018structurefrontiers Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Kaushik, Aman C.;Kaushik, Aman C.;Kumar, Sanjay;Wei, Dong Q.;Sahi, Shakti;
Journal Frontiers in chemistry
Year 2018
DOI
DOI not found
URL
http://journal.frontiersin.org/article/10.3389/fchem.2018.00023/full
Keywords Keywords not found

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