In Silico Analysis of Compounds Derived from Perovskia Atriplicifolia for their Antidiabetic Potential

Abstract

Background: Diabetes is a chronic endocrine associated metabolic ailment. It is chiefly characterized by hyperglycemia, which results due to deficient insulin levels caused by either obliteration of pancreatic beta cells or the incompetent sensitivity of insulin at the target tissue. Methods: In the present study, selected compounds (Abrotandiol, Abrotanone, Lariciresinol, Pinoresinol, Syringaresinol and Taxiresinol) from Perovskia atriplicifolia were evaluated for antidiabetic potentials using molecular docking simulations and computational tools. Results: All selected compounds possess moderate to strong respective activities against aldose reductase, DPP-IV, PTPB, insulin receptor and PPAR-g. Selected compounds that include Abrotandiol, Lariciresinol, Pinoresinol, Syringaresinol, Abrotanone and Taxiresinol have shown highest binding energies of ΔG = -9.3 kcal/mol, -8.9 kcal/mol, -8.9 kcal/mol, -8.8 kcal/mol, -8.8 kcal/mol and -7.6 kcal/mol respectively against PPAR-g. However, out of six compounds, Abrotanone has shown strong potential binding energy against all selected targets, i.e. ΔG = -7.8 kcal/mol with aldose reductase, ΔG = -10.3 kcal/mol with DPP-IV, ΔG = -9.3 kcal/mol with PTPB and ΔG = -8.3 kcal/mol with insulin receptors. Conclusion: The present study proposed that all selected compounds possess antidiabetic activity. However, Abrotanone has a strong antidiabetic potential. This assumption provides better insight to evaluate further these compounds for in vitro and in vivo testing against diabetes in future.