In silico identification of potential inhibitors from rumex vesicarius against DPP4 of diabetes mellitus

Abstract

Given the global epidemic of type-2 diabetes mellitus (T2DM) infection and the lack of suitable therapeutic options for diabetics, only a few medications have been licensed for the treatment of infected patients. Newer anti-diabetic medications with innovative mechanisms of action, as well as ways to reduce attrition in the early stages of drug development, are urgently needed. Rumex vesicarius was tested for antibacterial and antioxidant properties. Hence far, no in silico anti-diabetic study has been published against DPP4, so the goal of this paper is to report on the in silico docking of phytochemicals found in this plant against the target DPP4. On a series of known Rumex vesicaris compounds, in silico anti-T2DM lead prioritization was done. Using Autodock 4, the docking of DPP4 with 12 phytochemical compounds was done. Twelve compounds (Apigenin, Chrysophanol, Emodin, Physcion, Catechin, Epicatechin, Luteolin, quercetin, Rhein, tetramethylene sulfone, alloaromadendrene, and cis-Limonene oxide) were docked into DPP4 in the present study, and one compound, Chrysophanol, showed a high binding score (-8.99 PHE:559 may have a crucial function in the binding of these compounds.