Structure-based computational analysis of jamun (Syzygium cumini) seed phytochemicals targeting the type 2 diabetes-associated human dipeptidyl peptidase 4 (DPP4) protein

Abstract

Type 2 Diabetes Mellitus (T2DM) is a metabolic chronic illness that imposes a health challenge, worldwide. Although there are conventional antidiabetic drugs available, there are still increasing demands of safer and cheaper drugs. Syzygium cumini (jamun) is a traditional medicinal plant that contains numerous bioactive phytochemicals that can be utilised towards diabetes control in terms of therapeutic potential. In silico drug discovery method was adopted in this work to screen some of the phytochemicals in S. cumini seeds against the target protein dipeptidyl peptidase 4 (DPP4), which is suspected to regulate glucose metabolism. The binding affinities and interaction patterns were determined by molecular docking and the ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) of compounds was analyzed to determine pharmacokinetics and safety profile of the compounds. The binding affinities of three compounds quercetin, ellagic acid and ?-sitosterol were found in a good range and the ADMET profile of these compounds was suggesting that these compounds may be used as potential hits to anti-diabetic drug discovery. In vitro and in vivo studies are needed to confirm these findings further.