The potential inhibitory role of teucrolivins against human dipeptidyl peptidase 4 protein as a promising strategy for treatment of type 2 diabetes

Abstract

Inhibition of disease-related proteins by natural inhibitors revealed its efficiency and became a promising step in drug discovery. With hundreds of advanced web servers and software, it is possible to predict potential drug-target in order to reduce laboratory cost and time. In the current study, computational simulations were performed to investigate the possible role of teucrolivins, isolated from Teucrium oliverianum plant, as natural inhibitors against DP4 protein, which is related to type 2 diabetes. The docking results revealed that teucrolivin D showed higher binding affinities compared to the native inhibitor PF2 and other teucrolivins with the minimum binding energy of -144.16. Sitagliptin, vildagliptin and omarigliptin are antidiabetic drugs for inhibition of DP4 protein. They gave minimum binding energy of -120.19, -103.1 and -104.69 respectively, and showed a lower binding affinity compared to teucrolivin D. Evaluation of ADMET confirmed the capability of teucrolivin D as an effective inhibitor against DP4.