Investigation of potential inhibition effects of some newly synthesized triazol compounds on urease activity through kinetics and molecular docking studies

In this study, the inhibition potentials of certain triazole compounds on the urease enzyme having clinical and industrial importance have been studied and related research efforts was also supported by TUBITAK (Project Number: 114Z711). Firstly, optimum reaction conditions were determined for the commercially purchased enzyme and then, kinetic studies were performed to identify whether organic molecules trigger inhibition on urease enzyme and IC50 values. Later, the inhibition type and Ki value for urease enzyme were determined in the presence of the most effective inhibitor. Finally, the interaction of urease enzyme and organic molecules and their binding energies at active site were investigated through the software such as Gaussian, Autodock vina, and PyMOL. Based on experimental results, it has been observed that urease is efficiently inhibited by some organic molecules examined. IC50 value, inhibition type, and Ki value of the B20 compound for urease inhibition were determined to be 420 µM, noncompetitive and 254.6 µM, respectively. On the other hand, the data from molecular docking studies revealed that B16 compound was as the most potent interacting molecule with the lowest binding energies.