Sàng lọc các chất có hoạt tính ức chế enzym arginase 2 bằng phương pháp in silico

Abstract

in view that Arginase 2, as a binuclear manganese métallo enzyme that catalyzes hydrolysis of L-arginine to urea and L-omithine, consequently any increase in arginase activity certainly leads to a variety of diseases including atherosclerosis, pulmonary hypertension, erectile dysfunction, and so, inhibiting arginase is an effective way to treat these diseases,... as in silico models, namely binary QSAR, 3D-pharmacophore and molecular docking modellings were developed for the detection of novel arginase inhibitors. Docking results demonstrated the important role of hydrogen bond donor groups such as hydroxyl, amino and carboxyl group toward Asp124, His126, Asp234 inARG-1 and Asp143, His120, Asp253 in ARG-2. The 3D-pharmacophore models were created based on arginase 2 inhibitors each possessed of 2 hydrophobic centers, 2 hydrogen bond donor and one hydrogen bond receptors with the sensitivity, the specificity and prediction ability were 0.88; 0.93; 0.91, respectively. Finally, in silico models were applied to screen 295,232 structures from 4 database: ZINC, Drug bank, TCM and Natural products to indentify 6 compounds practically considerable as potential arginase 2 inhibitors.