Synthesis of novel 1,2,3 triazole derivatives and assessment of their potential cholinesterases, glutathione S-transferase enzymes inhibitory properties: An in vitro and in silico study.

In this study, new 1,2,3-triazole derivatives containing chalcone core (1-7) were synthesized. Obtained compounds were characterized by IR, H NMR, C NMR, and mass studies. Characterized compounds (1-7) inhibitory effects were tested against the glutathione S-transferase (GST), acetylcholinesterase (AChE), and Butyrylcholinesterase (BChE). Their K values were in the range of 5.88-11.13 µM on AChE, 5.08-15.12 µM on BChE, and 9.82-13.22 µM on GST. Remarkable inhibitory effects were obtained against three tested metabolic enzymes. Also, binding scores of the best-inhibitors against AChE, BChE, and GST enzymes were detected as -9.969 kcal/mol, -10.672 kcal/mol, and -8.832 kcal/mol, respectively. Isoindoline-1,3-dione and benzothiophene moieties played a critical role in the inhibition of AChE and BChE enzymes, respectively. Phenylene and triazole moieties had the most important interactions for inhibition of the GST enzyme. Therefore, in vivo and in silico results indicated that these compounds can be considered in drug design processes for the treatment of some diseases including Alzheimer's disease (AD), leukemia, and some type of cancer.