Identification of 1,2,4-triazole-bearing Bis-Schiff base hybrid scaffolds: In vitro and in silico insights to develop promising anti-urease and anti-cancer agents

The present work describes the synthetic procedure of 1,2,4-triazole derivatives (1–14) synthesized efficiently in a single step reaction. Basic skeleton confirmation was achieved through different characterization approaches, such as nuclear magnetic resonance(1HNMR and13CNMR) and high-resolution electron ionization mass spectrometry(HREI-MS). In vitro biological assessment of these scaffolds as anti-urease and anti-cancer agents was analyzed in presence of their standard compounds thiourea (IC50 = 9.30 ± 0.20 µM)and Tetrandrine (IC50 = 11.70 ± 0.10 µM), respectively. Inhibition ranges were observed for all scaffolds with IC50 = 2.10 ± 0.20–––37.40 ± 1.10 µM and IC50 = 4.10 ± 0.10–––39.90 ± 0.20 µM, respectively. Among the screened, the potent behavior were shown by scaffolds 3 (IC50 = 2.10 ± 0.20 and 4.10 ± 0.10 µM), 4(IC50 = 3.20 ± 1.10 and 5.20 ± 0.20 µM), 5(IC50 = 4.20 ± 0.30 and 5.60 ± 0.10 µM), 13(IC50 = 5.80 ± 1.10 and 5.90 ± 0.10 µM)and 14(IC50 = 4.30 ± 1.20 and 6.10 ± 1.20 µM).These analogs show the excellent inhibition owing to the spellbinding reactivity of –CF3, −F, −Cl and –OH moieties, which decelerate enzyme potential via effective binding between drug molecule and enzyme. These compounds were further investigated by means of molecular docking studies which explore the binding interaction of ligand within the binding pockets of enzymes. In this regard, excellent results were found in both the activity profiles of these scaffolds. Additionally, ADMET investigations also strengthen the drug profile of the potent compounds.