Design and synthesis of coumarin-triazole hybrids: biocompatible anti-diabetic agents, molecular docking and ADME screening.

The current study demonstrates the synthesis of coumarin-triazole hybrids () in four steps starting from substituted salicylaldehyde (), and diethyl malonate . The spectroscopic studies provide the structure proofs of the new compounds, and the molecular structure of an intermediate by crystallographic studies. The crystal structure analysis revealed the C-H...O, C-H... π, C-O...π and π...π molecular interactions. Further, the intermolecular interactions were quantified using Hirshfeld surface analysis and the DFT method B3LYP functional with 6-311++ G (d,p) basis set was employed to optimize the molecular geometry. The synthesized new coumarin-triazole hybrids, () were screened for their α-amylase inhibitory potentials, and the results suggest that amongst the series, compounds , and show the promising inhibition of the enzyme, and might act as lead molecules for anti-diabetic activities. To understand the mode of action molecular docking and ADME screening were performed.