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

Vagish, C. B. and Vivek, H. K. and Karthik Kumara and Achutha, Dileep Kumar and Lokanath, N. K. and Ajay Kumar, K. (2020) Design and synthesis of coumarin-triazole hybrids: biocompatible anti-diabetic agents, in silico molecular docking and ADME screening. Heliyon, 6 (10). ISSN 2405-8440

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Abstract

The current study demonstrates the synthesis of coumarin-triazole hybrids 8 (a-e) in four steps starting from substituted salicylaldehyde 1 (a-e), and diethyl malonate 2. The spectroscopic studies provide the structure proofs of the new compounds, and the molecular structure of an intermediate 3a 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, 8 (a–e) were screened for their α-amylase inhibitory potentials, and the results suggest that amongst the series, compounds 8c, and 8e show the promising inhibition of the enzyme, and might act as lead molecules for anti-diabetic activities. To understand the mode of action in silico molecular docking and ADME screening were performed.

Item Type:	Article
Additional Information:	cited By 0
Uncontrolled Keywords:	Organic chemistry, Theoretical chemistry, Amylase Diabetes, Hydrazides, Pechmann, X-ray diffraction In silico molecular docking
Subjects:	C Chemical Science > Chemistry
Divisions:	Yuvaraj college > Chemistry
Depositing User:	Mr Umendra uom
Date Deposited:	13 Jul 2021 05:22
Last Modified:	25 Mar 2025 04:58
URI:	http://eprints.uni-mysore.ac.in/id/eprint/15886

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