Synthesis, physico‐chemical characterization and theoretical exploration of some 2,4,5‐triaryl imidazole derivatives

Abstract

A series of six 2, 4, 5‐triarylimidazole (IM‐1 to IM‐6) have been prepared by the multi‐component condensation reaction involving benzil, substituted salicylaldehyde and NH4OAc under solvent free condition by using unconventional CuB4O7 catalyst. The compounds were characterized using various analytical and spectroscopic techniques. Furthermore, DFT studies such as optimization of gas phase structure, HOMO‐LUMO energies, Molecular electrostatic potential, NLO properties of these compounds have been investigated. In‐silico molecular docking study of 2, 4, 5‐triarylimidazole derivatives (IM‐1 to IM‐6) have been carried out to ascertain the inhibitory potential of these molecules against a diabetic protein (PDB ID 1IR3). The study showed that the these compounds have remarkable inhibitory potential against the protein 1IR3 with binding energy (ΔG) values for the compounds (IM‐1 to IM‐6) −8.7, −8.4, −8.8, −8.0, −8.9 and −7.8 kcal/mol respectively. In addition, the pharmacokinetic properties (ADMET) of the compounds (IM‐1 to IM‐6) have also been studied.

Identification of Novel Peptides in Distillers’ Grains as Antioxidants, α-Glucosidase Inhibitors, and Insulin Sensitizers: In Silico and In Vitro Evaluation

“…The 3D structures of ABTS (Code: 5360881) and DPPH (Code: 2735032) were obtained from PubChem (https: //pubchem.ncbi.nlm.nih.gov/ (accessed on 16 November 2023)). The phosphorylated insulin receptor tyrosine kinase protein (PIRTK protein) and peroxisome proliferatoractivated receptor γ (PPARγ) were important targets involved in the insulin signaling pathway [26,27]. The 3D structures of the PIRTK protein (PDB Code: 1IR3) and PPARγ (PDB Code: 2PRG) were obtained from the RCSB PDB database.…”

“…The 3D structures of the PIRTK protein (PDB Code: 1IR3) and PPARγ (PDB Code: 2PRG) were obtained from the RCSB PDB database. The grid boxes and center of 1IR3 were 80 × 80 × 80 Å and −24.099, 39.015, 11.431 (X, Y, Z) [26]. The grid boxes of 2PRG had 80 × 80 × 80 Å and grid centers of 50.140, −38.202, and 19.559 (X, Y, Z) [27].…”

Synthesis, photophysics and two-photon absorption of imidazole-centred tripodal chromophores

“…Imidazole-centred tripodal molecules have found various applications as pharmacophores, 36 charge-transfer (CT) chromophores, 37 fluorophores, [38][39][40][41][42] molecular sensors capable of detecting various analytes such as F À , BF 4 À /ClO 4 À , Hg 2+ , Zn 2+ , cysteine or picric acid, [43][44][45][46][47][48][49][50][51] viscosity probes, 52 pH probes, 53,54 luminescent solar concentrators (LSCs), 55 emitters for organic light-emitting diodes (OLEDs) [56][57][58][59] and robust heterocycles for dye-sensitised solar cells (DSSCs). [60][61][62] Besides interesting linear optical properties, imidazole push-pull molecules have also been investigated for their nonlinear optical (NLO) activity.…”