THEORETICAL ELECTRONIC PROPERTIES, ADMET PREDICTION, and MOLECULAR DOCKING STUDIES of SOME IMIDAZOLE DERIVATIVES

Abstract

Imidazole is a significant component of heterocyclic compounds and is employed in a wide range of practices. It is recognized that different imidazole-based constructions exhibit various biological activity features. Ten imidazole derivatives prepared from phenylglyoxal monohydrate and different guanylhydrazones were designed in our previous publication. This study was focused on the structural/electronic properties of these known imidazole derivatives. The molecular geometry of the compounds was calculated using Spartan 10 software and the structure was optimized using the DFT/B3LYP method with the 6-31G** basis set ground state. Also, in silico evaluation of imidazole derivatives was carried out using UCSF Chimera and AutoDock Vina software. The protein used in these calculations is the crystal structure of the 3SN6, beta2 adrenergic receptor-Gs protein complex, responsible for the hormonal regulation of adenylate cyclase.

Keywords

• Imidazole
• DFT
• Molecular docking
• ADMET

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