Development of New Imidazole Derivatives using 3D-QSAR Modeling and Molecular Docking

Clinical investigations have evaluated the medicinal value of a variety of imidazole-containing substances for a number of disease-related conditions. The quick development of medicinal chemistry revolving around imidazoles indicates that molecules produced from imidazoles have promising and possible therapeutic uses in the treatment of terminal illnesses. In contrast to other heterocyclic rings, three carbons make up the imidazole scaffold, along with two nitrogen-ensuing electronic-rich properties that enable it to connect with a wide range of proteins, enzymes, and receptors with ease. In this work, a number of imidazole derivatives exhibiting antifungal, anticonvulsant, and anti-inflammatory properties underwent docking at the molecular level, followed by quantitative structure activity relationship (QSAR) exploration in an effort to identify the optimal physicochemical properties of putative human lanosterol 14α-demethylase inhibitors. The docking studies indicated that compounds exhibited good binding affinity with the receptor proteins of -10.4, -8.7, and -10.9 kcal/mol with 1E9X, 1EOU, and 4COX, respectively. The QSAR model highlighted the significance of steric, electrostatic, and hydrophobic features through their contours in the best-developed model.