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Abstract
The quest for effective therapeutic agents drive the continual exploration of chemical compounds with potential bioactivity. Imidazole- based compounds are of particular interest due to their versatile pharmacological properties, including antibacterial, antifungal and antihypertensive properties.
This study presents a computational screening approach for the evaluation of imidazole compounds using molecular docking techniques. A robust molecular docking protocol was employed to predict the binding affinities and mode of interaction between a curated library of imidazole derivatives and a set of target proteins implicated in hypertension. The molecular docking was performed using PyRx software (AutoDock Vina).
The screening identified several imidazole derivatives with promising binding affinities and specific interactions with key active-site residues of the target proteins. 4-amino-1H-imidazole-5-carboxamide and 1H-benzimidazole had binding affinity of (-7.8Kcal/mol) and (-7.0kcal/mol) as compared to the control with affinity of (-7.3Kcal/mol. While 2,5-dimethyl-1H-imidazole and 2-ethyl-4-methyl-1H-imidazole had binding affinity of –(7.8Kcal/mol) and (-8.1Kcal/mol) respectively compared to the control with affinity of –(7.5Kcal/mol) indicating that they share similar mechanism of action with the control. These compounds also showed moderate ADMET properties making them good candidates for further research for antihypertensive activity.
