IN-SILICO MOLECULAR DOCKING AND CHEMO-INFORMATIC PROPERTIES EVALUATION OF SOME IMIDAZOLE CANDIDATE AS POTENT AND SPECIFIC ANGIOTENSIN II RECEPTOR ANTAGONISTS

Abstract

Imidazole has a unique place in heterocyclic chemistry, and its derivatives have piqued interest in recent years due to their diverse chemistry and pharmacology features. Hence, we designed a series of tetracyclic imidazole derivatives and perform molecular docking against Angiotensin II receptor protein (PDB ID:1O8A). The docking result showed binding energy ranging from – 5.42 to -9.56 kcal/mol. The top binding ligands 2,15, 16, 19, and 20were compared with the Azilsartan drug. Among 25 imidazole derivatives, 1-(2-(4,5-diphenyl-2-(p-tolyl)-1H-imidazol-1-yl)ethyl)piperazine (19) showed good interaction with standard drug Azilsartan. Further, the Lipinski rule of five was evaluated with help of the SWISS-ADME server. The pharmacokinetic properties of the selected substances were assessed using pkCSM. Overall, the in-silico results confirmed that the compound 1-(2-(4,5-diphenyl-2-(p-tolyl)-1H-imidazol-1-yl)ethyl)piperazine (19) could be used as s promising angiotensin II receptor inhibitor. We believe that the insights gained from the in-silico study may be of great value for the discovery and development of the novel angiotensin II receptor inhibitor drug.