Aldosterone synthase (CYP11B2) is a key enzyme for the biosynthesis of aldosterone, which plays a significant role for the regulation\nof blood pressure. Excess aldosterone can cause the dysregulation of the renin-angiotensin-aldosterone system (RAAS) and lead\nto hypertension. Therefore, research and development of CYP11B2 inhibitor are regarded as a novel approach for the treatment of\nhypertension. In this study, the pharmacophore models of CYP11B2 inhibitors were generated and the optimal model was used\nto identify potential CYP11B2 inhibitors from the Traditional Chinese Medicine Database (TCMD, Version 2009). The hits were\nfurther refined by molecular docking and the interactions between compounds and CYP11B2 were analyzed. Compounds with\nhigh Fitvalue, high docking score, and expected interactions with key residues were selected as potential CYP11B2 inhibitors. Two\nmost promising compounds, ethyl caffeate and labiatenic acid, with high Fitvalue and docking score were reserved for molecular\ndynamics (MD) study. All of them have stability of ligand binding which suggested that they might perform the inhibitory effect\non CYP11B2. This study provided candidates for novel drug-like CYP11B2 inhibitors by molecular simulation methods for the\nhypertension treatment.
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