This work reports the docking studies of compounds designed from the
combination of substructures of three types of antihypertensives: angiotensin converting-
enzyme (ACE) inhibitors, calcium channel blockers and renin inhibitors. Consequently,
multi-target compounds are expected to be obtained. Indeed, a few purposes
showed both docking scores and intermolecular ligand-enzyme interaction towards all
three targets higher than the reference compounds Captopril (ACE inhibitor), Amlodipine
(calcium channel blocker) and Aliskiren (renin inhibitor). Particularly, the
proposed compound 18 (containing a phenyl group, a substituted dihydropyridine and a piperazinyl-like
group as substituents at the indoline scaffold) is a promising ligand for all three enzymatic targets. These
results, which were discussed in terms of ligand-enzyme interactions (especially hydrogen bonding between
amino acid residues and ligands), indicate promising perspectives for synthesis and biological tests.
Keywords: Antihypertensives, angiotensin converting-enzyme, calcium channel, rennin, docking
studies, intermolecular interactions.
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