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Letters in Drug Design & Discovery


ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

Exploring Structure-based Drug Design for the Development of Multitarget Antihypertensives

Author(s): Estella G. da Mota, Elaine F. F. da Cunha and Matheus P. Freitas

Volume 12 , Issue 9 , 2015

Page: [704 - 710] Pages: 7

DOI: 10.2174/1570180812666150331203528

Price: $65


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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