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

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

Journal Name: Letters in Drug Design & Discovery

Volume 12 , Issue 9 , 2015

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Graphical Abstract:


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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Article Details

Year: 2015
Page: [704 - 710]
Pages: 7
DOI: 10.2174/1570180812666150331203528
Price: $65

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