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Future Med Chem. 2016 May;8(8):841-51. doi: 10.4155/fmc-2016-0030. Epub 2016 May 13.

In silico approach to find chymase inhibitors among biogenic compounds.

Author information

1
Jacob School of Biotechnology & Bioengineering, Sam Higginbottom Institute of Agriculture, Technology & Sciences, Allahabad 211007, India.
2
Istituto di Scienze dell'Alimentazione - CNR, via Roma 64, 83100 Avellino, Italy.
3
Dipartimento di Chimica e Biologia 'A. Zambelli', Università degli Studi di Salerno, Via Giovanni Paolo II 132, 84084 Fisciano SA, Italy.

Abstract

BACKGROUND:

Inhibitors of chymase appear to be interesting compounds to develop drugs for the treatment of cardiovascular diseases. We used a computational approach to screen molecules from ZINC Biogenic Compounds database and to investigate their interactions with the enzyme, in order to predict their binding energy with respect to known ligands and to evaluate their selectivity.

RESULTS:

Some screened compounds have a predicted binding energy comparable or even better with respect to that of known chymase inhibitors, and they interact with chymase key amino acids responsible for substrate selectivity. Moreover, these compounds appear to be more selective for chymase than to other serine proteases.

CONCLUSION:

These compounds are promising for the development of a new class of drugs for cardiovascular diseases. [Formula: see text] Pharmacophore model obtained for human chymase (PDB ID: 1T31).

KEYWORDS:

biogenic compounds; cardiovascular diseases; chymase inhibitor; docking; pharmacophore

PMID:
27173139
DOI:
10.4155/fmc-2016-0030
[Indexed for MEDLINE]

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