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Biomolecules. 2018 Dec 21;9(1). pii: E5. doi: 10.3390/biom9010005.

Searching for Chymase Inhibitors among Chamomile Compounds Using a Computational-Based Approach.

Author information

1
Istituto di Scienze dell'Alimentazione-CNR, via Roma 64, 83100 Avellino, Italy. ameetbioinfo@gmail.com.
2
Indian Institute of Information Technology, 211015 Allahabad, India. ameetbioinfo@gmail.com.
3
National AIDS Research Institute, 411026 Pune, India. ameetbioinfo@gmail.com.
4
Istituto di Scienze dell'Alimentazione-CNR, via Roma 64, 83100 Avellino, Italy. serenadotolo@hotmail.it.
5
Jacob School of Biotechnology and Bioengineering, Sam Higginbottom Institute of Agriculture, Technology and Sciences, Allahabad 211007, India. pwramteke@yahoo.com.
6
Istituto di Scienze dell'Alimentazione-CNR, via Roma 64, 83100 Avellino, Italy. angelo.facchiano@isa.cnr.it.
7
Dipartimento di Chimica e Biologia "A. Zambelli", Università degli Studi di Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, Italy. amarabotti@unisa.it.

Abstract

Inhibitors of chymase have good potential to provide a novel therapeutic approach for the treatment of cardiovascular diseases. We used a computational approach based on pharmacophore modeling, docking, and molecular dynamics simulations to evaluate the potential ability of 13 natural compounds from chamomile extracts to bind chymase enzyme. The results indicated that some chamomile compounds can bind to the active site of human chymase. In particular, chlorogenic acid had a predicted binding energy comparable or even better than that of some known chymase inhibitors, interacted stably with key amino acids in the chymase active site, and appeared to be more selective for chymase than other serine proteases. Therefore, chlorogenic acid is a promising starting point for developing new chymase inhibitors.

KEYWORDS:

cardiovascular diseases; chamomile; chlorogenic acid; chymase; docking; matricin; molecular dynamics simulations; pharmacophore

PMID:
30583487
PMCID:
PMC6358779
DOI:
10.3390/biom9010005
[Indexed for MEDLINE]
Free PMC Article

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