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Biomolecules 2019, 9(1), 5; https://doi.org/10.3390/biom9010005

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

1
Istituto di Scienze dell’Alimentazione—CNR, via Roma 64, 83100 Avellino, Italy
2
Indian Institute of Information Technology, Allahabad 211015, India
3
National AIDS Research Institute, Pune 411026, India
4
Jacob School of Biotechnology and Bioengineering, Sam Higginbottom Institute of Agriculture, Technology and Sciences, Allahabad 211007, India
5
Dipartimento di Chimica e Biologia “A. Zambelli”, Università degli Studi di Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, Italy
*
Authors to whom correspondence should be addressed.
Received: 2 December 2018 / Revised: 14 December 2018 / Accepted: 17 December 2018 / Published: 21 December 2018
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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. View Full-Text
Keywords: chymase; cardiovascular diseases; chamomile; chlorogenic acid; matricin; pharmacophore; docking; molecular dynamics simulations chymase; cardiovascular diseases; chamomile; chlorogenic acid; matricin; pharmacophore; docking; molecular dynamics simulations
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Dubey, A.; Dotolo, S.; Ramteke, P.W.; Facchiano, A.; Marabotti, A. Searching for Chymase Inhibitors among Chamomile Compounds Using a Computational-Based Approach. Biomolecules 2019, 9, 5.

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