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

Biomolecules

Anna Marabotti¹  Angelo Facchiano²  Amit Dubey²  Serena Dotolo²  Pramod W. Ramteke³ 

[1] Dipartimento di Chimica e Biologia “A. Zambelli”, Università degli Studi di Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, Italy;Istituto di Scienze dell’Alimentazione—CNR, via Roma 64, 83100 Avellino, Italy;Jacob School of Biotechnology and Bioengineering, Sam Higginbottom Institute of Agriculture, Technology and Sciences, Allahabad 211007, India;

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

DOI  :  10.3390/biom9010005

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown