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Searching for Chymase Inhibitors among Chamomile Compounds Using a Computational-Based Approach
Amit Dubey1,2,3, Serena Dotolo4, Pramod W Ramteke5
1Istituto di Scienze dell'Alimentazione-CNR, via Roma 64, 83100 Avellino, Italy. ameetbioinfo@gmail.com.
Biomolecules
|December 26, 2018
Summary
Certain chamomile compounds, like chlorogenic acid, show potential as novel chymase inhibitors for cardiovascular disease treatment. Computational studies suggest chlorogenic acid binds effectively to the chymase enzyme
Area of Science:
- Biochemistry and Medicinal Chemistry
- Computational Drug Discovery
Background:
- Chymase inhibitors offer a novel therapeutic strategy for cardiovascular diseases.
- Natural compounds are a rich source for drug discovery.
Purpose of the Study:
- To computationally evaluate 13 natural compounds from chamomile for their potential to inhibit chymase.
- To identify promising natural chymase inhibitors for cardiovascular disease treatment.
Main Methods:
- Pharmacophore modeling
- Molecular docking simulations
- Molecular dynamics simulations
Main Results:
- Several chamomile compounds demonstrated the ability to bind to the human chymase active site.
- Chlorogenic acid exhibited strong binding energy, comparable to known inhibitors.
- Chlorogenic acid showed stable interactions with key active site residues and selectivity for chymase.
Conclusions:
- Chlorogenic acid is a promising lead compound for developing new chymase inhibitors.
- Natural products, specifically chamomile, represent a viable source for cardiovascular therapeutics.
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