Identification of the functional food ingredients with antithrombotic properties via virtual screen and experimental studies.
Food Chem
; 362: 130237, 2021 Nov 15.
Article
en En
| MEDLINE
| ID: mdl-34091163
ABSTRACT
Thrombin is a key therapeutic target protein of thrombosis. To date, massive studies have focused on the exploration of antithrombotic compounds. Here we capitalize on molecular docking, molecular simulations and spectroscopic experiments for virtually screening natural products that can inhibit thrombin and elucidating their interaction mechanism. Six compounds are screened from a natural product database by a cross-analysis based on two semi-flexible molecular docking methods. We show that four compounds can effectively inhibit thrombin and Calceolarioside B is the most competitive one based on enzyme inhibition experiments. Moreover, the binding free energies of these compounds with thrombin exhibit a consistent rank trend with their enzyme inhibition assay results. In addition, the Van der Waals is the main force to drive the interaction between the ligands and the receptor, which can be deduced from the fluorescence spectral results. This work provides a new insight into the development of antithrombotic natural compounds.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Alimentos Funcionales
/
Ingredientes Alimentarios
Tipo de estudio:
Diagnostic_studies
Idioma:
En
Revista:
Food Chem
Año:
2021
Tipo del documento:
Article
País de afiliación:
China