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- W1869706611 startingPage "e0125848" @default.
- W1869706611 abstract "To explore the inhibitory mechanism of catechins for digestive enzymes, we investigated the binding mode of catechins to a typical digestive enzyme-trypsin and analyzed the structure-activity relationship of catechins, using an integration of molecular docking, molecular dynamics simulation and binding free energy calculation. We found that catechins with different structures bound to a conservative pocket S1 of trypsin, which is comprised of residues 189-195, 214-220 and 225-228. In the trypsin-catechin complexes, Asp189 by forming strong hydrogen bonding, and Gln192, Trp215 and Gly216 through hydrophobic interactions, all significantly contribute to the binding of catechins. The number and the position of hydroxyl and aromatic groups, the structure of stereoisomers, and the orientation of catechins in the binding pocket S1 of trypsin all affect the binding affinity. The binding affinity is in the order of Epigallocatechin gallate (EGCG) > Epicatechin gallate (ECG) > Epicatechin (EC) > Epigallocatechin (EGC), and 2R-3R EGCG shows the strongest binding affinity out of other stereoisomers. Meanwhile, the synergic conformational changes of residues and catechins were also analyzed. These findings will be helpful in understanding the knowledge of interactions between catechins and trypsin and referable for the design of novel polyphenol based functional food and nutriceutical formulas." @default.
- W1869706611 created "2016-06-24" @default.
- W1869706611 creator A5039746321 @default.
- W1869706611 creator A5061398124 @default.
- W1869706611 creator A5081709597 @default.
- W1869706611 date "2015-05-04" @default.
- W1869706611 modified "2023-10-14" @default.
- W1869706611 title "Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation" @default.
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- W1869706611 doi "https://doi.org/10.1371/journal.pone.0125848" @default.
- W1869706611 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4418572" @default.
- W1869706611 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25938485" @default.
- W1869706611 hasPublicationYear "2015" @default.
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