Functional and binding studies of gallic acid showing platelet aggregation inhibitory effect as a thrombin inhibitor.

ABSTRACT:

Objective

This study was devoted to identifying natural thrombin inhibitors from traditional Chinese medicine (TCM) and evaluating its biological activity in vitro and binding characteristics.

Methods

A combination strategy containing molecular docking, thrombin inhibition assay, surface plasmon resonance (SPR) and molecular dynamics simulation were applied to verify the study result.

Results

Gallic acid was confirmed as a direct thrombin inhibitor with IC₅₀ of 9.07 μmol/L and showed a significant inhibitory effect on thrombin induced platelet aggregation. SPR-based binding studies demonstrated that gallic acid interacted with thrombin with a K_D value of 8.29 μmol/L. Molecular dynamics and binding free energy analysis revealed that thrombi

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC9476537 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature