Identification of berberine as a direct thrombin inhibitor from traditional Chinese medicine through structural, functional and binding studies.

ABSTRACT: Thrombin acts as a key enzyme in the blood coagulation cascade and represents a potential drug target for the treatment of several cardiovascular diseases. The aim of this study was to identify small-molecule direct thrombin inhibitors from herbs used in traditional Chinese medicine (TCM). A pharmacophore model and molecular docking were utilized to virtually screen a library of chemicals contained in compositions of traditional Chinese herbs, and these analyses were followed by in vitro bioassay validation and binding studies. Berberine (BBR) was first confirmed as a thrombin inhibitor using an enzymatic assay. The BBR IC₅₀ value for thrombin inhibition was 2.92 μM. Direct binding studies using surface plasmon resonance demonstrated that BBR directly interacted with thrombin wi

SUBMITTER: Wang X 

PROVIDER: S-EPMC5343495 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature