Study on Screening of Antithrombotic Active Components of Spatholobi Caulis Based on Molecular Docking Technology

OBJECTIVE To screen the antithrombotic active components of Spatholobi Caulis by molecular docking technology. METHODS Compounds of Spatholobi Caulis were collected by searching TCMSP. Compounds with oral bioavailability(OB) ≥ 30% and drug likeness(DL) ≥ 0.18 were considered to be the active components in Spatholobi Caulis. These active components were uploaded to PharmMapper to predict the corresponding targets, and the targets related to antithrombotic were selected. In addition, the small-molecules drugs which had antithrombotic effect that had been listed or undergoing clinical trials from Drug Bank database were set as positive references. AutoDock Vina was applied to perform molecular docking. RESULTS Twenty-three compounds of Spatholobi Caulis and 4 potential targets which showed close correlation with antithrombotic were obtained. The compound with a binding energy below the average energy was selected as the final positive result. The antithrombotic effects of Spatholobi Caulis were finally explained by compared the main active sites of the test compounds with original ligands and references, which were related to the inhibition of intrinsic and extrinsic coagulation pathways. CONCLUSION Molecular docking not only provides a certain reference to explore the mechanisms of Spatholobi Caulis in invigorating the circulation of blood, but also provides research direction for the development of safe and effective antithrombotic drugs in the future.