Potential synergism and inhibitors to multiple target enzymes of Xuefu Zhuyu Decoction in cardiac disease therapeutics: A computational approach

In order to study the drug-like features of Xuefu Zhuyu Decoction (XFZYD), a Traditional Chinese Medicinal recipe, three different computational methods were introduced to characterize the molecules in XFZYD, including chemical space distribution, docking protocol, and ADME prediction. Chemical space compared between the compound sets from XFZYD and drug/drug-like shows XFZYD may have desired interaction with broader protein targets. And the docking results show that the XFZYD is a broad-spectrum recipe inhibiting many important target enzymes. Together with the predictions of ADME properties, clue of potential synergism of XFZYD was obtained.

Graphical abstractComparison of chemical space distribution between Xuefu Zhuyu Decoction and drug/drug-like molecules curing cardiac system disease, and prediction of docking results and ADME in Xuefu Zhuyu Decoction.Figure optionsDownload full-size imageDownload as PowerPoint slide