Computational Pharmacology of Xianhe Yanling Recipe in Anti-tumor Activity / 医药导报

ABSTRACT

Objective To explore the antitumor mechanism of xianhe yanling recipe( XHYLR ). Methods The mechanism of action of 241 compounds contained in the Chinese medicine, XHYLR was studied by using computational pharmacological. Methods including molecular docking,biotechnology network,chemical space technology and the prediction of absorption,distribution,metabolism,excretion and toxicity( ADME/T). Results Most of the compounds in XHYLR had good drug-like properties. Distribution of 241 compounds in chemical space also revealed that these compounds showed similar anti-tumor activity. It suggested that the prescription of XHYLR was reasonable. The phenomena that one molecular interacted with multiple target proteins and several molecules interact with one target protein were observed in XHYLR. For example,the COX-2 interacted with 40 micromolecules,and catechin interacted with five targets including COX-2. Conclusion These results are helpful for understanding the complicated mechanism of anti-tumor activity of XHYLR.