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Regul Toxicol Pharmacol. 2013 Oct;67(1):115-24. doi: 10.1016/j.yrtph.2013.07.010. Epub 2013 Jul 27.

Pressor mechanism evaluation for phytochemical compounds using in silico compound-protein interaction prediction.

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  • 1Department of Pharmaceutical Engineering, School of Chemical Engineering, Xiangtan University, Xiangtan 411105, PR China; Research Center of Modernization of Chinese Medicines, Central South University, Changsha 410083, PR China. Electronic address:


In this study, a method was applied to evaluate pressor mechanisms through compound-protein interactions. Our method assumed that the compounds with different pressor mechanisms should bind to different target proteins, and thereby these mechanisms could be differentiated using compound-protein interactions. Twenty-six phytochemical components and 46 tested target proteins related to blood pressure (BP) elevation were collected. Then, in silico compound-protein interactions prediction probabilities were calculated using a random forest model, which have been implemented in a web server, and the credibility was judged using related literature and other methods. Further, a heat map was constructed, it clearly showed different prediction probabilities accompanied with hierarchical clustering analysis results. Followed by a compound-protein interaction network was depicted according to the results, we can see the connectivity layout of phytochemical components with different target proteins within the BP elevation network, which guided the hypothesis generation of poly-pharmacology. Lastly, principal components analysis (PCA) was carried out upon the prediction probabilities, and pressor targets could be divided into three large classes: neurotransmitter receptors, hormones receptors and monoamine oxidases. In addition, steroid glycosides seem to be close to the region of hormone receptors, and a weak difference existed between them. This work explored the possibility for pharmacological or toxicological mechanism classification using compound-protein interactions. Such approaches could also be used to deduce pharmacological or toxicological mechanisms for uncharacterized compounds.


Blood pressure (BP); Compound–protein interaction; Mechanism; Principal components analysis (PCA)

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