Fuzzy identification of bioactive components for different efficacies of a medicinal herb by BP neural network association analysis of UPLC-Q-TOF/MSE and integrated effects

Abstract Background: The multicomponent nature of a medicinal herb leads to multiple efficacies via numerous metabolic byproducts, potential molecular interactions and targets, which makes a network-oriented approach preferable in the preliminary stage of herbal medicine research. In this study, we aim to develop a generally applicable strategy to fuzzily identify bioactive components for different efficacies by back propagation artificial neural network (BP-ANN) association analysis of ultra-performance liquid chromatography/quadrupole time-of-flight mass spectrometry for every data (UPLC-Q-TOF/MSE) and integrated effects.Methods: Through applying fuzzy chemical identification, most components in an herb can be classified into different chemical groups. Meanwhile the integration effect values of herbal different efficacies may be obtained by animal experiment evaluation and multi-attribute comprehensive indexes. Then BP-ANN is used for association analysis of herbal components and different efficacies by correlating the component contents determined from UPLC-Q-TOF/MSE profiling and the integration effect values. So, the effect contribution of one type of components might be totaled to demonstrate herbal universality and individuality characters for different efficacies.Results: In the case of rhubarb, it suggested that combined anthraquinones, flavanol and its polymers might be the universality character to the multi-functional properties while stilbene glycosides, anthranone and its dimers, free anthraquinones, chromones, gallic acid and gallotannins, butyrylbenzene and its glycosides contributed to the individuality characteristics.Conclusion: This novel methodology was successfully applied to investigate and differentiate the bioactive components of rhubarb. These efforts will promote our recognition and understanding of the bioactive components in rhubarb and provide scientific evidence to support the expansion of its use in clinical applications and the further development of some products based on this medicinal herb. And this approach should also be useful for investigating the bioactive constituents of other medicinal herbs or natural functional products.