Study on Closely Related Citrus CMMs based on Chemometrics and Prediction of Components-Targets-Diseases Network by Ingenuity Pathway Analysis

Abstract

As the representatives of closely related Chinese medicinal materials (CMMs) originated from Rutaceae family, Aurantii fructus immaturus (AFI), Aurantii fructus (AF), Citri reticulatae pericarpium viride (CRPV), and Citri reticulatae pericarpium (CRP) have better functions in regulating qi and promoting gastrointestinal motility. However, differences in the quality of closely related Citrus CMMs have not yet been revealed until now. Herein, this study focused on the systematic differentiation and in-depth understanding of closely related Citrus CMMs by a strategy integrating chemometrics and network pharmacology. Determined by ultra performance liquid chromatography, the content of nine flavonoids showed obvious fluctuations in the decoction pieces from different species (Citrus aurantium Linnaeus and Citrus reticulate Blanco) with decreasing levels in the samples of ripe fruits. Decoction pieces from the different species and ripening stages were well distinguished by orthogonal projection to latent structure-discriminate analysis (OPLS-DA) and cluster analysis. As a result, four active components including narirutin, naringenin, hesperidin, and 3,5,6,7,8,3′,4′-heptemthoxyflavone were filtered out by variable importance for the projection (VIP) value (VIP > 1.0), which were regarded as chemotaxonomic markers. Furthermore, a components-targets-diseases network was constructed via ingenuity pathway analysis (IPA), and the correlations were predicted between four chemotaxonomic markers, 223 targets, and three diseases including colitis, breast cancer, and colorectal cancer. The obtained results will be of great significance for identifying closely related Citrus CMMs and conduce to improving the resource utilization of CMMs.

Quality Evaluation of Traditional Chinese Medicine Prescription in Naolingsu Capsule Based on Combinative Method of Fingerprint, Quantitative Determination, and Chemometrics

“…The PLS-DA score plot revealed ( Figure 5 ) that A ∼ E enterprises were distributed in five quadrants, indicating significant differences in their chemical composition. Furthermore, variable importance for the projection (VIP) > 1 was utilized as a criterion [ 30 , 31 ] for screening out the main distinction peaks between the distinctive enterprises, as shown in Figure 6 . RD, MPA, DS, SSB, EC, ICA, and JB were the index components of the main differences.…”

Explorative Study on Volatile Organic Compounds of Cinnamon Based on GC-IMS

“…In addition, the predicted variable importance projection (VIP) > 1 is used as a standard to measure the influence intensity and explanatory ability of the expression pattern of the compound on the classification discrimination of each group of samples [31,32], thereby assisting in screening the main differences between samples.…”

Integrated UPLC/Q-TOF-MS/MS Analysis and Network Pharmacology to Reveal the Neuroprotective Mechanisms and Potential Pharmacological Ingredients of Aurantii Fructus Immaturus and Aurantii Fructus

“…daidai (CAD) is the most commonly used cultivated variety of Citrus aurantium L. and is widely grown as a medicinal plant [ 3 ]. AF and AFI are collected at different stages of fruit growth with diverse clinical efficacy; the effect of AFI on promoting qi is obviously better than that of AF, and they are thus are recorded in the Chinese Pharmacopoeia as two distinct medicinal materials [ 4 ]. According to TCM theory, AF and AFI each have their own unique clinical applications [ 5 ].…”