Discovering the potential active ingredients of Qi-Yu-San-Long decoction for anti-oxidation, inhibition of non-small cell lung cancer based on the spectrum-effect relationship combined with chemometric methods

Abstract

Qi-Yu-San-Long decoction (QYSLD), a traditional Chinese medicine (TCM) prescription, consisting of ten types of herbal medicine which has significant clinical efficacy in the treatment of non-small cell lung cancer (NSCLC). However, the bioactive ingredients of QYSLD remain unclear, due to their “multi-ingredients” and “multi-targets” features. This study aimed to construct a spectrum-effect correlation analysis model and screen the potential active components of QYSLD. A fingerprint method based on ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q/TOF-MS) was developed and validated to obtain seventy common peaks of ten batches of QYSLD. The results of methodological evaluation, including precision, repeatability and stability, were less than 8.19%. In terms of linearity, eleven common components did not reach the linear standard (R2 < 0.99), they were removed before spectrum-effect relationship analysis. After treated with ten batches of QYSLD, the results of DPPH and FRAP assays ranged from 1.59 to 5.50 mg mL−1 and 143.83–873.83 μmol L−1, respectively. Meanwhile, the cell viabilities of A549 cells treated with QYSLD samples ranged from 21.73% to 85.71%. The relative healing rates ranged from 21.50% to 44.46%. The number of migrated and invaded cells ranged from 12.00 to 68.67 and 7.67 to 27.00, respectively. Then, the potential active components of QYSLD were screened through spectrum-effect relationship constructed by grey correlation analysis (GRA), partial least squares regression (PLSR) and backpropagation neural network (BP-ANN). The results were as follow: 1) eight ingredients of QYSLD were relevant to DPPH free radical scavenging ability; 2) nine ingredients were relevant to FRAP; 3) six ingredients were relevant to inhibit the proliferation ability of A549 cells; 4) twenty-two ingredients were relevant to inhibit the horizontal migration ability; 5) five ingredients were relevant to inhibit the vertical migration ability; 6) twelve ingredients were relevant to inhibit the invasion ability. Confirmatory experiments showed that compared with the unscreened ingredients, the potential active ingredients screened by the spectrum-effect relationship had better antioxidant and anti-NSCLC effects. In general, this study found the potential active ingredients in QYSLD. Meanwhile, the established method provided a valuable reference model for the potential active ingredients of TCM.

Study on quality analysis of different species of Coptidis rhizome based on fingerprint‐effect relationship

“…The variable importance in projection (VIP) indicates the degree of contribution. In general, a VIP value higher than 1 indicates a significant contribution to the PLSR model 29 . For the analysis of the activity results of the CR samples, the positive or negative regression coefficients indicated that the compounds were positively or negatively correlated with the antioxidant activity, and we found that peaks 1, 3, 4, 6, 7, 8, 9, and 10 were positively correlated with the antioxidant activity (Figure 7B).…”

“…In general, a VIP value higher than 1 indicates a significant contribution to the PLSR model. 29 For the analysis of the activity results of the CR samples, the positive or negative regression coefficients indicated that the compounds were positively or negatively correlated with the antioxidant activity, and we found that peaks 1,…”

Traditional Chinese Medicine Formulae QY305 Reducing Cutaneous Adverse Reaction and Diarrhea by its Nanostructure

“…Indeed, as a TCM‐based therapeutic, T‐QY305, follows the same path, and each of its herbal components can be classified in a category, namely: “ Jun ”‐ Astragalus membranaceus , “ Chen ”‐ Lonicera japonica / Angelica sinensis , “ Zuo ”‐ Licorice , “ Shi ”‐ centipede . Precisely due to the “multi‐ingredients” and “multi‐targets” features of Chinese medicine formula, [ 24 ] the boiling process could generate self‐assembled nanomaterials, which did not require additional carrier and acted as a whole system, making up for the shortcomings of a single small molecule compound. [ 9a ] Hence, we suggested that T‐QY305's ability to suppress cutaneous adverse reaction and diarrhea originates from its subunit nanostructure N‐QY305, in which considered N‐QY305 as mediating the “ King ” (“ Jun ”) function in the treatment of adverse reactions, the decoction worked as “ Chen ”, the boiling process worked as “ Zuo ” and other components except for N‐QY305 worked as “ Shi ”.…”

Spectrum–Effect Relationships as an Effective Approach for Quality Control of Natural Products: A Review

“…It can use the chemical component signals in the existing fingerprints, extract complex information effectively through conversion and compression and establish the fuzzy mapping function relationship between these signals and the corresponding pharmacodynamic indexes. However, its principle is based on empirical risk minimization, which may lead to the risk of overfitting for small amounts of sample data [55].…”