Journal of Food Bioactives, ISSN 2637-8752 print, 2637-8779 online
Journal website www.isnff-jfb.com

Original Research

Volume 31, September 2025, pages 88-100

Species differentiation and quality evaluation of the roots and flowers from two Pueraria species based on an integrated approach of UPLC-ESI-MS, molecular docking and QAMS coupled with multivariate statistical analysis

Figures

Figure 1.
Figure 1. 2D interaction between inhibitors and thrombin: (a) OA and (b) UA. Interaction analysis generated through Poseview. The interaction pattern is composed of hydrogen bonds, visualized as black dashed lines; and hydrophobic contacts, which are represented by the residue labels and spline segments along the contacting hydrophobic ligand parts.
Figure 2.
Figure 2. 3D interaction between inhibitors and thrombin: (a) OA and(b) UA. The crucial residues of thrombin and the inhibitor structures were represented using stick structures. The dashed lines represent hydrogen bonding interactions. The plots were generated by Pymol.
Figure 3.
Figure 3. 2D interaction between inhibitors and alkaline phosphatase: (a) OA and (b) UA. Interaction analysis generated through Poseview. The interaction pattern is composed of hydrogen bonds, visualized as black dashed lines; and hydrophobic contacts, which are represented by the residue labels and spline segments along the contacting hydrophobic ligand parts.
Figure 4.
Figure 4. 3D interaction between inhibitors and alkaline phosphatase:(a) OA and(b) UA. The crucial residues of alkaline phosphatase and the inhibitor structures were represented using stick structures. The dashed lines represent hydrogen bonding interactions. The plots were generated by Pymol.
Figure 5.
Figure 5. UPLC-PDA chromatograms of (a) standard substances, (b) RPL sample solution and (c) PTF sample solution.
Figure 6.
Figure 6. A heatmap based on the SA results. (a) Puerariae Radix (A1-A10: RPL, B1-B10: RPT) and (b) Puerariae Flos (C1-C10: PTF, D1-D10: PLF). The color key indicates the relative abundant of the marker compounds, blue: lowest, red: highest.
Figure 7.
Figure 7. The results of HCA of forty Puerariae Radix and Puerariae Flos samples. A1-A10 were RPL samples; B1-B10 were RPT samples; C1-C10 were PTF samples; D1-D10 were PLF samples.
Figure 8.
Figure 8. The score plots and loading plots obtained from PCA analysis of forty Puerariae Radix and Puerariae Flos samples. (a) score plots of RPT and RPL; (b) loading plots of RPT and RPL; (c) score plots of PLF and PTF; (d) loading plots of PLF and PTF. Peak 1-11 were 3′-hydroxy puerarin, puerarin, 3′-methoxy puerarin, puerarin xyloside, daidzin, genistin, tectoridin, ononin, daidzein, genistein and tectorigenin, respectively.

Tables

Table 1. MS data for characterization of compounds in Puerariae Radix and Puerariae Flos
 
No.RT (min)MWMass ion (m/z)Negative ion modeFormulaIdentificationRadix Puerariae LobataeRadix Puerariae ThomsoniiPuerariae Lobatae FlosPuerariae Thomsonii Flos
125.59432.4431.0[M-H]−C21H20O103′-Hydroxy puerarin√√––
242.96416.4415.1[M-H]−C21H20O9Puerarin√√––
346.21446.4445.1[M-H]−C22H22O103′-Methoxy puerarin√√––
448.19548.5547.1[M-H]−C26H28O13Puerarin xyloside√√––
552.79416.4415.4[M-H]−C21H20O9Daidzin√√––
688.33432.4430.7[M-H]−C21H20O10Genistin√√√√
7109.23462.4461.0[M-H]−C22H22O11Tectoridin––√√
8132.06430.4267.1[M-H-Glu]−C22H22O9Ononin√√––
9134.34254.2253.0[M-H]−C15H10O4Daidzein√√––
10170.53270.2269.1[M-H]−C15H10O5Genistein––√√
11175.97300.3298.8[M-H]−C16H12O6Tectorigenin––√√

 

Table 2. Different species and geographical locations of forty Puerariae Radix and Puerariae Flos samples
 
No.SamplesOrigins
A1Puerariae Lobatae RadixLu’an, Anhui
A2Puerariae Lobatae RadixHaozhou, Anhui
A3Puerariae Lobatae RadixBaise, Guangxi
A4Puerariae Lobatae RadixNanning, Guangxi
A5Puerariae Lobatae RadixWuzhou, Guangxi
A6Puerariae Lobatae RadixHeyuan, Guangdong
A7Puerariae Lobatae RadixZhangjiajie, Hunan
A8Puerariae Lobatae RadixGuangzhou, Guangdong
A9Puerariae Lobatae RadixNanyang, Henan
A10Puerariae Lobatae RadixXinyang, Henan
B1Puerariae Thomsonii RadixShangrao, Jiangxi
B2Puerariae Thomsonii RadixNanchang, Jiangxi
B3Puerariae Thomsonii RadixHefei, Anhui
B4Puerariae Thomsonii RadixChizhou, Anhui
B5Puerariae Thomsonii RadixWuzhou, Guangxi
B6Puerariae Thomsonii RadixLaibin, Guangxi
B7Puerariae Thomsonii RadixWuzhou, Guangxi
B8Puerariae Thomsonii RadixWuzhou, Guangxi
B9Puerariae Thomsonii RadixNanchang, Jiangxi
B10Puerariae Thomsonii RadixZhangjiajie, Hunan
C1Puerariae Thomsonii FlosZhangjiajie, Hunan
C2Puerariae Thomsonii FlosChangsha, Hunan
C3Puerariae Thomsonii FlosHunan
C4Puerariae Thomsonii FlosHunan
C5Puerariae Thomsonii FlosZhangjiajie, Hunan
C6Puerariae Thomsonii FlosHunan
C7Puerariae Thomsonii FlosHunan
C8Puerariae Thomsonii FlosHunan
C9Puerariae Thomsonii FlosXiangxi, Hunan
C10Puerariae Thomsonii FlosHunan
D1Puerariae Lobatae FlosShenzhen, Guangdong
D2Puerariae Lobatae FlosGuangzhou, Guangdong
D3Puerariae Lobatae FlosGuangdong
D4Puerariae Lobatae FlosGuilin, Guangxi
D5Puerariae Lobatae FlosGuilin, Guangxi
D6Puerariae Lobatae FlosGuangxi
D7Puerariae Lobatae FlosYulin, Guangxi
D8Puerariae Lobatae FlosYulin, Guangxi
D9Puerariae Lobatae FlosFuzhou, Jiangxi
D10Puerariae Lobatae FlosShangrao, Jiangxi