Study on the mechanism of Lu’an GuaPian tea in treating heart failure based on network pharmacology and molecular docking

Figures & data

Table 1. The chemical structures of flavonoids in Lu’an GuaPian tea.

No.	Compound name
1	Kaempferol 3-O-[(E)-p-coumaroyl-(1→2)] [α-L-arabinopyranosyl-(1→3)] [β-D-glucopyranosyl-(1→3)-α-Lrhamnopyranosyl(1→6)]-β-D-glucopyranoside
2	Myricetin 3-O-galactoside
3	Quercetin 3-O-galactoside
4	Myricetin 3-O-glucoside
5	Kaempferol
6	Quercetin
7	Kaempferol-3-O-[(E)-p-coumaroyl-(1→2)] [α-L-arabinopyranosyl-(1→3)] [α-Lrhamnopyranosyl(1→6)]-β-D-glucopyranoside
8	Quercetin 3-O-[(E)-p-coumaroyl-(1→2)] [α-L-arabinopyranosyl-(1→3)] [α-L-rhamnopyranosyl(1→6)]-β-D-glucopyranoside
9	Quercetin 3-O-[(E)-p-coumaroyl(1→2)] [α-L-arabinopyranosyl-(1→3)] [β-D-glucopyranosyl-(1→3)-α-L-rhamnopyranosyl-(1→6)]-β-D-glucopyranoside
10	Kaempferol 3-O-glucosyl rutinoside
11	Kaempferol 3-O-galactosylrutinoside
12	Apigenin 6,8-C-diglucoside
13	Apigenin-6-C-glucosyl-8-Carabinoside
14	Apigenin-6-C-arabinosyl-8-C-glucoside
15	Quercetin 3-O-galactosylrutinoside
16	Quercetin 3-O-glucosylrutinoside
17	Kaempferol 3-O-rutinoside
18	Quercetin 3-O-rhamnosylgalactoside
19	kaempferol 3-Orhamnosylgalactoside
20	Vitexin-4″-O-glucoside
21	Kaempferol 3-O-glucoside

Figure 1. The Venn diagram of the common targets. The 95 overlapping targets for Lu’an GuaPian tea in the treatment of HF.

Figure 2. PPI network diagram. The graph shows the interrelationships among 95 common targets.

Figure 3. GO enrichment analysis. BP diagram, CC diagram, and MF diagram. BP, CC, and MF column colours indicate enrichment significance based on adjusted P-value.

Figure 4. KEGG enrichment analysis. The significance of the top 20 pathways is evaluated and ranked via a bubble diagram. The horizontal axis represents importance according to the corrected P-value.

Figure 5. The 3D pictures of the flavonoids in Lu’an GuaPian tea with PI3K. (A) 1-PI3 K complex, (B) 2-PI3 K complex, (C) 4-PI3 K complex, (D) 7-PI3 K complex, (E) 8-PI3 K complex, (F) 9-PI3 K complex, (G) 10-PI3 K complex, (H) 11-PI3 K complex, (I) 12-PI3 K complex, (J) 14-PI3 K complex, (K) 15-PI3 K complex, (L) 16-PI3 K complex, (M) 17-PI3 K complex, (N) 18-PI3 K complex, (O) 19-PI3 K complex, (P) 20-PI3 K complex, (Q) PI-103-PI3 K complex.

Figure 6. Binding of the flavonoids in Lu’an GuaPian tea to amino acid residues of PI3K. (A) 1, (B) 7, (C) 8, (D) 9, (E) 10, (F) 11, (G) 15, (H) 16, (I) 17, (J) PI-103.

Table 2. Docking of the flavonoids in Lu’an GuaPian tea with PI3K.

Chemicals	Vina score	Cavity score	Center (x, y, z)	Size (x, y, z)
PI-103	−8.8	14277	14, 36, 45	35, 35, 35
1	−11.2	14277	14, 36, 45	30, 30, 30
2	−9.1	14277	14, 36, 45	35, 35, 35
3	−8.4	14277	14, 36, 45	35, 35, 35
4	−9.1	14277	14, 36, 45	35, 35, 35
5	−7.6	14277	14, 36, 45	35, 35, 35
6	−7.9	14277	14, 36, 45	35, 35, 35
7	−11.2	14277	14, 36, 45	35, 35, 35
8	−10.6	14277	14, 36, 45	35, 35, 35
9	−10.8	14277	14, 36, 45	30, 30, 30
10	−10.0	14277	14, 36, 45	35, 35, 35
11	−10.4	14277	14, 36, 45	35, 35, 35
12	−9.0	14277	14, 36, 45	35, 35, 35
13	−8.3	14277	14, 36, 45	35, 35, 35
14	−9.8	14277	14, 36, 45	35, 35, 35
15	−10.4	14277	14, 36, 45	35, 35, 35
16	−10.3	14277	14, 36, 45	35, 35, 35
17	−10.0	14277	14, 36, 45	35, 35, 35
18	−9.8	14277	14, 36, 45	35, 35, 35
19	−9.5	14277	14, 36, 45	35, 35, 35
20	−9.1	14277	14, 36, 45	35, 35, 35
21	−8.0	14277	14, 36, 45	35, 35, 35