Screening of Biomarkers and Quality Control of Shaoyao Gancao Decoction Using UPLC-MS/MS Combined with Network Pharmacology and Molecular Docking Technology

Table 5

The possible binding site (amino acid residue) of the target of the molecular docking results.

Name	Binding energy (kcal/mol)	Hydrogen bonding sites	Hydrogen bond length	Hydrophobic action site
(A) Liquiritin with CTNNB1.	−7.5	Trp338(A), Asn380(A), Arg342(A), Lys345(A)	3.28 Å, 3.07 Å, 3.19 Å, 2.84 Å, 3.12 Å	Lys312(A), Val349(A), Val346(A), Tyr306(A), Gln302(A)
(B) Liquiritin with EGFR.	−8.9	Thr766(A)	2.70 Å	Pro770(A), Lys704(A), Leu768(A), Ala719(A), Lys721(A), Leu764(A), Glu738(A), Thr830(A), Leu820(A), Asp831(A), Met769(A), Gly772(A), Leu694(A)
(C) Liquiritin with MAPK1.	−9.1	Met108(A)	2.80 Å	Leu107(A), Ala52(A), Thr110(A), Asp111(A), Gly32(A), Glu33(A), Lys114(A), Tyr113(A), Ser153(A), Val39(A), Leu156(A), Glu109(A)
(D) Liquiritin with STAT3.	−7.4	Nonexistent	Nonexistent	Lys615(A), Val563(A), Cys468(A), Pro471(A), Met470(A), Arg335(A), Ile569(A), Thr515(A), Lys573(A), Asp570(A), Asn567(A)
(E) Benzoyl paeoniflorin with HRAS.	−10.9	Cys32(X), Asn116(X), Ser17(X), Lys16(X)	2.94 Å, 2.83 Å, 3.13 Å, 3.07 Å	Gln61(X), Asp33(X), Ile21(X), Val29(X), Glu37(X), Glu31(X), Asp30(X), Phe28(X), Lys117(X), Gly15(X), Asp119(X), Ala146(X), Ala18(X), Gly13(X)
(F) Benzoyl paeoniflorin with PIK3CA.	−10.0	Asn756(A), Arg662(A), Cys838(A)	3.12 Å, 2.85 Å, 3.10 Å	Phe666(A), Ser629(A), Ala758(A), Pro757(A), Asn170(A), His670(A), Glu259(A), Glu849(A), Arg818(A), Ile633(A), Gly837(A), Met811(A)
(G) Benzoyl paeoniflorin with SRC.	−10.1	ASer345(A), Thr338(A)	3.12 Å, 2.81 Å	Gly344(A), Leu273(A), Tyr340(A), Leu393(A), Ala293(A), Ala403(A), Val323(A), Phe405(A), Asp404(A), Val281(A), Lys295(A), Ala390(A)
(H) Benzoyl paeoniflorin with HSP90AA1	−10.7	Thr184(A)	2.92 Å	Val150(A), Asp93(A), Met98(A), Val186(A), Trp162(A), Phe138(A), Leu107(A), Leu48(A), Gly135(A), Ile96(A), Ala55(A), Asn51(A), Arg58(A), Ser52(A)