Network Pharmacology Analysis and Molecular Docking to Identify the Mechanism of Kuntai Capsules: Brief Research on Its Action in Premature Ovarian Insufficiency

Table 1

Docking data between the main ingredients and the core therapeutic targets of KTCs in POI.

Receptor	Ligand (core ingredient of KTCs)	Grid box size (grid points)	Grid point (nm)	Center grid box (x, y, z)	Binding energy (kcal/mol)	Interacting amino acids	Amino acids with H-bond
TNF	Quercetin	102 × 126 × 92	0.519	16.171, 5.398, −1.374	−7.81	Pro 351, Lys79, Leu75, Leu86, His80, Val83	Leu75, Leu86, His 80, Val83
TNF	Kaempferol	100 × 126 × 126	0.508	16.087, 5.255, −0.282	−7.39	Pro29, Thr175, Arg173, Val30, Ala172, Ser32, Gly31, Tyr35, Asn14, His174	Ser32
AKT1	Stigmasterol	126 × 94 × 112	0.475	18.877, −17.816, −16.252	−8.64	Arg179, Val118, Phe182, Pro180, Tyr156, His181, Lys143	Arg 179
TP53	Stigmasterol	108 × 106 × 126	0.558	8.103, −1.146, −5.988	−7.88	Tyr344, Val349, Leu317, Pro314, Tyr311, Lys309, Leu351	Tyr311