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. 2024 Mar 8;103(10):e36303. doi: 10.1097/MD.0000000000036303

Table 2.

Molecular docking binding energy.

Source MOI ID Active Ingredients Binding Affinity(kcal/mol)
PTGS2 MMP9 PPARG MMP2 CXCR4
(5F19) (4WZV) (6C5Q) (8H78) (3ODU)
Banxia MOL002670 Cavidine −9.5 −10.3 −9.0 −8.0 −8.9
Banxia MOL006957 (3S,6S)-3-(benzyl)-6-(4-hydroxybenzyl)piperazine-2,5-quinone −9.0 −10.4 −8.4 −8.9 −8.1
Banxia MOL002714 baicalein −9.3 −10.3 −7.6 −8.1 −8.3
Shengjiang MOL006129 6-methylgingediacetate2 −7.4 −8.2 −6.7 −7.1 −6.2
Shengjiang MOL008698 Dihydrocapsaicin −7.4 −8.5 −6.4 −5.8 −6.4

CXCR4 = C-X-C motif chemokine receptor 4, MMP2 = matrix metalloproteinase-2, MMP9 = matrix metalloproteinase-9, PPARG = peroxisome, PTGS2 = prostaglandin-endoperoxide synthase 2 proliferator activated receptor gamma.