Table 5 Binding energy and composition of MMPBSA in steady state. (kJ/mol).

From: Unveiling the multitarget mechanism of Liuwei Dihuang decoction in autism spectrum disorder via network pharmacology and molecular docking

Parameters

PTGS2

MMP9

Quercetin

Tetrahydroalstonine

Diosgenin

Kaempferol

ΔEvdw

-156.695 ± 3.643

-173.13 ± 1.755

-101.967 ± 1.899

-180.895 ± 2.209

ΔEvdw

-151.295 ± 1.959

-23.365 ± 1.279

-2.399 ± 1.938

-81.171 ± 1.517

ΔEpol

276.672 ± 1.057

99.595 ± 0.641

36.118 ± 4.526

207.512 ± 1.208

ΔEnonpol

-16.894 ± 0.086

-21.328 ± 0.045

-15.057 ± 0.206

-16.683 ± 0.019

ΔEMMPBSA

-48.214 ± 2.017

-118.228 ± 1.387

-83.305 ± 2.308

-71.236 ± 1.871

-TΔS

29.72 ± 6.579

16.399 ± 1.704

15.735 ± 2.356

13.316 ± 1.563

ΔGbind*

-18.494 ± 5.538

-101.829 ± 3.084

-67.569 ± 4.652

-57.92 ± 0.453

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