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Table 2 Number of interacting residues, number and percentage of residues common with dihydrotestosterone (DHT), Dock score, Glide score and binding affinity values (MMGB-SA values) of di(2-ethylhexyl)terephthalate (DEHT), tris(2-ethylhexyl)trimellitate (TOTM), diisononyl hexahydrophthalate (DINCH), and natural ligand, DHT, after Induced Fit Docking with human sex hormone-binding globulin (SHBG)

From: Human sex hormone-binding globulin as a potential target of alternate plasticizers: an in silico study

S. No.

Ligand

Number of interacting residues

Number of interacting residues common with DHT (%)

Docking score (Kcal/mol)

Glide score (Kcal/mol)

MMGB-SA (Kcal/mol)

1

DEHT

25

18 (82 %)

−8.65

−8.65

−130.83

2

TOTM

30

18 (82 %)

−9.24

−9.24

−146.21

3

DINCH

30

20 (91 %)

−10.16

−10.16

−166.83

4

DHT

22

22 (100 %)

−12.02

−12.02

−129.89