Table 2 Number of interacting residues, number and percentage of residues common with native ligand norethindrone (NET), Induced Fit Docking (IFD) Score, Dock score, Glide score and binding affinity values (MMGB-SA values) of di-(2-ethylhexyl)phthalate (DEHP), mono-(2-ethylhexyl)phthalate (MEHP), mono-(2-ethyl-5-hydroxyhexyl)phthalate (5-OH-MEHP), mono-(2-ethyl-5-oxyhexyl)phthalate (5-oxo-MEHP), mono-(2-ethyl-5-carboxypentyl)phthalate (5-cx-MEPP), and mono-[2-(carboxymethyl)hexyl]phthalate (2-cx-MMHP) and native co-complex ligand, NET, after IDF with human progesterone receptor (PR)
S. no. | Ligand | Number of interacting residues | Number of interacting residues common with NET (%) | IFD score | Docking score (Kcal/mol) | Glide score (Kcal/mol) | MMGB-SA (Kcal/mol) |
|---|---|---|---|---|---|---|---|
1 | DEHP | 25 | 20 (91Â %) | -563.15 | -9.59 | -9.59 | -131.26 |
2 | MEHP | 19 | 18 (82Â %) | -560.47 | -8.40 | -8.40 | -84.18 |
3 | 5-OH-MEHP | 22 | 20 (91Â %) | -561.24 | -8.95 | -8.95 | -90.78 |
4 | 5-oxo-MEHP | 22 | 20 (91Â %) | -561.72 | -8.83 | -8.83 | -87.24 |
5 | 5-cx-MEPP | 21 | 21 (95Â %) | -562.87 | -10.52 | -10.52 | -80.01 |
6 | 2-cx-MMHP | 24 | 21 (95Â %) | -562.01 | -9.02 | -9.02 | -68.59 |
7 | NET | 22 | 22 (100Â %) | -566.25 | -12.13 | -12.13 | -139.00 |