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 (91 %) | -563.15 | -9.59 | -9.59 | -131.26 |
| 2 | MEHP | 19 | 18 (82 %) | -560.47 | -8.40 | -8.40 | -84.18 |
| 3 | 5-OH-MEHP | 22 | 20 (91 %) | -561.24 | -8.95 | -8.95 | -90.78 |
| 4 | 5-oxo-MEHP | 22 | 20 (91 %) | -561.72 | -8.83 | -8.83 | -87.24 |
| 5 | 5-cx-MEPP | 21 | 21 (95 %) | -562.87 | -10.52 | -10.52 | -80.01 |
| 6 | 2-cx-MMHP | 24 | 21 (95 %) | -562.01 | -9.02 | -9.02 | -68.59 |
| 7 | NET | 22 | 22 (100 %) | -566.25 | -12.13 | -12.13 | -139.00 |