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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)

From: Endocrine disruption: In silico perspectives of interactions of di-(2-ethylhexyl)phthalate and its five major metabolites with progesterone receptor

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