Fig 1.
Two dimensional representation of nine phthalates i.e. dimethyl phthalate (DMP), dibutyl phthalate (DBP), di-iso-butyl phthalate (DIBP), butylbenzyl phthalate (BBP), di-n-hexyl phthalate (DNHP), di-2-ethylhexyl phthalate (DEHP), di-n-octyl phthalate (DNOP), di-iso-nonyl phthalate (DINP), and di-iso-decyl phthalate (DIDP).
Table 1.
Nomenclature, commonly used abbreviations, and PubChem IDs of the ligands for docking study with human sex hormone-binding globulin (SHBG).
Fig 2.
Crystal structure of human sex hormone-binding globulin (SHBG) in ribbon form representation co-complexed with dihydrotestosterone (DHT) (left panel) and two dimensional representation of DHT (right panel).
Fig 3.
Amino-acid residues in the binding pocket of human sex hormone-binding globulin (SHBG) involved in interactions with dimethyl phthalate (DMP), dibutyl phthalate (DBP), di-iso-butyl phthalate (DIBP), butylbenzyl phthalate (BBP).
Fig 4.
Amino-acid residues in the binding pocket of human sex hormone-binding globulin (SHBG) involved in interactions with di-n-hexyl phthalate (DNHP), di-2-ethylhexyl phthalate (DEHP), di-n-octyl phthalate (DNOP), di-iso-nonyl phthalate (DINP).
Fig 5.
Amino-acid residues in the binding pocket of human sex hormone-binding globulin (SHBG) involved in interactions with di-iso-decyl phthalate (DIDP) and natural ligand, dihydrotestosterone (DHT).
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 nine phthalate plasticizers i.e. dimethyl phthalate (DMP), dibutyl phthalate (DBP), di-iso-butyl phthalate (DIBP), butylbenzyl phthalate (BBP), di-n-hexyl phthalate (DNHP), di-2-ethylhexyl phthalate (DEHP), di-n-octyl phthalate (DNOP), di-iso-nonyl phthalate (DINP), and di-iso-decyl phthalate (DIDP), and natural ligand dihydrotestosterone (DHT) during docking with of human sex hormone-binding globulin (SHBG).
Table 3.
Common interacting residues of human sex hormone-binding globulin (SHBG) among co-complex natural ligand, dihydrotestosterone (DHT), and nine phthalates i.e. dimethyl phthalate (DMP), dibutyl phthalate (DBP), di-iso-butyl phthalate (DIBP), butylbenzyl phthalate (BBP), di-n-hexyl phthalate (DNHP), di-2-ethylhexyl phthalate (DEHP), di-n-octyl phthalate (DNOP), di-iso-nonyl phthalate (DINP), and di-iso-decyl phthalate (DIDP).