title: In silico and in vivo analysis of binding affinity of estrogens with estrogen receptor alpha in Channa punctatus (Bloch).
abstract: In the present study, potential interaction between natural estrogens i.e., estrone (E(1)), estradiol (E(2)) and estriol (E(3)) with human estrogen receptor (hER) was seen by in silico study. Molecular docking studies were carried out using Glide and ligand docking program. The binding affinity, assessed by Glide score, indicates stronger interaction of E(3) with hER followed by E(2) and E(1). Real-time PCR analysis of vga and vgb expressions, in the liver of different groups of Channa punctatus injected with the three natural estrogens, supported the docking analysis and indicated E(3) to be the most potent estrogen in inducing vga and vgb expressions followed by E(2) and E(1). This study lays the groundwork for studying interactions of various estrogenic substances with different estrogen receptors and to assess estrogenicity of various chemicals which are being released into the environment by employing molecular docking technique.
authors.affiliation: Department of Zoology, University of Delhi, Delhi, 110007, India.
authors.forename: S
authors.initials: S
authors.lastname: Pipil
authors.forename: V
authors.initials: V
authors.lastname: Kumar
authors.forename: V S
authors.initials: VS
authors.lastname: Rawat
authors.forename: L
authors.initials: L
authors.lastname: Sharma
authors.forename: N
authors.initials: N
authors.lastname: Sehgal
mesh_terms: D000595:Amino Acid Sequence; D000704:Analysis of Variance; D000818:Animals; D003198:Computer Simulation; D017931:DNA Primers / Q000235:genetics; D047628:Estrogen Receptor alpha / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism*; D004967:Estrogens / Q000378:metabolism*; D020869:Gene Expression Profiling; D008099:Liver / Q000378:metabolism; D008297:Male; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D010473:Perciformes / Q000378:metabolism*; D011485:Protein Binding; D060888:Real-Time Polymerase Chain Reaction / Q000662:veterinary; D012984:Software; D014819:Vitellogenins / Q000378:metabolism*
chemical_list: D017931:DNA Primers; D047628:Estrogen Receptor alpha; D004967:Estrogens; D014819:Vitellogenins