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Molecular Modeling of Estrogen Receptor-ligand Interaction
Örebro University, School of Science and Technology.
2013 (English)Independent thesis Advanced level (degree of Master (Two Years)), 30 credits / 45 HE creditsStudent thesis
Abstract [en]

Fish is a diverse group of vertebrates used as experimental models in the scientific areas of genetic analysis and drug design. The animals in the present study were both marine and fresh water species of fish. Estrogen receptor (ER) α of human and fish were selected and the interaction with the selected ligands was tested. The software used was Molecular Operating Environment. The ligand binding domains of zebrafish ERα, medaka ERα, sea bream ERα and goldfish ERα was investigated with the help of homology modeling by keeping human ERα as a template. For quality assessment Ramachandran plot and Z-score were used which showed that these models were identical with the human homolog and can be used as experimental models. The compounds used were 17β estradiol, estriol, estrone and methyltestosterone. Molecular modeling is a very useful method in predicting the structures of macromolecules, positions of the ligand in the receptor pocket and measure the potential energy. The results provided information on ERα interaction with ligands and how this differs between species.

Place, publisher, year, edition, pages
2013. , p. 23
Keywords [en]
Molecular docking, ligand binding domain, Human ERα
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:oru:diva-30919OAI: oai:DiVA.org:oru-30919DiVA, id: diva2:650809
Subject / course
Biology
Supervisors
Examiners
Available from: 2013-09-25 Created: 2013-09-23 Last updated: 2017-10-17Bibliographically approved

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