Combined QMMM Study of Thyroid and Steroid Hormone Analogue Interactions with αvβ3 Integrin
Joint Authors
Davis, Faith B.
Cody, Vivian
Kong, Jing
Furlani, Thomas R.
Freindorf, Marek
Davis, Paul J.
Source
Journal of Biomedicine and Biotechnology
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-04-02
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
Recent biochemical studies have identified a cell surface receptor for thyroid and steroid hormones that bind near the arginine-glycine-aspartate (RGD) recognition site on the heterodimeric αvβ3 integrin.
To further characterize the intermolecular interactions for a series of hormone analogues, combined quantum mechanical and molecular mechanical (QM/MM) methods were used to calculate their interaction energies.
All calculations were performed in the presence of either calcium (Ca2+) or magnesium (Mg2+) ions.
These data reveal that 3,5′-triiodothyronine (T3) and 3,5,3′,5′-tetraiodothyroacetic acid (T4ac) bound in two different modes, occupying two alternate sites, one of which is along the Arg side chain of the RGD cyclic peptide site.
These orientations differ from those of the other ligands whose alternate binding modes placed the ligands deeper within the RGD binding pocket.
These observations are consistent with biological data that indicate the presence of two discrete binding sites that control distinct downstream signal transduction pathways for T3.
American Psychological Association (APA)
Freindorf, Marek& Furlani, Thomas R.& Kong, Jing& Cody, Vivian& Davis, Faith B.& Davis, Paul J.. 2012. Combined QMMM Study of Thyroid and Steroid Hormone Analogue Interactions with αvβ3 Integrin. Journal of Biomedicine and Biotechnology،Vol. 2012, no. 2012, pp.1-12.
https://search.emarefa.net/detail/BIM-511485
Modern Language Association (MLA)
Freindorf, Marek…[et al.]. Combined QMMM Study of Thyroid and Steroid Hormone Analogue Interactions with αvβ3 Integrin. Journal of Biomedicine and Biotechnology No. 2012 (2012), pp.1-12.
https://search.emarefa.net/detail/BIM-511485
American Medical Association (AMA)
Freindorf, Marek& Furlani, Thomas R.& Kong, Jing& Cody, Vivian& Davis, Faith B.& Davis, Paul J.. Combined QMMM Study of Thyroid and Steroid Hormone Analogue Interactions with αvβ3 Integrin. Journal of Biomedicine and Biotechnology. 2012. Vol. 2012, no. 2012, pp.1-12.
https://search.emarefa.net/detail/BIM-511485
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-511485