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Specific interactions between vitamin-D receptor and its ligands: Ab initio molecular orbital calculations in water.
- Source :
-
The Journal of steroid biochemistry and molecular biology [J Steroid Biochem Mol Biol] 2017 Jul; Vol. 171, pp. 75-79. Date of Electronic Publication: 2017 Feb 27. - Publication Year :
- 2017
-
Abstract
- Vitamin D is recognized to play important roles not only in the bone metabolism and the regulation of Ca amount in the blood but also in the onset of immunological diseases. These physiological actions caused by vitamin D are triggered by the specific interaction between vitamin D receptor (VDR) and vitamin D. In the present study, we investigated the interactions between VDR and vitamin D derivatives using ab initio molecular simulation, in order to elucidate the reason for the significant difference in their effects on VDR activity. Based on the results simulated, we elucidated which parts of the derivatives and which residues of VDR mainly contribute to the specific binding between VDR and the derivatives at an electronic level. This finding will be helpful for proposing new vitamin D derivatives as a potent modulator or inhibitor against VDR.<br /> (Copyright © 2017 Elsevier Ltd. All rights reserved.)
- Subjects :
- Arginine chemistry
Binding Sites
Bone Density Conservation Agents chemistry
Calcitriol chemistry
Calcitriol metabolism
Computer Simulation
Databases, Protein
Energy Transfer
Humans
Isomerism
Kinetics
Ligands
Molecular Conformation
Protein Conformation
Quantum Theory
Receptors, Calcitriol chemistry
Receptors, Calcitriol genetics
Receptors, Calcitriol metabolism
Recombinant Proteins chemistry
Recombinant Proteins metabolism
Serine chemistry
Tetrazoles chemistry
Tyrosine chemistry
Bone Density Conservation Agents metabolism
Calcitriol analogs & derivatives
Models, Molecular
Receptors, Calcitriol agonists
Tetrazoles metabolism
Subjects
Details
- Language :
- English
- ISSN :
- 1879-1220
- Volume :
- 171
- Database :
- MEDLINE
- Journal :
- The Journal of steroid biochemistry and molecular biology
- Publication Type :
- Academic Journal
- Accession number :
- 28242261
- Full Text :
- https://doi.org/10.1016/j.jsbmb.2017.02.018