Predicting the Cell Differentiation Activity of 1α,25-Dihydroxyvitamin D3 Side Chain Analogues from Docking Simulations
- Resource Type
- Article
- Authors
- Sussman, F.; Rumbo, A.; Villaverde, M. C.; Mourino, A.
- Source
- Journal of Medicinal Chemistry; March 2004, Vol. 47 Issue: 7 p1613-1616, 4p
- Subject
- Language
- ISSN
- 00222623; 15204804
We present a receptor-based protocol for the prediction of the cell differentiation activities of a series of side chain analogues of 1α,25-dihydroxyvitamin D3, a compound that exhibits a very large variety of biological functions. Our protocol is able to reproduce the activity of the compounds studied here. It also sheds light on the relative importance of binding site residues in the biological activity and on the mechanism behind it.