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Predicting the cell differentiation activity of 1 alpha,25-dihydroxyvitamin D3 side chain analogues from docking simulations

Sussman, F.; Rumbo, A.; Villaverde, M.C.; Mouriño, A.

Journal of Medicinal Chemistry 47(7): 1613-1616

2004


ISSN/ISBN: 0022-2623
PMID: 15027852
DOI: 10.1021/jm034157o
Accession: 049975394

We present a receptor-based protocol for the prediction of the cell differentiation activities of a series of side chain analogues of 1 alpha,25-dihydroxyvitamin D(3), 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.

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