title: Predicting the cell differentiation activity of 1 alpha,25-dihydroxyvitamin D3 side chain analogues from docking simulations.
abstract: 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.
authors.affiliation: Departamento de Química Orgánica y Unidad Asociada al CSIC, Facultad de Química, Universidad de Santiago de Compostela, Santiago de Compostela 15782, Spain. fsussman@usc.es
authors.forename: Fredy
authors.initials: F
authors.lastname: Sussman
authors.forename: Antonio
authors.initials: A
authors.lastname: Rumbo
authors.forename: M Carmen
authors.initials: MC
authors.lastname: Villaverde
authors.forename: Antonio
authors.initials: A
authors.lastname: Mouriño
mesh_terms: D001665:Binding Sites; D002117:Calcitriol / Q000031:analogs & derivatives* / Q000737:chemistry*; D002454:Cell Differentiation; D008958:Models, Molecular; D008968:Molecular Conformation; D018167:Receptors, Calcitriol / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D018167:Receptors, Calcitriol; D002117:Calcitriol