Predicting the cell differentiation activity of 1 alpha,25-dihydroxyvitamin D3 side chain analogues from docking simulations.
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.
Sussman
Fredy
F
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
Rumbo
Antonio
A
Villaverde
M Carmen
MC
Mouriño
Antonio
A
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
D018167:Receptors, Calcitriol; D002117:Calcitriol