Computer-aided de novo ligand design and docking/molecular dynamics study of vitamin D receptor agonists.

1α,25(OH)(2)D(3), which is directly mediated by the vitamin D receptor (VDR), exerts a wide variety of biological actions. However, the treatment with 1α,25(OH)(2)D(3) is limited because of its side effects. Many analogs and several nonsteroidal mimics with potent biological activity have been reported so far, and our rationale for designing the VDR agonists was on the basis of computer-aided drug design method by de novo design of A-ring and C/D-ring position of 1α,25(OH)(2)D(3).