Specific interactions between fluorinated vitamin-D₃ derivatives and vitamin-D receptor: molecular mechanics and ab initio fragment molecular orbital calculations.

ABSTRACT:

Context

Various vitamin D₃ (VD3) derivatives have been developed as potent inhibitors against vitamin D receptor (VDR) for blocking the specific binding of active vitamin D to VDR. Among them, some fluorinated VD3 derivatives were revealed to possess an improved binding affinity to VDR. However, the reason for this significant improvement has not been elucidated. In the present study, we investigated the specific interactions between VDR and the fluorinated VD3 derivatives using molecular mechanics and ab initio fragment molecular orbital (FMO) calculations. Additionally, we considered the diastereomers based on both C3- and C13-stereocenters of these VD3 derivatives and investigated their interactions with VDR, elucidating that the evaluated binding energies between VDR

SUBMITTER: Yuguchi M 

PROVIDER: S-EPMC12804298 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature