Charge density view on bicalutamide molecular interactions in the monoclinic polymorph and androgen receptor binding pocket.

ABSTRACT: High-resolution single-crystal X-ray measurements of the monoclinic polymorph of bicalutamide and the aspherical atom databank approach have served as a basis for a reconstruction of the charge density distribution of the drug and its androgen receptor (AR) and albumin complexes. The contributions of various types of intermolecular interactions to the total crystal energy or ligand:AR energy were estimated. The cyan and amide groups secured the ligand placement in the albumin (Lys-137) and the AR binding pocket (Leu-704, Asn-705, Arg-752), and also determined the packing of the small-molecule crystals. The total electrostatic interaction energy on average was -230 kJ mol^-1, comparable with the electrostatic lattice energy of the monoclinic bicalutamide polymorph. This is the res

SUBMITTER: Korlyukov AA 

PROVIDER: S-EPMC6949590 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature