Charge density view on bicalutamide molecular interactions in the monoclinic polymorph and androgen receptor binding pocket
作者: Alexander A. KorlyukovMaura MalinskaAnna V. VologzhaninaMikhail S. GoizmanDamian TrzybinskiKrzysztof Wozniak
作者单位: 1A. N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Vavilov St. 28, Moscow 119991, Russian Federation
2Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02089, Poland
3Drug Technology Co, 2a Rabochaya Street, Chimki, Moscow Oblast 141400, Russian Federation
刊名: IUCrJ, 2020, Vol.7 (Pt 1), pp.71-82
来源数据库: International Union of Crystallography
DOI: 10.1107/S2052252519014416
关键词: Structure determinationDrug discoveryProtein structuresX-ray crystallographyIntermolecular interactionsPolish National Science Centre (NCN) MAESTRODEC-2012/04/A/ST5/00609Foundation for Polish Science (FNP)Core Facility for crystallographic and biophysical research
原始语种摘要: 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...
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  • monoclinic 单钭的
  • intermolecular 分子间的
  • pocket 矿囊
  • androgen 雄激素
  • stacking 堆积
  • amide 酰胺
  • density 密度
  • conformation 构象
  • polymorph 同质多象变体
  • interaction 相互酌