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Charge density analysis of abiraterone acetate

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cris.lastimport.scopus2024-02-12T20:46:09Z
dc.abstract.enA high-resolution single-crystal X-ray diffraction study of abiraterone acetate (1) has been carried out. The charge ensity distribution in the crystal of this anticancer drug is reconstructed from experimental data. The nature and the contributions of various intermolecular interactions to the total crystal energy are studied by means of the quantum theory ‘Atoms-in-Molecules’, a noncovalent interactions method and energy framework plots. In general, dispersion C—H H—C and C—H interactions play the main role in crystal packing of 1. The Voronoi tessellation analysis of 1 confirmed that contribution of hydrophobic and hydrophilic interactions to the molecular surface is close to their contribution to the total crystal energy. Similar analysis of abiraterone complexes with the cytochrome P450 family demonstrated that contribution of the C—H H—C and C—H interactions to the molecular rface of the drug remains unchanged to fit the binding pocket, despite the presence of water and heme molecules, and ydrophilic groups within the pocket.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorMalińska, Maura
dc.contributor.authorKorlyukov, Alexander A.
dc.contributor.authorVologzhanina, Anna V.
dc.contributor.authorTrzybiński, Damian
dc.contributor.authorWoźniak, Krzysztof
dc.date.accessioned2024-01-24T19:12:22Z
dc.date.available2024-01-24T19:12:22Z
dc.date.issued2020
dc.description.financePublikacja bezkosztowa
dc.description.number6
dc.description.volume76
dc.identifier.doi10.1107/S2052520620013244
dc.identifier.issn2052-5206
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/102952
dc.identifier.weblinkhttp://journals.iucr.org/b/issues/2020/06/00/px5030/px5030.pdf
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
dc.relation.pages1018-1026
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.endrug discovery
dc.subject.enintermolecular interactions
dc.subject.enmultipole refinement
dc.subject.enstructure determination
dc.titleCharge density analysis of abiraterone acetate
dc.typeJournalArticle
dspace.entity.typePublication