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Influence of noncovalent intramolecular and host-guest interactions on imatinib binding to MoS2 sheets: a PXRD/DFT studyстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 4 марта 2022 г.
- Авторы: Ushakov I.E., Lenenko N.D., Goloveshkin A.S., Korlyukov A.A., Golub A.S.
- Журнал: CrystEngComm
- Том: 24
- Год издания: 2022
- Издательство: Royal Society of Chemistry
- Местоположение издательства: United Kingdom
- Первая страница: 639
- Последняя страница: 646
- DOI: 10.1039/D1CE01350E
- Аннотация: The structural and energetic aspects of bonding interaction between the molecule of antileukemic drug imatinib and the sheet of nanodispersed molybdenum disulfide noted for its excellent photothermal and antimicrobial efficacy have been studied by powder X-ray diffraction (PXRD), density functional theory (DFT) calculations and quantum theory of atoms in molecules (QTAIM) analysis. In the built structural models with the imatinib interlaying the MoS2 sheets or situating on the surface of a single sheet, a set of noncovalent hydrogen bonding (NH…S, CH…S) and π-S bonding (N…S, C…S) interactions established between the S atoms and imatinib groups has been identified. The effect of these interactions on the conformational preference of imatinib, however, is outweighed by the strong intramolecular bonding within this molecule, preventing an adjustment of its structure for closer binding to MoS2. The modest affinity of imatinib molecule to the sulfide sheet should be advantageous for drug release from the sulfide surface in case of MoS2 functioning as a carrying agent. The data obtained in the study are hoped to be useful for designing novel biologically active systems containing MoS2 sheets.
- Добавил в систему: Голубь Александр Семенович
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