New crystal forms for biologically active compounds. Part 2: Anastrozole as n-substituted 1,2,4-triazole in halogen bonding and lp-π interactions with 1,4-diiodotetrafluorobenzene

Результат исследований: Научные публикации в периодических изданияхстатьярецензирование

3 Цитирования (Scopus)

Аннотация

For an active pharmaceutical ingredient, it is important to stabilize its specific crystal polymorph. If the potential interconversion of various polymorphs is not carefully controlled, it may lead to deterioration of the drug’s physicochemical profile and, ultimately, its therapeutic efficacy. The desired polymorph stabilization can be achieved via co-crystallization with appropriate crystallophoric excipients. In this work, we identified an opportunity for co-crystallization of anastrozole (ASZ), a well-known aromatase inhibitor useful in second-line therapy of estrogen-dependent breast cancer, with a classical XB donor, 1,2,4,5-tetrafluoro-3,6-diiodobenzene (1,4-FIB). In the X-ray structures of ASZ·1.5 (1,4-FIB) co-crystal, different non-covalent interactions involving hydrogen and halogen atoms were detected and studied by quantum chemical calculations and QTAIM analysis at the ωB97XD/DZP-DKH level of theory.

Язык оригиналаанглийский
Номер статьи371
ЖурналCrystals
Том10
Номер выпуска5
DOI
СостояниеОпубликовано - мая 2020

Предметные области Scopus

  • Химическая технология (все)
  • Материаловедение (все)
  • Физика конденсатов
  • Неорганическая химия

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