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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. / Kryukova, Mariya A.; Sapegin, Alexander V.; Novikov, Alexander S.; Krasavin, Mikhail; Ivanov, Daniil M.

в: Crystals, Том 10, № 5, 371, 05.2020.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Kryukova, MA, Sapegin, AV, Novikov, AS, Krasavin, M & Ivanov, DM 2020, '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', Crystals, Том. 10, № 5, 371. https://doi.org/10.3390/cryst10050371

APA

Kryukova, M. A., Sapegin, A. V., Novikov, A. S., Krasavin, M., & Ivanov, D. M. (2020). 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. Crystals, 10(5), [371]. https://doi.org/10.3390/cryst10050371

Vancouver

Kryukova MA, Sapegin AV, Novikov AS, Krasavin M, Ivanov DM. 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. Crystals. 2020 Май;10(5). 371. https://doi.org/10.3390/cryst10050371

Author

Kryukova, Mariya A. ; Sapegin, Alexander V. ; Novikov, Alexander S. ; Krasavin, Mikhail ; Ivanov, Daniil M. / 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. в: Crystals. 2020 ; Том 10, № 5.

BibTeX

@article{2d05002d144c4b4bb6eb8e314e7604e1,
title = "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",
abstract = "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{\textquoteright}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.",
keywords = "Anastrozole, DFT, Halogen bonding, Lp-π interactions, Non-covalent interactions, QTAIM, non-covalent interactions, HYDROGEN-BOND, CENTER-DOT-N, COMPLEXES, REACTIVITY, NONCOVALENT INTERACTIONS, SOLID-STATE, DENSITY, ENERGETIC PROPERTIES, lp-pi interactions, anastrozole, COORDINATION POLYMERS, halogen bonding, ZETA BASIS-SETS",
author = "Kryukova, {Mariya A.} and Sapegin, {Alexander V.} and Novikov, {Alexander S.} and Mikhail Krasavin and Ivanov, {Daniil M.}",
year = "2020",
month = may,
doi = "10.3390/cryst10050371",
language = "English",
volume = "10",
journal = "Liquid Crystals Today",
issn = "1358-314X",
publisher = "MDPI AG",
number = "5",

}

RIS

TY - JOUR

T1 - New crystal forms for biologically active compounds. Part 2

T2 - Anastrozole as n-substituted 1,2,4-triazole in halogen bonding and lp-π interactions with 1,4-diiodotetrafluorobenzene

AU - Kryukova, Mariya A.

AU - Sapegin, Alexander V.

AU - Novikov, Alexander S.

AU - Krasavin, Mikhail

AU - Ivanov, Daniil M.

PY - 2020/5

Y1 - 2020/5

N2 - 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.

AB - 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.

KW - Anastrozole

KW - DFT

KW - Halogen bonding

KW - Lp-π interactions

KW - Non-covalent interactions

KW - QTAIM

KW - non-covalent interactions

KW - HYDROGEN-BOND

KW - CENTER-DOT-N

KW - COMPLEXES

KW - REACTIVITY

KW - NONCOVALENT INTERACTIONS

KW - SOLID-STATE

KW - DENSITY

KW - ENERGETIC PROPERTIES

KW - lp-pi interactions

KW - anastrozole

KW - COORDINATION POLYMERS

KW - halogen bonding

KW - ZETA BASIS-SETS

UR - http://www.scopus.com/inward/record.url?scp=85084363772&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/89f31580-6382-3548-afa7-5f64f3ccebc4/

U2 - 10.3390/cryst10050371

DO - 10.3390/cryst10050371

M3 - Article

AN - SCOPUS:85084363772

VL - 10

JO - Liquid Crystals Today

JF - Liquid Crystals Today

SN - 1358-314X

IS - 5

M1 - 371

ER -

ID: 53530543