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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

Institute of Chemistry, Saint Petersburg State University, Universitetskaya Nab. 7/9, 199034 Saint Petersburg, Russia
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Crystals 2020, 10(5), 371; https://doi.org/10.3390/cryst10050371
Received: 28 March 2020 / Revised: 1 May 2020 / Accepted: 2 May 2020 / Published: 5 May 2020
(This article belongs to the Special Issue Pharmaceutical Crystals (Volume II))
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. View Full-Text
Keywords: anastrozole; non-covalent interactions; halogen bonding; lp-π interactions; DFT; QTAIM anastrozole; non-covalent interactions; halogen bonding; lp-π interactions; DFT; QTAIM
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MDPI and ACS Style

Kryukova, M.A.; Sapegin, A.V.; Novikov, A.S.; Krasavin, M.; Ivanov, D.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. Crystals 2020, 10, 371.

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