A recent interest attaches to the derivatives of the (2-benzylsulfinyl)benzoic acid as inhibitors of human carbonic anhydrases (hCAs), an action that can be applied in innovative therapies. A set of crystal structures of six sulfides and six enantiopure sulfoxides related to this scaffold, taken from the literature, or derived from the work on the asymmetric synthesis of sulfinyl compounds, is investigated. The lattice energies of these structures are estimated by means of the Crystal Explorer 21 program. The weak interactions building up the crystal structures are identified, and their contributions are analyzed in comparison with the calculated lattice energies. The most stable conformations in the solid phase are identified. It is worth observing that the sulfides of the scaffold under investigation behave almost in the same manner; on the other hand, the presence of the sulfinyl group of the sulfoxides adds complexity, that shall be taken into account in future docking calculations of these molecules with the hCAs enzymes.
Investigation on the Crystal Structures of Molecules Related to 2‐(Benzylsulfinyl)Benzoic Acid, As a Support to the Studies on the Inhibition of Human Carbonic Anhydrases
Cardellicchio, Cosimo
2024
Abstract
A recent interest attaches to the derivatives of the (2-benzylsulfinyl)benzoic acid as inhibitors of human carbonic anhydrases (hCAs), an action that can be applied in innovative therapies. A set of crystal structures of six sulfides and six enantiopure sulfoxides related to this scaffold, taken from the literature, or derived from the work on the asymmetric synthesis of sulfinyl compounds, is investigated. The lattice energies of these structures are estimated by means of the Crystal Explorer 21 program. The weak interactions building up the crystal structures are identified, and their contributions are analyzed in comparison with the calculated lattice energies. The most stable conformations in the solid phase are identified. It is worth observing that the sulfides of the scaffold under investigation behave almost in the same manner; on the other hand, the presence of the sulfinyl group of the sulfoxides adds complexity, that shall be taken into account in future docking calculations of these molecules with the hCAs enzymes.File | Dimensione | Formato | |
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Crystal Research and Technology - 2024 - Capozzi - Investigation on the Crystal Structures of Molecules Related to 2‐.pdf
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Descrizione: "This is the peer reviewed version of the following article: M. A. M. Capozzi, A. Alvarez-Larena, J. F. Piniella Febrer, C. Cardellicchio, Investigation on the Crystal Structures of Molecules Related to 2-(Benzylsulfinyl)Benzoic Acid, As a Support to the Studies on the Inhibition of Human Carbonic Anhydrases. Cryst. Res. Technol. 2024, 2400096, which has been published in final form at https://doi.org/10.1002/crat.202400096. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited."
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