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

Author:

Capozzi Maria Annunziata M.1,Alvarez‐Larena Angel2,Piniella Febrer Joan F.3,Cardellicchio Cosimo4ORCID

Affiliation:

1. Dipartimento di Chimica Università di Bari via Orabona 4 Bari 70125 Italy

2. Servei de Difracció de Raigs X Universitat Autònoma de Barcelona Bellaterra Cerdanyola del Vallès Barcelona 08193 Spain

3. Departament de Geologia Universitat Autònoma de Barcelona Bellaterra Cerdanyola del Vallès Barcelona 08193 Spain

4. CNR ICCOM Dipartimento di Chimica Università di Bari via Orabona 4 Bari 70125 Italy

Abstract

AbstractA 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.

Publisher

Wiley

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