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Different In Silico Approaches Using Heterocyclic Derivatives against the Binding between Different Lineages of SARS-CoV-2 and ACE2.
Sipala, Federica; Cavallaro, Gianfranco; Forte, Giuseppe; Satriano, Cristina; Giuffrida, Alessandro; Fraix, Aurore; Spadaro, Angelo; Petralia, Salvatore; Bonaccorso, Carmela; Fortuna, Cosimo Gianluca; Ronsisvalle, Simone.
Afiliación
  • Sipala F; Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Cavallaro G; Department of Chemical Science, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Forte G; Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Satriano C; Department of Chemical Science, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Giuffrida A; Department of Chemical Science, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Fraix A; Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Spadaro A; Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Petralia S; Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Bonaccorso C; Department of Chemical Science, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Fortuna CG; Department of Chemical Science, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
  • Ronsisvalle S; Department of Drug and Health Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
Molecules ; 28(9)2023 May 05.
Article en En | MEDLINE | ID: mdl-37175318
Over the last few years, the study of the SARS-CoV-2 spike protein and its mutations has become essential in understanding how it interacts with human host receptors. Since the crystallized structure of the spike protein bound to the angiotensin-converting enzyme 2 (ACE2) receptor was released (PDB code 6M0J), in silico studies have been performed to understand the interactions between these two proteins. Specifically, in this study, heterocyclic compounds with different chemical characteristics were examined to highlight the possibility of interaction with the spike protein and the disruption of the interaction between ACE2 and the spike protein. Our results showed that these compounds interacted with the spike protein and interposed in the interaction zone with ACE2. Although further studies are needed, this work points to these heterocyclic push-pull compounds as possible agents capable of interacting with the spike protein, with the potential for the inhibition of spike protein-ACE2 binding.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: SARS-CoV-2 / COVID-19 Tipo de estudio: Prognostic_studies Límite: Humans Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2023 Tipo del documento: Article País de afiliación: Italia Pais de publicación: Suiza
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: SARS-CoV-2 / COVID-19 Tipo de estudio: Prognostic_studies Límite: Humans Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2023 Tipo del documento: Article País de afiliación: Italia Pais de publicación: Suiza