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Article

In Silico Identification and Biological Evaluation of Antioxidant Food Components Endowed with Human Carbonic Anhydrase IX and XII Inhibition

1
Dipartimento di Scienze della Salute, Università “Magna Græcia” di Catanzaro, Campus “S. Venuta”, Viale Europa, 88100 Catanzaro, Italy
2
Net4Science Academic Spin-Off, Università “Magna Græcia” di Catanzaro, Campus “S. Venuta”, Viale Europa, 88100 Catanzaro, Italy
3
Dipartimento di Medicina Sperimentale e Clinica, Università “Magna Græcia” di Catanzaro, Campus “S. Venuta”, Viale Europa, 88100 Catanzaro, Italy
4
Dipartimento NEUROFARBA, Sezione di Scienze Farmaceutiche, Università degli Studi di Firenze, Sesto Fiorentino, 50019 Florence, Italy
*
Author to whom correspondence should be addressed.
These authors contributed equally.
Antioxidants 2020, 9(9), 775; https://doi.org/10.3390/antiox9090775
Received: 10 July 2020 / Revised: 17 August 2020 / Accepted: 18 August 2020 / Published: 21 August 2020
(This article belongs to the Special Issue Antioxidants and Cancer)
The tumor-associated isoenzymes hCA IX and hCA XII catalyze the hydration of carbon dioxide to bicarbonate and protons. These isoforms are highly overexpressed in many types of cancer, where they contribute to the acidification of the tumor environment, promoting tumor cell invasion and metastasis. In this work, in order to identify novel dual hCA IX and XII inhibitors, virtual screening techniques and biological assays were combined. A structure-based virtual screening towards hCA IX and XII was performed using a database of approximately 26,000 natural compounds. The best shared hits were submitted to a thermodynamic analysis and three promising best hits were identified and evaluated in terms of their hCA IX and XII inhibitor activity. In vitro biological assays were in line with the theoretical studies and revealed that syringin, lithospermic acid, and (-)-dehydrodiconiferyl alcohol behave as good hCA IX and hCA XII dual inhibitors. View Full-Text
Keywords: hCA IX and XII; dual inhibitors; molecular modeling studies; in vitro assays hCA IX and XII; dual inhibitors; molecular modeling studies; in vitro assays
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MDPI and ACS Style

Costa, G.; Maruca, A.; Rocca, R.; Ambrosio, F.A.; Berrino, E.; Carta, F.; Mesiti, F.; Salatino, A.; Lanzillotta, D.; Trapasso, F.; Artese, A.; Alcaro, S.; Supuran, C.T. In Silico Identification and Biological Evaluation of Antioxidant Food Components Endowed with Human Carbonic Anhydrase IX and XII Inhibition. Antioxidants 2020, 9, 775. https://doi.org/10.3390/antiox9090775

AMA Style

Costa G, Maruca A, Rocca R, Ambrosio FA, Berrino E, Carta F, Mesiti F, Salatino A, Lanzillotta D, Trapasso F, Artese A, Alcaro S, Supuran CT. In Silico Identification and Biological Evaluation of Antioxidant Food Components Endowed with Human Carbonic Anhydrase IX and XII Inhibition. Antioxidants. 2020; 9(9):775. https://doi.org/10.3390/antiox9090775

Chicago/Turabian Style

Costa, Giosuè, Annalisa Maruca, Roberta Rocca, Francesca A. Ambrosio, Emanuela Berrino, Fabrizio Carta, Francesco Mesiti, Alessandro Salatino, Delia Lanzillotta, Francesco Trapasso, Anna Artese, Stefano Alcaro, and Claudiu T. Supuran 2020. "In Silico Identification and Biological Evaluation of Antioxidant Food Components Endowed with Human Carbonic Anhydrase IX and XII Inhibition" Antioxidants 9, no. 9: 775. https://doi.org/10.3390/antiox9090775

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