Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

In Silico Identification and Biological Evaluation of Antioxidant Food Components Endowed with IX and XII hCA Inhibition

Version 1 : Received: 10 July 2020 / Approved: 11 July 2020 / Online: 11 July 2020 (02:30:03 CEST)

A peer-reviewed article of this Preprint also exists.

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 IX and XII hCA Inhibition. Antioxidants 2020, 9, 775. 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 IX and XII hCA Inhibition. Antioxidants 2020, 9, 775.

Journal reference: Antioxidants 2020, 9, 775
DOI: 10.3390/antiox9090775

Abstract

The tumour-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 for the acidification of the tumor environment promoting the 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 26000 natural compounds. The best shared hits were submitted to a thermodynamic analysis and 3 promising best hits were identified and evaluated in terms of their hCA IX and XII inhibitor activity. In vitro biological assays are 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.

Subject Areas

hCA IX and XII; dual inhibitors; molecular modeling studies; in vitro assays

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