Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed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

Giosuè Costa
ORCID logo ,
Annalisa Maruca
ORCID logo ,
Roberta Rocca
ORCID logo ,
Francesca Alessandra Ambrosio
ORCID logo ,
Emanuela Berrino
ORCID logo ,
Fabrizio Carta
ORCID logo ,
Francesco Mesiti
ORCID logo ,
Alessandro Salatino
,
Delia Lanzillotta
ORCID logo ,
Francesco Trapasso
,
Anna Artese
,
Stefano Alcaro
* ,
Claudiu T. Supuran
ORCID logo
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.

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.

Keywords

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

Subject

Chemistry and Materials Science, Food Chemistry

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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