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具有IX和XII因子抑制作用的抗氧化食品成分的计算机模拟鉴定及生物学评价

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

作者信息

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

机构信息

Dipartimento di Scienze della Salute, Università "Magna Græcia" di Catanzaro, Campus "S. Venuta", Viale Europa, 88100 Catanzaro, Italy.

Net4Science Academic Spin-Off, Università "Magna Græcia" di Catanzaro, Campus "S. Venuta", Viale Europa, 88100 Catanzaro, Italy.

出版信息

Antioxidants (Basel). 2020 Aug 21;9(9):775. doi: 10.3390/antiox9090775.

DOI:10.3390/antiox9090775
PMID:32825614
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7555330/
Abstract

The tumor-associated isoenzymes CA IX and CA 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 CA IX and XII inhibitors, virtual screening techniques and biological assays were combined. A structure-based virtual screening towards CA IX and XII was performed using a database of approximately 26,000 natural compounds. The best shared were submitted to a thermodynamic analysis and three promising best were identified and evaluated in terms of their CA 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 CA IX and CA XII dual inhibitors.

摘要

肿瘤相关同工酶CA IX和CA XII催化二氧化碳水合形成碳酸氢根和质子。这些同工型在多种癌症中高度过表达，在肿瘤环境酸化过程中发挥作用，促进肿瘤细胞侵袭和转移。在本研究中，为了鉴定新型CA IX和XII双重抑制剂，将虚拟筛选技术与生物学检测相结合。使用一个约有26000种天然化合物的数据库对CA IX和XII进行基于结构的虚拟筛选。筛选出的最佳化合物进行热力学分析，并鉴定出三种有前景的最佳化合物，并对其CA IX和XII抑制活性进行评估。体外生物学检测结果与理论研究一致，表明紫丁香苷、紫草素和（-）-脱氢二松柏醇是良好的CA IX和CA XII双重抑制剂。

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