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Investigation of the interaction between Chrysoeriol and xanthine oxidase using computational and in vitro approaches
Liu, Yan1; Han, Chenggang1; Lu, Tao1; Liu, Yi1; Chen, Hao1; Yang, Can1; Tu, Yanbei2; Li, Yanfang3
2021-11-01
Source PublicationInternational journal of biological macromolecules
ISSN0141-8130
Volume190Pages:463-473
Abstract

Xanthine oxidase (XO) plays a vital role in inducing hyperuricemia and increasing the level of superoxide free radicals in blood, and is proved as an important target for gout. Chrysoeriol (CHE) is a natural flavone with potent XO inhibitory activity (IC50 = 2.487 ± 0.213 μM), however, the mechanism of interaction is still unclear. Therefore, a comprehensive analysis of the interaction between CHE and XO was accomplished by enzyme kinetics, isothermal titration calorimetry (ITC), multi-spectroscopic methods, molecular simulation and ADMET. The results showed that CHE acted as a rapid reversible and competitive-type XO inhibitor and its binding to XO was driven by hydrogen bonding and hydrophobic interaction. Moreover, CHE exhibited a strong fluorescence quenching effect through a static quenching procedure and induced conformational changes of XO. Its binding pattern with XO was revealed by docking study and the binding affinity to XO was enhanced by the interactions with key amino acid residues in the active pocket of XO. Further, CHE showed good stability and pharmacokinetic behavior properties in molecule dynamic simulation and ADMET prediction. Overall, this study shed some light on the mechanism of interaction between CHE and XO, also provided some valuable information concerning the future therapeutic application of CHE as natural XO inhibitor.

KeywordChrysoeriol Isothermal Titration Calorimetry Molecular Simulations Spectroscopy Xanthine Oxidase
DOI10.1016/j.ijbiomac.2021.08.231
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaBiochemistry & Molecular Biology ; Chemistry ; Polymer Science
WOS SubjectBiochemistry & Molecular Biology ; Chemistry, Applied ; Polymer Science
WOS IDWOS:000710136100001
Scopus ID2-s2.0-85118597871
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Cited Times [WOS]:1   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Corresponding AuthorLi, Yanfang
Affiliation1.School of Chemical Engineering, Sichuan University, Chengdu, 610065, China
2.State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Taipa, 999078, Macao
3.School of Chemical Engineering, Sichuan University, Chengdu, 610065, China
Recommended Citation
GB/T 7714
Liu, Yan,Han, Chenggang,Lu, Tao,et al. Investigation of the interaction between Chrysoeriol and xanthine oxidase using computational and in vitro approaches[J]. International journal of biological macromolecules,2021,190:463-473.
APA Liu, Yan,Han, Chenggang,Lu, Tao,Liu, Yi,Chen, Hao,Yang, Can,Tu, Yanbei,&Li, Yanfang.(2021).Investigation of the interaction between Chrysoeriol and xanthine oxidase using computational and in vitro approaches.International journal of biological macromolecules,190,463-473.
MLA Liu, Yan,et al."Investigation of the interaction between Chrysoeriol and xanthine oxidase using computational and in vitro approaches".International journal of biological macromolecules 190(2021):463-473.
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