Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study

Mangiferin is a glycosylated xanthone widely distributed in nature, which exhibits wide pharmacological activities, highlighting its anti-cancer properties. Mangiferin interferes with inflammation, lipid, and calcium signaling, which selectively inhibits multiple NFkB target genes as interleukin-6,...

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Bibliographic Details
Published in:Journal of molecular modeling 2022-09, Vol.28 (9), p.266-266, Article 266
Main Authors: Gálvez-Rodríguez, Andy, Ferino-Pérez, Anthuan, Rodríguez-Riera, Zalua, Rodeiro Guerra, Idania, Řeha, David, Minofar, Babak, Jáuregui-Haza, Ulises J.
Format: Article
Language:English
Subjects:
Anticancer properties
Cancer
Characterization and Evaluation of Materials
Charge transfer
Chemistry
Chemistry and Materials Science
Computational chemistry
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Deoxyribonucleic acid
DNA
Interleukins
Lipids
Matrix metalloproteinases
Molecular Medicine
Original Paper
Theoretical and Computational Chemistry
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Summary:Mangiferin is a glycosylated xanthone widely distributed in nature, which exhibits wide pharmacological activities, highlighting its anti-cancer properties. Mangiferin interferes with inflammation, lipid, and calcium signaling, which selectively inhibits multiple NFkB target genes as interleukin-6, tumor necrosis factor, plasminogen, and matrix metalloproteinase, among others. In this work, the interactions of this polyphenol with MMP-9 and NF-κβ are characterized by using computational chemistry methods. The results show MMP-9 inhibition by mangiferina is characterized for the interact with the catalytic Zn atom through a penta-coordinate structure. It is also demonstrated through a strong charge transfer established between mangiferin and Zn in the QM/MM study. Concerning the mangiferin/NF-κβ system, the 92.3% of interactions between p50 sub-unity and DNA are maintained with a binding energy of − 8.04 kcal/mol. These findings indicate that mangiferin blocks the p50-p65/DNA interaction resulting in the loss of the functions of this hetero-dimeric member and suggesting inhibition of the cancer progression. Graphical abstract Experimental results concerning the anti-cancer properties of mangiferin show that this natural compound can inhibit selectively MMP-9 and NF-ƙβ. Although the anti-tumor properties of mangiferin are well defined, its molecular mechanisms of actions are not described. In this work, a computational study is carried out to characterize the interactions of mangiferin with these molecular targets. The results obtained corroborate the anti-proliferative and anti-apoptotic activity of mangiferin and provide a depiction of its mechanisms of action.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-022-05260-2