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

0560515 - MBÚ 2023 RIV DE eng J - Článek v odborném periodiku
Galvez-Rodriguez, A. - Ferino-Perez, A. - Rodriguez-Riera, Z. - Guerra, I.R. - Řeha, David - Minofar, Babak - Jauregui-Haza, U. J.
Explaining the interaction of mangiferin with MMP-9 and NF- k beta: a computational study.
Journal of Molecular Modeling. Roč. 28, č. 9 (2022), č. článku 266. ISSN 1610-2940. E-ISSN 0948-5023
Institucionální podpora: RVO:61388971
Klíčová slova: Anti-cancer activity * Mangiferin * Natural bond analysis * Molecular docking * qm * mm
Obor OECD: Microbiology
Impakt faktor: 2.2, rok: 2022
Způsob publikování: Omezený přístup
https://link.springer.com/article/10.1007/s00894-022-05260-2

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-kappa beta 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-kappa beta 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.
Trvalý link: https://hdl.handle.net/11104/0333473