Anti-Inflammatory Potential of Beesioside O: Target Prediction, Docking Studies, and Molecular Dynamics

TL;DR

This study explores how Beesioside O, a natural compound, may reduce inflammation by examining its effects on cells and using computational methods.

Contribution

The study reveals new anti-inflammatory mechanisms of Beesioside O and proposes its potential as a therapeutic agent.

Findings

Beesioside O inhibits the expression of iNOS and COX-2 mRNA in macrophages.

It regulates ERK phosphorylation, suggesting involvement in anti-inflammatory signaling.

Molecular simulations and derivative testing support its structural and functional potential.

Abstract

Triterpenoids with diverse structural features have shown considerable potential as pharmaceutical precursors for anti-inflammatory therapies. Beesioside O (BO), a representative triterpenoid (cycloartane triterpene saponin), has previously been reported to exhibit notable anti-HIV and anticancer activities. However, its anti-inflammatory mechanisms have not been fully elucidated. In this study, we investigated the anti-inflammatory activity and underlying molecular mechanisms of BO in LPS-induced RAW264.7 macrophages. In addition, NP AI Engine predictions, molecular docking, density functional theory (DFT) calculations, and molecular dynamics simulations were conducted to characterize the anti-inflammatory properties of BO further. The experimental results indicated that BO inhibited the mRNA expression levels of iNOS and COX-2. Moreover, it can regulate the phosphorylation of ERK at 3 h. Potential signaling pathways and targets were subsequently analyzed. The structural and electronic properties of BO were calculated using the B3LYP/6-311+G (d,p) basis set. The BO–ERK2 kinase complex was also constructed for simulation. Furthermore, a BO derivative was prepared through hydrolysis followed by acylation, and its anti-inflammatory activity was evaluated. Overall, this study provides deeper insight into the anti-inflammatory effects of BO and supports its potential for further development as an anti-inflammatory agent.

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