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- Title
High-Throughput Molecular Modeling and Evaluation of the Anti-Inflammatory Potential of Açaí Constituents against NLRP3 Inflammasome.
- Authors
Rocha, Elaine Cristina Medeiros da; Rocha, João Augusto Pereira da; da Costa, Renato Araújo; Costa, Andreia do Socorro Silva da; Barbosa, Edielson dos Santos; Josino, Luiz Patrick Cordeiro; Brasil, Luciane do Socorro Nunes dos Santos; Vendrame, Laura Fernanda Osmari; Machado, Alencar Kolinski; Fagan, Solange Binotto; Brasil, Davi do Socorro Barros
- Abstract
The search for bioactive compounds in natural products holds promise for discovering new pharmacologically active molecules. This study explores the anti-inflammatory potential of açaí (Euterpe oleracea Mart.) constituents against the NLRP3 inflammasome using high-throughput molecular modeling techniques. Utilizing methods such as molecular docking, molecular dynamics simulation, binding free energy calculations (MM/GBSA), and in silico toxicology, we compared açaí compounds with known NLRP3 inhibitors, MCC950 and NP3-146 (RM5). The docking studies revealed significant interactions between açaí constituents and the NLRP3 protein, while molecular dynamics simulations indicated structural stabilization. MM/GBSA calculations demonstrated favorable binding energies for catechin, apigenin, and epicatechin, although slightly lower than those of MCC950 and RM5. Importantly, in silico toxicology predicted lower toxicity for açaí compounds compared to synthetic inhibitors. These findings suggest that açaí-derived compounds are promising candidates for developing new anti-inflammatory therapies targeting the NLRP3 inflammasome, combining efficacy with a superior safety profile. Future research should include in vitro and in vivo validation to confirm the therapeutic potential and safety of these natural products. This study underscores the value of computational approaches in accelerating natural product-based drug discovery and highlights the pharmacological promise of Amazonian biodiversity.
- Subjects
NLRP3 protein; MOLECULAR dynamics; ACAI palm; DRUG discovery; MOLECULAR docking
- Publication
International Journal of Molecular Sciences, 2024, Vol 25, Issue 15, p8112
- ISSN
1661-6596
- Publication type
Article
- DOI
10.3390/ijms25158112