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High-Throughput Molecular Modeling and Evaluation of the Anti-Inflammatory Potential of Acai Constituents against NLRP3 Inflammasome.

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.

SUBMITTER: Rocha ECMD

PROVIDER: S-EPMC11311378 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature

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High-Throughput Molecular Modeling and Evaluation of the Anti-Inflammatory Potential of Açaí Constituents against NLRP3 Inflammasome.

Rocha Elaine Cristina Medeiros da ECMD Rocha João Augusto Pereira da JAPD da Costa Renato Araújo RA Costa Andreia do Socorro Silva da ADSSD Barbosa Edielson Dos Santos EDS Josino Luiz Patrick Cordeiro LPC Brasil Luciane do Socorro Nunes Dos Santos LDSNDS Vendrame Laura Fernanda Osmari LFO Machado Alencar Kolinski AK Fagan Solange Binotto SB Brasil Davi do Socorro Barros DDSB

International journal of molecular sciences 20240725 15

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 (<i>Euterpe oleracea</i> 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 NL ...[more]

PMID: 39125681

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Project description:BackgroundSepsis is an excessive inflammatory response to an infection that fails to return to homeostasis. It occurs frequently in patients following a primary infection or injury and is one of the most common causes of mortality in hospitalized patients. However, there is currently no specific and effective therapy for the management of sepsis. Previous findings have suggested that cinnamon and cinnamon extracts have anti-inflammatory and anti-oxidative activities and therefore, may be effective in treating sepsis.MethodsIn the present study, Escherichia coli was injected into mice to induce sepsis. Hematoxylin and eosin staining was used to investigate the influence of cinnamyl alcohol on histological changes including heart, liver, lung, and kidney tissues. Western blotting and real-time polymerase chain reaction (RT-PCR) were applied to measure the levels of NLRP3 inflammasome. The levels of interleukin (IL)-1β and IL-18 in the serum were detected with enzyme-linked immunosorbent assay (ELISA) method.ResultsAdministration of cinnamyl alcohol by gavage effectively reduced the mortality of septic mice (70% survival), compared to untreated septic mice (50% survival). The histological findings indicated that cinnamyl alcohol reduced the inflammatory reaction in the liver, heart, lungs, and kidneys of the septic mice. In the circulatory system, the concentrations of the inflammatory cytokines IL-1β and IL-18 were significantly decreased by cinnamyl alcohol administration compared to the untreated septic group. Western blot analysis and quantitative polymerase chain reaction (qPCR) demonstrated that cinnamyl alcohol decreased the expression of apoptosis-associated speck-like protein containing a C-terminal caspase recruitment domain (ASC), nucleotide-binding oligomerization domain-like receptor 3 (NLRP3), and caspase-1 in the liver, heart, lungs, and kidneys of the mice, suggesting that cinnamyl alcohol alleviated sepsis syndrome via the NLRP3 inflammasome pathway.ConclusionsCinnamyl alcohol may be a novel therapeutic candidate for the treatment of sepsis syndrome.

Dataset Information

High-Throughput Molecular Modeling and Evaluation of the Anti-Inflammatory Potential of Acai Constituents against NLRP3 Inflammasome.

Publications

High-Throughput Molecular Modeling and Evaluation of the Anti-Inflammatory Potential of Açaí Constituents against NLRP3 Inflammasome.

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