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, apigeni

SUBMITTER: Rocha ECMD 

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

REPOSITORIES: biostudies-literature