Naringenin as a Dual-Target Modulator of RAGE–NF-κB Signaling and Aβ Fibrillization in Alzheimer's Disease: Integrated Computational and Experimental Analyses

This repository contains the complete set of structural bioinformatics, molecular dynamics (MD) simulation trajectories, and thermodynamic analysis datasets supporting the manuscript titled "Naringenin as a Dual-Target Modulator of RAGE–NF-κB Signaling and Aβ Fibrillization in Alzheimer's Disease: Integrated Computational and Experimental Analyses". The data is characterized as follows: SIDs_all_replicates.zip: This zipped file comprises Simulation Interaction Diasgrams (SIDs) for all the replicates. MMGBSA_all_replicates.xlsx: This file includes details about the endpoint thermodynamic calculations used to assess complex stability. RD_all_replicates.xlsx: This file summarizes individual energetic contributions to identify critical binding hotspots.