Code for Integrated In Vivo and In Silico Analysis Reveals Aframomum Melegueta Neuroprotection Against LPS-Induced Memory Impairment Through TLR4/MD-2 Modulation

Abstract

Manuscript Submission Release (v1.0.0) This repository contains the source code and computational model supporting the findings of our study: "Integrated In Vivo and In Silico Analysis Reveals Aframomum Melegueta Neuroprotection Against LPS-Induced Memory Impairment Through TLR4/MD-2 Modulation" Contents: Molecular Dynamics Simulation Jupyter Notebook: Notebook containing full codes for simulation, processed trajectories for RMSD, RMSF, Binding Energy, and PCA analysis. Systems Neuropharmacology Model: Python implementation (Jupyter Notebook) of the differential equation framework modeling the NF-κB/Cytokine axis and Synaptic Rebound. Reproducibility: Self-contained environments to reproduce the Figures in the Results section. Usage: Please refer to README.md for instructions and the option to view code via Google Colab. Citation: If you use this code, please cite both the code DOI and the associated publication: Code: Oladele, T. S., Iteire, K. A., Ogunmiluyi, O. E., Adebisi, K. A., Siyanbade, A. J., Sulaiman, K. A., Leko, B. J., & Ijomone, O. M. (2026). Code for Integrated In Vivo and In Silico Analysis Reveals Aframomum Melegueta Neuroprotection Against LPS-Induced Memory Impairment Through TLR4/MD-2 Modulation (v1.0.0). Zenodo. https://doi.org/10.5281/zenodo.18487283