Computational Prioritisation of Nigerian Medicinal Plant Phytochemicals Targeting the TLR4–MD-2 Complex in Microbial Translocation–Driven Inflammation

This dataset contains the computational outputs from a structure-based virtual screening study identifying phytochemical modulators of the human TLR4–MD-2 complex from Nigerian medicinal plants. The study employed a tiered workflow comprising LigPrep ligand preparation, Glide Extra Precision (XP) molecular docking and Prime MM-GBSA binding free energy rescoring.
Contents
Docking_Results.xlsx: Complete docking scores (XP GScore, Glide GScore, Docking Score), heavy atom counts, and ligand efficiency values for all 92 compounds (145 prepared structures), including the reference ligand LP5 (2 structures).
MMGBSA_Results.xlsx: Prime MM-GBSA binding free energies (ΔG_bind) for the top-ranked compounds.
Poses/: PDB-format coordinates of the top-ranked docked poses (rosmarinic acid, luteolin 7-O-glucoside, pinoresinol, luteolin-7-O-glucuronide, and curcumin) within the MD-2 hydrophobic pocket.
Methods
Protein: Human TLR4–MD-2 complex (PDB: 2Z65).
Software: Schrödinger Suite (LigPrep, Glide XP, Prime MM-GBSA); BIOVIA Discovery Studio Visualizer (interaction diagrams). 

This dataset supports the manuscript "Computational Prioritization of Nigerian Medicinal Plant Phytochemicals Targeting the TLR4–MD-2 Complex in Microbial Translocation–Driven Inflammation"