Supporting data for: In Silico Identification of Novel Phytochemicals Targeting Canine Melanoma on Homology-Modeled Proteins

Canine melanoma lacks experimental structures for key drug targets PI3Kalpha and MEK1. We generated homology models, validated with SAVES, and screened 13 ligands using Glide extra precision docking. Binding affinities were refined with MM-GBSA calculations. Molecular dynamics simulations assessed RMSD and RMSF. The homology models exhibited good stereochemical quality. Luteolin showed balanced dual-target binding. Molecular dynamics revealed RMSD values within 2-3 Angstrom and RMSF below 2 Angstrom at binding residues. ADME profiling indicated favorable drug-like properties with no Lipinski violations. Luteolin represents a potential dual inhibitor with balanced binding affinity and stable complex dynamics in silico, warranting further experimental evaluation.