Fig. 9 | Scientific Reports

Fig. 9

From: Explainable machine learning identifies immune-inflammatory biomarkers and therapeutic candidates in drug-resistant epilepsy

Fig. 9The alternative text for this image may have been generated using AI.

Docking of prasugrel–P2RY12 (4NTJ) and pentamidine–IL1B (4G6J) complexes. Binding pockets, 2D interactions, and RMSD trajectories demonstrated stable protein–ligand conformations, with equilibrium reached within ~ 20 ns and sustained stability across the 100 ns simulations.

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