Fig. 10 | Scientific Reports

Fig. 10

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

Fig. 10The alternative text for this image may have been generated using AI.

MD simulations of prasugrel–P2RY12 and pentamidine–IL1B. RMSF plots showed localized flexibility outside the binding pockets, while interaction-fraction profiles confirmed persistent hydrogen bonds and hydrophobic contacts. Both complexes maintained stable drug–protein interactions throughout 100 ns trajectories, supporting docking-derived binding stability.

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