Natural Anthraquinones as Promising MAPK3 Inhibitors for Complementary Cancer Therapy

Objective. MAPK3 activates several nuclear transcription factors, including c-Jun and c-fos, by phosphorylating its downstream cytoplasmic protein, thereby contributing to cell proliferation survival. Different carcinomas’ initiation, progression, cancer metastasis, drug resistance have been associated with overexpression. Given the need for new potent inhibitors, this study aimed explore potential of anthraquinones (AQs) as organic compounds capable inhibiting MAPK3. Methods. Using AutoDock 4.0 software, binding affinity 21 AQs receptor’s active site was evaluated. were ranked based on their ΔGbinding values site, highest rankings receiving most favorable scores. The Discovery Studio Visualizer tool used demonstrate interaction modes between highest-ranked catalytic site. Furthermore, a 100-nanosecond molecular dynamics (MD) computer simulation performed assess stability docked pose enzyme inhibitor identified in study. Results. emodin-8-glucoside, aloe-emodin 8-glucoside, pulmatin, rhodoptilometrin, hypericin ATP cleft noteworthy, < − 10 kcal/mol. In addition, pulmatin found inhibition constant at picomolar concentration. According our results, emodin-8-glucoside within achieved stable state after 70 ns. other words, root mean square deviation (RMSD) graph indicated 70–100 ns timeframe. Conclusion. Inhibition may therapeutic treatment.