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Predicted 3D binding modes of aloe-emodin to the cell membrane. (A) The binding of aloe-emodin to peptidoglycan is driven by four hydrogen bonds with H6, H10, O1, and O2. The binding energy is 1425.7789 kJ/mol. (B) The binding of aloe-emodin to LPS is driven by three hydrogen bonds H6, H7, and H10. The binding energy is -1945.2531 kJ/mol.
