Molecular interaction summary of top compound with different TLR4 proteins.

Compounds	Target protein	B.E (kcal mol−1)	Interacting amino acids	Nature of interactions
8d	Human TLR4	−9.0	SER183, SER184, LYS230, ASP181, HIS179, LEU212, SER207, PHE263	H-bond, π–π T-shaped, π–alkyl, π–cation, π–anion, π–sulfur, van der Waals
8e	Human TLR4	−8.7	SER183, SER184, LYS230, ASP181, HIS179, LEU212, PHE263, SER207	H-bond, π–π T-shaped, π–alkyl, π–cation, π–anion, π–sulfur, van der Waals
6i	Human TLR4	−8.5	PHE144, ILE146, GLY147, LEU138, LEU117	H-bond, π–sigma, π–alkyl, van der Waals