Table 3.

Molecular docking results of top curcumin hits from AutoDock and analyzed in LigPlot⁺

Compound	Binding energy (kcal/mol)	Inhibition constant (µM)	Final intermolecular energy (kcal/mol)	Electrostatic energy (kcal/mol)	vdW + Hbond + desolv energy (kcal/mol)	Hydrogen bonds	Residues involved
CID 124072	− 7.41	3.72	− 9.66	− 0.28	− 9.38	3	Asn261, Lys137, Ser265
CID 6441419	− 7.19	5.40	− 9.72	− 0.19	− 9.53	3	Arg270, Tyr185(2)
CID 5469424	− 6.93	7.39	− 9.71	− 0.27	− 9.44	1	Arg270