Table 4. Binding Affinity and RMSD of Monocarbonyl Curcuminoids-Related Analogues with Target Proteins.

compound name	PubChem IDs	binding affinity (kcal/mol)	RMSD	H-bond interactions
PRAP1 (1uk0)
1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol	14818664	–7.38	1.3	Asp B139, Lys B141
monocarbonyl curcumin	969516	–6.73	2.7	Lys B126, Lys B3, Ser B121
3,5-dibenzyloxybenzyl bromide	2761019	–6.43	2.2	Lys B3
ethyl 2-benzylidene-3-oxobutanoate	5376216	–5.89	1.6	Lys B3
CASP3 (6zfl)
monocarbonyl curcumin	969516	–8.56	1.9	Arg A56, Leu A97
3,5-dibenzyloxybenzyl bromide	2761019	–8.32	1.2	Phe A96, Leu A97
1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol	14818664	–7.92	2.1	Leu A97
ethyl 2-benzylidene-3-oxobutanoate	5376216	–6.48	1.6	Phe A96, Leu A97