Table 3. Molecular Docking Results of Meldrum’s Acid Derivatives^a.

			protein–ligand interaction
compounds	IC50 (μM)	DS (kcal/mol)	ligand atom	receptor atom	interaction	distance
7i	4.63	–8.62	O15	NE2-GLN279	HBA	3.06
			O16	NH1-ARG442	HBA	3.08
7b	20.61	–6.90	O16	NE2-GLN279	HBA	2.90
7j	23.98	–6.83	O15	NE2-GLN279	HBA	3.09
7c	27.82	–6.44	O16	NE2-GLN279	HBA	2.92
7k	28.52	–5.83	O53	NH2-ARG213	HBA	3.01
7h	29.62	–4.51	O16	NE2-GLN279	HBA	3.16
			6-ring	6-ring-TYR158	π–π	3.86
7g	32.19	–4.32	O15	NE2-GLN279	HBA	3.01
			6-ring	CB-ARG315	π-H	3.63
7d	37.04	–3.39	O16	NE2-GLN279	HBA	3.10
7e	39.86	–3.30	O16	NE2-GLN279	HBA	3.09
			C55	6-ring-PHE178	π-H	3.96
7f	41.42	–3.11	O16	NH1-ARG213	HBA	3.49
			O16	NH2-ARG213	HBA	3.38
7a	46.43	–3.09	O16	NH1-ARG442	HBA	2.70
5b	80.21	–2.56	O42	NE2-GLN279	HBA	2.96

^aDS = docking score, HBA = hydrogen bond acceptor, and HBD = hydrogen bond donor.