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. 2021 Dec 21;7(1):1380–1394. doi: 10.1021/acsomega.1c06017

Table 3. Binding Parameters of Selected Quinoxalines with Human ACE2 and SARS-CoV-2 Spike RBD Proteins.

	binding with ACE2		binding with spike RBD
compounds	K_D value^a (μM)	energy^b (kcal/mol)	K_D value^a(μM)	energy^b (kcal/mol)
4aa	5891.00 ± 1674.28	NC^c	1000.45 ± 760.90	NC^c
4ca	3.67 ± 0.66	–38.4377	15.48 ± 1.14	–26.2545
4ha	237.90 ± 57.28	NC	135.25 ± 17.75	NC
4ad	4.02 ± 2.03	–28.8546	8.16 ± 1.34	–22.9192

^a

K_D means equilibrium dissociation constant of compounds with protein by BLI binding assay.

^b

Energy is the calculated CDOCKER interaction energy.

^c

NC means not computed.