. 2022 Mar 5;28(4):82. doi: 10.1007/s00894-022-05059-1

Table 2.

Amino acid analysis of the candidate compounds against SARS-CoV-2-binding site on the human ACE2. The bold amino acids are critical amino acids on ACE2 binding according to the crystal structure analysis of the SARS-CoV-2 complex with the ACE2

Small molecule drug name	Binding residues on human ACE2		KD (∆G_nonelec(kcal mol⁻¹)
Small molecule drug name	Non-hydrogen bond	Hydrogen bond	KD (∆G_nonelec(kcal mol⁻¹)
Luteolin	Phe40, Trp349, Asp350, Gly352, Lys353, Phe389, Phe390, Arg393	Glu37, Gly354, Asp382, Leu391	−8.8
Chrysin	Phe40, Ala99, Trp69, Leu100, Asn103, Phe390,	Asp350, Gly352, Arg393	−8.4