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. 2023 Oct 17;28(20):7131. doi: 10.3390/molecules28207131

Table 2.

Molecular interactions between ACE inhibitors and the N-terminal of ACE1.

ACE Inhibitors Docked Energy (kcal/mol) Specific Amino Acids for Hydrophobic Interactions
Procyanidin −9.7 GLN-259,LYS-489,HIS-491,TYR-498,LYS-432,THR-358,TYR-186,ASP-393,HIS-361,GLU-389,ALA-334,ARG-500,TYR-501,TYR-498
Quercetin −7.7 TYR-501,TYR-498,HIS-491,GLN-259,GLY-382,ARG-381,ARG-90,TRY-369,
ALA-334,HIS-361,SER-357
Isoquercitrin −9.7 GLN-259,LYS-432,HIS-491,ARG-500,GLU-389,ASP-393,HIS-331,HIS-361,SER-333,GLU-362,TYR-369,ARG-381,ARG-500,HIS-491,TRP-198,THR-97,TYR-186,TYR-111
Resveratrol −7.0 ARG-381,GLN-259,LYS-489,ARG-500,GLN-81,GLN-444
Homoorientin −8.0 HIS-365,ALA-334,ALA-332,SER-357,GLY-382,ARG-381,ARG-500,
TYR-501,TYR-424,HIS-491,GLN-259
Orientin −8.5 ARG-381,PRO-385,ALA-334,ASP-393,TRP-201,ASN-203,SER-100,THR-97,
TRP-201,GLN-259,LYS-432,ARG-96,GLY-93,ARG-89
Isovitexin −8.5 ALA-334,TYR-369,PRO-385,ARG-500,TYR-501,SER-35,GLN-62,TYR-24,ARG-90,ALA-101,ARG-96,TYR-197,SER-200,ASN-203,GLN-81
Puerarin −7.9 HIS-365,ALA-334,HIS-331,TYR-424,ARG-90,THR-97,ALN-81,GLN-259,SER-200
Vitexin −7.5 GLN-259,TYR-498,TRP-201,TYR-501,HIS-331,TYR-186,TYR-338,ARG-108
Cianidanol −7.6 SER-260,GLU-431,TYR-498,HIS-491,SER-200,TYR-338,SER-61,ARG-96