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. 2022 Nov 30;7(49):44603–44619. doi: 10.1021/acsomega.2c02446

Table 7. Molecular Docking Results of Angiotensin-Converting Enzyme Inhibitorsa.

  pharmacodynamics
distribution
absorption
excretion
ligand ACE renin albumin α1GlycP1 PEPT1 PEPT2 OATP1
lisinopril (reference ligand) 0.66            
ligand X (reference ligand)   0.04          
bendroflumethiazide 0.07 0.13 0.12 0.22 0.11 0.87 0.31
chlorthalidone 0.47 0.10 0.17 0.67 0.45 0.46 0.40
indapamide 0.14 0.37 1.07 0.12 0.33 0.07 0.34
losartan 0.19 1.51   1.03 0.31 0.65 0.93
valsartan 0.31 3.53 1.41 0.44 0.31 0.23 0.76
nifedipine 0.83 0.98 4.02 2.27 1.55 2.15 4.90
amlodipine 1.44 1.50   4.14 4.46   7.79
ramipril 0.41 1.49 2.27 0.50 0.99 0.36 0.70
enalapril 1.17 2.14 0.41 0.99 4.53 0.56 3.45
lisinopril 1.43 1.69 0.89 1.84 2.67 1.72 4.62
mitraphylline 0.17 0.10 0.96 0.07 0.22 2.02 0.19
8-hydroxytricetin 7-glucuronide 0.06 0.26 0.08 1.12 0.12 0.05 0.15
oleanolic acid 0.13 0.08 0.04 0.06 0.01 0.50 0.09
verbascoside 0.18 0.41 0.11 1.42 0.15 3.29 0.01
rutin 0.10 0.35 0.09 0.34 0.56 0.05 0.08
corilagin 0.02 0.35 0.49 0.21 0.04 1.45 0.53
reserpine 2.00 0.49 1.80     2.98 0.21
vincamine 0.39 0.09 7.33 0.81 1.53 3.85 0.78
coreximine 0.68 4.82 1.74 2.22 1.03 0.31 1.31
kaempferol 1.28 4.83 0.49 0.78 1.56 1.01 2.48
quercitrin 0.20 0.54 1.62 0.28 0.43 0.78 0.45
apigenin 1.38 4.21 0.42 0.79 1.43 0.58 1.87
astragalin 0.23 0.96 0.41 1.33 0.63 4.70 0.82
aucubin 1.42 4.18 7.94 3.39 7.81 1.33  
adenosine 6.69   9.99   9.67 3.79  
caffeic acid     1.42       8.83
tryptophan 9.54 5.80   9.24      
subaphyllin 8.70         9.54 4.59
estragole     5.85        
α-linolenic acid   8.09   9.13   8.32  
a

Binding affinities are presented as dissociation constants (Kd) in μM. Dissociation constants of reference ligands of corresponding proteins and selected antihypertensive drugs are also presented.