Molecular Docking and Quantum Mechanical Studies on Pelargonidin-3-Glucoside as Renoprotective ACE Inhibitor
Table 1
Molecular and ADME properties of compounds.
Molecular weight (in gms)
H-bond acceptor
H-bond donor
Solubility (mg/mL)
Molar refractivity
TPSA
AutoDock scores
FlexX scores
Hex scores
Pelargonidin- 3-glucoside
433.385
9
7
0.676
0.521
106.2712
173.21
8.7
−27.7
−359.5
Perindopril (commercial drug)
368.467
6
2
0.9
0.02928
96.176
95.9
5.2
−27.3
−239.2
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