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International Scholarly Research Notices
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2013
/
Article
/
Tab 1
Research Article
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