QSAR studies of paeonol analogues for inhibition of platelet aggregation.
Various paeonol analogues were synthesized and tested in vitro as inhibitors of platelet aggregation. Structural properties (or descriptors) of paeonol analogues were calculated and the structure-activity relationships were determined. Several multiple linear and nonlinear regression models and back-propagation neural network model were tested and the latter using relative positive charge, hydration energy, and hydrophilic factor as inputs gave the best data fitting with R2 = 0.89 and q(pre)2 = 0.66. The correlation coefficient between antiplatelet inhibition activity with an interaction energy between the paeonol compounds with COX-1 enzyme is only 0.39.
Doble
Mukesh
M
Department of Biotechnology, Indian Institute of Technology Madras, Chennai 600036, India. mukeshd@iitm.ac.in
Karthikeyan
S
S
Padmaswar
P A
PA
Akamanchi
K G
KG
D000098:Acetophenones / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D051545:Cyclooxygenase 1 / Q000378:metabolism; D016861:Cyclooxygenase Inhibitors / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology; D015394:Molecular Structure; D010974:Platelet Aggregation / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship
D000098:Acetophenones; D016861:Cyclooxygenase Inhibitors; C013638:paeonol; D051545:Cyclooxygenase 1