title: QSAR studies of paeonol analogues for inhibition of platelet aggregation.
abstract: 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.
authors.affiliation: Department of Biotechnology, Indian Institute of Technology Madras, Chennai 600036, India. mukeshd@iitm.ac.in
authors.forename: Mukesh
authors.initials: M
authors.lastname: Doble
authors.forename: S
authors.initials: S
authors.lastname: Karthikeyan
authors.forename: P A
authors.initials: PA
authors.lastname: Padmaswar
authors.forename: K G
authors.initials: KG
authors.lastname: Akamanchi
mesh_terms: 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
chemical_list: D000098:Acetophenones; D016861:Cyclooxygenase Inhibitors; C013638:paeonol; D051545:Cyclooxygenase 1