Quantitative structure-activity relationship (QSAR) for neuroprotective activity of terpenoids.
Neuroprotective activity of thirteen terpenoids on human neuroblastoma SH-SY5Y was evaluated in vitro by using a simulated ischemia model. The protective effects on ischemic damage ranged from 3.0% to 56.5%, and trans-4,11,11-trimethyl-8-methylenebicyclo[7,2,0]undec-4-ene (trans-caryophyllene) showed the highest neuroprotective activity. A quantitative structure-activity relationship (QSAR) model was developed for eleven terpenoids with significant neuroprotective activity using TSAR software. The QSAR study produced two equations with significant predictive values (r(2) and p value) and indicated that the activity was mainly governed by lipophilicity, shape index, and electrostatic property. This QSAR approach can contribute to a better understanding of structural properties of the terpenoids responsible for neuroprotection, and can be useful in predicting the neuroprotective activity of other terpenoids.
Chang
Hyun-Joo
HJ
Korea Food Research Institute, San 46-1, Backhyun, Bundang-gu, Sungnam, Kyonggi-do 463-746, South Korea.
Kim
Hyun Jung
HJ
Chun
Hyang Sook
HS
D045744:Cell Line, Tumor; D002470:Cell Survival / Q000187:drug effects; D006801:Humans; D007511:Ischemia / Q000473:pathology; D008954:Models, Biological; D015394:Molecular Structure; D018696:Neuroprotective Agents / Q000737:chemistry / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship; D013729:Terpenes / Q000737:chemistry / Q000494:pharmacology
D018696:Neuroprotective Agents; D013729:Terpenes