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  3. Vol. 1 No. 2 (2018): International Pharmacy Acta
  4. Original Research article

ISSN: 2645-3258

International Pharmacy Acta
Vol. 1 No. 2 (2018)

QSAR Modeling of COX-2 Inhibitory Activity of Thiazinan, Benzthiazinan and Benzdiazinan Derivatives

  • Sara Akbarpour Avini
  • Tannaz Zebardast
  • Zahra Hajimahdi
  • Afshin Zarghi

International Pharmacy Acta, Vol. 1 No. 2 (2018), , Page 190-197
https://doi.org/10.22037/ipa.v1i2.21052 Published 17 June 2018

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Abstract

COX-2 inhibitory activities of some thiazinan, benzdiazinan and benzthiazinan derivatives were modeled by quantitative structure–activity relationship (QSAR) with stepwise-multiple linear regression (SW-MLR) method. The built model was robust and predictive with correlation coefficient (R2) of 0.840 for training and 0.522 for test groups. The quality of the model was evaluated by leave-one out (LOO) cross validation and LOO correlation coefficient (Q2) was 0.639. We also investigated a leverage approach for defining of applicability domain of model. According to QSAR model results, COX-2 inhibitory activity of selected data set had correlation with VE3_Dzm (Logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by mass), GATS6c (geometrical structure of the considered molecules in a complex way) and GATS5i (Geary autocorrelation of lag 5 weighted by ionization potential) descriptors which derived from their structures.

Keywords:
  • COX-2 inhibitors
  • Thiazinan
  • Benzdiazinan
  • Benzthiazinan
  • Multiple linear regression
  • QSAR
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How to Cite

Akbarpour Avini, S., Zebardast, T., Hajimahdi, Z., & Zarghi, A. (2018). QSAR Modeling of COX-2 Inhibitory Activity of Thiazinan, Benzthiazinan and Benzdiazinan Derivatives. International Pharmacy Acta, 1(2), 190-197. https://doi.org/10.22037/ipa.v1i2.21052
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