Modeling of cyclooxygenase-2 and 5-lipooxygenase inhibitory activity of apoptosis-inducing agents potentially useful in prostate cancer chemotherapy: Derivatives of diarylpyrazole

Abstract

The structure-activity models of the twenty derivatives for COX-2 and ten derivatives of 1,5-diarylpyrazole for 5-LOX inhibitory activity have been investigated using Combinatorial Protocol in Multiple Linear Regression (CP-MLR) with topological descriptors which were calculated from DRAGON software. Among the descriptor classes considered collectively in the study the COX-2 inhibitory activity was, however, correlated with topological (TOPO) and Galvez topological charge indices (GVZ). Modified Burden eigenvalues (BCUT) and 2D autocorrelations (2DAUTO) classes of descriptors have shown correlation to 5-LOX inhibitory activity. The developed models and participating descriptors in them have suggested that the substitutional modification in the diarylpyrazole moiety may have sufficient scope in optimization of prevailing inhibitory activities of these analogues.

Keywords::

• QSAR
• dragon descriptors
• CP-MLR approach
• 1,5-diarylpyrazole derivatives

Acknowledgements

PP thanks CSIR, New Delhi, India for the financial support in the form of Junior Research Fellowship.

Declaration of interest: The authors report no conflicts of interest. The authors alone are responsible for the content and writing of the paper.