Background: The Quantitative structure activity relationship for thirty two novel substituted
quinoxalines was performed for their antitubercular (Mycobacterium tuberculosis H37Rv) and antileptospiral
(Leptospirainterrogans) activities. The quinoxalines were substituted with azetidinones, thiazolidinones
and fluoroquinolones. Several compounds exhibited good activity against both the infections
and they all possess fluoroquinolone moiety with the quinoxaline.
Methods: The models developed showed good linear relationship (r2 = 0.71-0.88), with an internal predictive
ability (q2> 0.61) and good external predictive ability (pred_r2>0.71). The compounds were
separated into a training set on which regression was performed and a test set on which the predictive
ability of the model was tested. Other statistical parameters including Ro2, Ro’2, k, k’ and Z- score
were in the acceptable range.
Results and Conclusion: The descriptors obtained explained the necessity of spatial orientation of atoms
including branching and adjacency, presence of electronegative groups, balance between lipophilic
elements and their binding strengths.