02463nas a2200229 4500008004100000245007400041210006900115260001800184300001000202490000600212520169100218653004101909653002701950653004901977653001802026100002802044700002302072700003602095700001802131700002802149856005602177 2015 eng d00aQSAR Study on Arylthioquinoline Derivatives as Anti-tubercular Agents0 aQSAR Study on Arylthioquinoline Derivatives as Antitubercular Ag c6th May, 2015 a81-860 v13 a

Aim: The major issue for many anti-tubercular agents is the resistance of Mycobacterium tuberculosis strains. Quinoline compounds serve as anti-mycobacterial agents with encouraging anti-tubercular activity. The main aim of this study is to develop 2D QSAR models for a series of arylthioquinoline to predict their ideal characteristics as potential anti-tubercular agents. Materials and Methods: Used CS Chem Office 2004 and Molecular Modeling Pro 6.1.0 software for modeling and models development. Some of the statistical parameters were calculated by using QSARINS (HYPERLINK "http:// www.qsar.it/"www.qsar.it). We have used MLR techniques to develop QSAR models. The developed QSAR models were found to be statistically significant based on internal and external validation parameters. Results: The significance and predictive ability of the developed QSAR model was confirmed as it satisfied the following conditions: r2=0.817>0.6; CCCtr=0.899>0.85; q2LOO=0.729>0.5; pred_r2=0.922>0.6; pred_r2se=0.186; CCCpred=0.907>0.85; r2m=0.753>0.5; r'2m=0.714>0.5; Δ r2m=0.039<0.2k'=0.966; k=1.014 (0.850.5; q2LMO=0.650>0.5. The major outcome of this study is that the density of the molecules significantly influences the anti-tubercular activity of novel arylthioquinoline derivatives. Conclusion: It can be concluded that the proposed models explained the relationship of the density of arylthioquinolines with their anti-tubercular activity and these can be used as guidance for synthesis of new anti-tubercular agents.

10a3-heteroarylthioquinolinederivatives10aAnti-tubercular agents10aQuantitative structure activity relationship10aTuberculosis.1 aRavichandran, Veerasamy1 aShalini, Sivadasan1 aKumar, Krishnamoorthi, Venaktes1 aHarish, Rajak1 aKumar, Krishnan, Suresh uhttp://ptbreports.org/article/2015/1/2/105530ptb128