TY - JOUR T1 - QSAR Study on Arylthioquinoline Derivatives as Anti-tubercular Agents JF - Pharmacology, Toxicology and Biomedical Reports Y1 - 2015 A1 - Veerasamy Ravichandran A1 - Sivadasan Shalini A1 - Krishnamoorthi Venaktes Kumar A1 - Rajak Harish A1 - Krishnan Suresh Kumar KW - 3-heteroarylthioquinolinederivatives KW - Anti-tubercular agents KW - Quantitative structure activity relationship KW - Tuberculosis. AB -

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.

VL - 1 IS - 2 ER -