@article {74, title = {QSAR Study on Arylthioquinoline Derivatives as Anti-tubercular Agents}, journal = {Pharmacology, Toxicology and Biomedical Reports}, volume = {1}, year = {2015}, month = {6th May, 2015}, pages = {81-86}, type = {Original Article}, chapter = {81}, abstract = {

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{\textquoteright}2m=0.714\>0.5; Δ r2m=0.039\<0.2k{\textquoteright}=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.

}, keywords = {3-heteroarylthioquinolinederivatives, Anti-tubercular agents, Quantitative structure activity relationship, Tuberculosis.}, doi = {10.5530/PTB.1.2.8}, author = {Veerasamy Ravichandran and Sivadasan Shalini and Krishnamoorthi Venaktes Kumar and Rajak Harish and Krishnan Suresh Kumar} }