QSAR Study on Arylthioquinoline Derivatives as Anti-tubercular Agents

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Abstract
Pharmacology, Toxicology and Biomedical Reports,2015,1,2,81-86.
Published:6th May, 2015
Type:Original Article

QSAR Study on Arylthioquinoline Derivatives as Anti-tubercular Agents

Veerasamy Ravichandran*1, Sivadasan Shalini1, Krishnamoorthi Venaktes Kumar1, Rajak Harish2 and Krishnan Suresh Kumar3

1Unit of Pharmaceutical Chemistry, Faculty of Pharmacy, AIMST University, Semeling – 08100, Kedah, Malaysia.

2SLT Institute of Pharmaceutical Sciences, Guru Ghasidas University, Bilaspur, India.

3Medicinal chemistry research Laboratory, KMCH College of Pharmacy, Coimbatore, India.

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'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.