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Journal of Pharmacology and Toxicology
  Year: 2011 | Volume: 6 | Issue: 5 | Page No.: 493-504
DOI: 10.3923/jpt.2011.493.504
2D Qsar Study of 7-Methyljuglone Derivatives: An Approach to Design Anti Tubercular Agents
M.C. Sharma and Smita Sharma

Abstract:
Antitubercular activity of 7-methyljuglone derivatives series were subjected to quantitative structure activity relationship analysis with an attempt to derive and understand a correlation between the biological activity as dependent variable and various descriptors as independent variables. Several statistical regression expressions were obtained using multiple linear regression analysis. The QSAR models were generated using 19 compounds. The predictive ability of the resulting QSAR models was evaluated employing the leave one-out method of cross validation. Several statistical regression expressions were obtained using multiple linear regression analysis. The analysis of best resulted in the following 2-D model which suggests that pIC50 = [-0.025] MR+[0.278] StrE+[0.028] p+[3.04459] HOMO, n = 19, r = 0.87961, r2 = 0.81048, variance = 0.0805, SD = 0.4324, F = 85.78. The study suggested that substitution of group at R1 and R3 position on naphthoquinones ring with hydrophobic nature and low bulkiness are favorable for the antitubercular activity in the concerned microbes. The quantitative structure activity relationship study provides important structural insights in designing of potent antitubercular agents.
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How to cite this article:

M.C. Sharma and Smita Sharma, 2011. 2D Qsar Study of 7-Methyljuglone Derivatives: An Approach to Design Anti Tubercular Agents. Journal of Pharmacology and Toxicology, 6: 493-504.

DOI: 10.3923/jpt.2011.493.504

URL: https://scialert.net/abstract/?doi=jpt.2011.493.504

 
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