QSAR studies of 7-methyljuglone derivatives as antitubercular agents

Abstract

The emergence of multidrug resistance strains of Mycobacterium tuberculosis and the continuing pandemic of tuberculosis (TB) leads to the urgent development of the new potent antitubercular agents. Hence, an effort to develop new and more effective agents to treat TB emphasis was focused on quantification of structureactivity relationship of 7-methyljuglone derivatives. A set of twenty-five 7-methyljuglone derivatives with antitubercular activity were subjected to two-dimensional quantitative structure activity relationship study using various combination of thermodynamic, electronic, and spatial descriptors by the software Vlife Molecular Drug Design suite 3.0. After performing QSAR study, it was found that the model developed by multiple linear regression method (Model I) was more statistically significant in compare to the model developed by principle component regression method (Model II), as Model I having correlation coefficient (r) = 0.9591, coefficient of determination (r 2 ) = 0.8823, Fischer test (F) = 39.7105, q 2 = 0.7871, r 2 SE = 0.2112, q 2 SE = 0.2598, pred_r 2 = 0.4916, pred_r 2 SE = 0.7483 relating to descriptors XA-hydrophobic area and dipole moment which were having significant correlation with biological activity. The predictive power of this model was discerned by taking test series which gave significant statistical results. Thus, this validated model brings important structural insight to aid in the design of novel antitubercular agents.

QSAR Study on Arylthioquinoline Derivatives as Anti-tubercular Agents

“…8 Several QSAR models have been reported for the designing of potent anti-tubercular agents. [9][10][11][12][13][14][15][16][17][18][19][20] As a part of our investigation, for further optimizing the quinolone anti-bacterial against Mycobacterium tuberculosis, the QSAR studies were performed on twenty 3-heteroarylthioquinoline derivatives to assess their antitubercular activity based on their physico-chemical property.…”