A Structure–Activity Relationship Study of Naphthoquinone Derivatives as Antitubercular Agents Using Molecular Modeling Techniques

Abstract Tuberculosis (TB) is one of the major causes of death worldwide. Mycobacterium tuberculosis, the leading causative agent of TB, is responsible for the morbidity and mortality of a large population worldwide. In view of above and as a part of our effort to develop new and potent anti-TB agents, a series of substituted naphthoquinone derivatives were subjected to molecular modeling using various feature selection methods. The statistically significant best 2D-QSAR model having correlation coefficient \(r^{2} = 0.8643\) and cross-validated squared correlation coefficient \(q^{2}= 0.7138\) with external predictive ability of \(\hbox {pred}{\_}r^{2} = 0.7420\) was developed by SA-PLS, and group-based QSAR model having \(r^{2} = 0.7964\) and \(q^{2} = 0.7550\) with \(\hbox {pred}{\_}r^{2} = 0.7293\) was developed by SA-PLS. Further analysis using three-dimensional QSAR techniq...
Source: Interdisciplinary Sciences, Computational Life Sciences - Category: Bioinformatics Source Type: research