Journal
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
Volume 44, Issue 7, Pages 2847-2853Publisher
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2008.12.015
Keywords
7-Methyljuglone; Antitubercular activity; QSAR study; Combinatorial protocol in multiple linear regression (CP-MLR); PLS; MODEL (MOlecular DEscriptor Lab) descriptors
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Funding
- INSA, New Delhi
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The antitubercular activity and cytotoxicity of juglone derivatives were analyzed with the topological and molecular surface features from a web-based server, MODEL (MOlecular DEscriptor Lab). Analysis of the structural features in conjunction with the biological endpoints in Combinatorial Protocol in Multiple Linear Regression led to the identification of seven descriptors for modeling the activity and six descriptors for that of the toxicity of the compounds. Analysis of these descriptors in PLS highlighted their relative significance in modulating the biological response. They suggested that structures with compact molecular arrangement, partial positive surface areas and increased autocorrelation with small lag values may lead to better antitubercular activity. (C) 2008 Elsevier Masson SAS. All rights reserved.
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