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Predictive models for nucleoside bisubstrate analogs as inhibitors of siderophore biosynthesis in Mycobacterium tuberculosis: pharmacophore mapping and chemometric QSAR study.

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Year: 2011 Volume: 15 Issue: 1

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Predictive models for nucleoside bisubstrate analogs as inhibitors of siderophore biosynthesis in Mycobacterium tuberculosis: pharmacophore mapping and chemometric QSAR study.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Tawari, Nilesh R. Degani, Mariam S.
Description	Country affiliation: India Author Affiliation: Tawari NR ( Department of Pharmaceutical Sciences and Technology, Institute of Chemical Technology, Matunga (E), Mumbai, 400019, India.)
Abstract	Inhibitors of aryl acid adenylating enzymes (AAAE), known as MbtA, involved in siderophore biosynthesis in Mycobacterium tuberculosis, are being explored as potential antitubercular agents. In this article, we report the development of a robust pharmacophore model and investigation of structure-activity relationship of several nucleoside bisubstrate analogs reported as MbtA inhibitors. The developed pharmacophore model revealed the importance of two hydrogen bond donors and one hydrogen bond acceptor features. Furthermore, it was found that an aromatic ring at the distal part of molecule away from the two aromatic rings of adenyl moiety is a critical requirement for the tight binding of inhibitor. The generated pharmacophore-based alignment was used to derive a predictive atom-based 3D-QSAR model for training set (r (2) = 0.97, SD = 0.23, F = 310.6, N = 48) and test set (Q (2) = 0.71, RMSE = 0.65, Pearson-R = 0.85, N = 15). Structure-activity relationship investigation further revealed that bulky substitutions at the C-6 position of adenyl moiety is detrimental to activity, while hydrophobic substitutions can be tolerated at C-2 position. Taken together, the PLS-generated QSAR regression cubes along with developed pharmacophore model provide a qualitative picture of the active site and can be used as a powerful tool for the rational modification of bisubstrate inhibitors of MbtA in search of better antitubercular agents. Furthermore, a three-class classification chemometric QSAR model was developed using molecular descriptors for the prediction of whole-cell activity which could be used in the predictive layer for screening of compounds before synthesis.
File Format	HTM / HTML
ISSN	13811991
Issue Number	2
Volume Number	15
e-ISSN	1573501X
Journal	Molecular Diversity
Language	English
Publisher	Springer
Publisher Date	2011-05-01
Publisher Place	Netherlands
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Molecular Biology Antitubercular Agents Models, Molecular Mycobacterium Tuberculosis Drug Effects Nucleosides Quantitative Structure-activity Relationship Siderophores Antagonists & Inhibitors Algorithms Chemistry Pharmacology Drug Design Electrons Hydrophobic And Hydrophilic Interactions Ions Molecular Dynamics Simulation Metabolism Biosynthesis Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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