Abstract
Integrated bioinformatic approaches to drug discovery exploit computational techniques to examine the flow of information from genome to structure to function. Informatics is being be used to accelerate and rationalize the process of antimycobacterial drug discovery and design, with the immediate goals to identify viable drug targets and produce a set of critically evaluated protein target models and corresponding set of probable lead compounds. Bioinformatic approaches are being successfully used for selection and prioritization of putative mycobacterial drug target genes; computational modelling and x-ray structure validation of protein targets with drug lead compounds; simulated docking and virtual screening of potential lead compounds; and lead validation and optimization using structure-activity and structurefunction relationships. Active sites can be identified, characterizing patterns of conserved residues and, where relevant, predicting catalytic residues, thus providing information to aid the design of selective and efficacious pharmacophores. In this review, we describe selected recent progress in antimycobacterial drug design, illustrating the strengths and limitations of current structural bioinformatic approaches as tools in the fight against tuberculosis.
Keywords: tuberculosis, structural bioinformatics, mycobacteria, virtual screening, structure-based drug design
Current Pharmaceutical Design
Title: Structural Bioinformatic Approaches to the Discovery of New Antimycobacterial Drugs
Volume: 10 Issue: 26
Author(s): Katherine Kantardjieff and Bernhard Rupp
Affiliation:
Keywords: tuberculosis, structural bioinformatics, mycobacteria, virtual screening, structure-based drug design
Abstract: Integrated bioinformatic approaches to drug discovery exploit computational techniques to examine the flow of information from genome to structure to function. Informatics is being be used to accelerate and rationalize the process of antimycobacterial drug discovery and design, with the immediate goals to identify viable drug targets and produce a set of critically evaluated protein target models and corresponding set of probable lead compounds. Bioinformatic approaches are being successfully used for selection and prioritization of putative mycobacterial drug target genes; computational modelling and x-ray structure validation of protein targets with drug lead compounds; simulated docking and virtual screening of potential lead compounds; and lead validation and optimization using structure-activity and structurefunction relationships. Active sites can be identified, characterizing patterns of conserved residues and, where relevant, predicting catalytic residues, thus providing information to aid the design of selective and efficacious pharmacophores. In this review, we describe selected recent progress in antimycobacterial drug design, illustrating the strengths and limitations of current structural bioinformatic approaches as tools in the fight against tuberculosis.
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Cite this article as:
Kantardjieff Katherine and Rupp Bernhard, Structural Bioinformatic Approaches to the Discovery of New Antimycobacterial Drugs, Current Pharmaceutical Design 2004; 10 (26) . https://dx.doi.org/10.2174/1381612043383205
DOI https://dx.doi.org/10.2174/1381612043383205 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
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