Skip Navigation


JAC Advance Access originally published online on November 25, 2003
This Article
Right arrow Full Text Freely available
Right arrow FREE Full Text (PDF) Freely available
Right arrow All Versions of this Article:
53/1/65    most recent
dkh014v1
Right arrow Alert me when this article is cited
Right arrow Alert me if a correction is posted
Services
Right arrow Email this article to a friend
Right arrow Similar articles in this journal
Right arrow Similar articles in ISI Web of Science
Right arrow Similar articles in PubMed
Right arrow Alert me to new issues of the journal
Right arrow Add to My Personal Archive
Right arrow Download to citation manager
Right arrow Search for citing articles in:
ISI Web of Science (21)
Right arrowRequest Permissions
Right arrow Disclaimer
Google Scholar
Right arrow Articles by García-García, A.
Right arrow Articles by Borrás, R.
Right arrow Search for Related Content
PubMed
Right arrow PubMed Citation
Right arrow Articles by García-García, A.
Right arrow Articles by Borrás, R.
Social Bookmarking
Add to CiteULike   Add to Connotea   Add to Del.icio.us  
What's this?


Journal of Antimicrobial Chemotherapy (2004) 53, 65-73
© 2004 The British Society for Antimicrobial Chemotherapy

New agents active against Mycobacterium avium complex selected by molecular topology: a virtual screening method

Ángeles García-García1, Jorge Gálvez1,*, Jesus-Vicente de Julián-Ortiz2, Ramón García-Domenech1, Carlos Muñoz3, Remedios Guna1,3 and Rafael Borrás3

1 Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València, 46100 Burjassot, Valencia; 2 Institut de Química Computacional, Universitat de Girona, 17071 Girona; 3 Departamento de Microbiología, Facultad de Medicina y Odontología, Universitat de València, Av. Blasco Ibáñez 15, 46010 Valencia, Spain

Received 27 March 2003; returned 18 July 2003; revised 25 September 2003; accepted 3 October 2003

Objectives: In order to select new drugs and to predict their in vitro activity against Mycobacterium avium complex (MAC), new quantitative structure–activity relationship (QSAR) models were developed.

Methods: The activities against MAC of 29 structurally heterogeneous drugs were examined by means of linear discriminant analysis (LDA) and multilinear regression analysis (MLRA) by using topological indices (TI) as structural descriptors. In vitro antimycobacterial activities were determined by a broth microdilution method with 7H9 medium.

Results: The topological model obtained successfully classifies over 80% of compounds as active or inactive; consequently, it was applied in the search for new molecules active against MAC. From among the selected candidates demonstrating in vitro activity, aflatoxin B1, benzalkonium chloride and pentamidine stand out, with MIC50s between 4 and 32 mg/L.

Conclusion: The method described in this work is able to select molecules active against MAC.

Keywords: MAC, QSAR studies, topological indices

* Corresponding author. Tel: +34-963-544-891; Fax: +34-963-544-892; E-mail: jorge.galvez{at}uv.es


Add to CiteULike CiteULike   Add to Connotea Connotea   Add to Del.icio.us Del.icio.us    What's this?


This article has been cited by other articles:


Home page
 Antimicrob. Agents Chemother.Home page
N. Mahmoudi, R. Garcia-Domenech, J. Galvez, K. Farhati, J.-F. Franetich, R. Sauerwein, L. Hannoun, F. Derouin, M. Danis, and D. Mazier
New Active Drugs against Liver Stages of Plasmodium Predicted by Molecular Topology
Antimicrob. Agents Chemother., April 1, 2008; 52(4): 1215 - 1220.
[Abstract] [Full Text] [PDF]

Home page
 J Antimicrob ChemotherHome page
N. Mahmoudi, J.-V. de Julian-Ortiz, L. Ciceron, J. Galvez, D. Mazier, M. Danis, F. Derouin, and R. Garcia-Domenech
Identification of new antimalarial drugs by linear discriminant analysis and topological virtual screening
J. Antimicrob. Chemother., March 1, 2006; 57(3): 489 - 497.
[Abstract] [Full Text] [PDF]

Home page
 J Antimicrob ChemotherHome page
R. Guna, C. Munoz, V. Dominguez, A. Garcia-Garcia, J. Galvez, J.-V. de Julian-Ortiz, and R. Borras
In vitro activity of linezolid, clarithromycin and moxifloxacin against clinical isolates of Mycobacterium kansasii
J. Antimicrob. Chemother., June 1, 2005; 55(6): 950 - 953.
[Abstract] [Full Text] [PDF]

Home page
 J Biomol ScreenHome page
A. Garcia-Garcia, J. Galvez, J. V. de Julian-Ortiz, R. Garcia-Domenech, C. Munoz, R. Guna, and R. Borras
Search of Chemical Scaffolds for Novel Antituberculosis Agents
J Biomol Screen, April 1, 2005; 10(3): 206 - 214.
[Abstract] [PDF]


Disclaimer:
Please note that abstracts for content published before 1996 were created through digital scanning and may therefore not exactly replicate the text of the original print issues. All efforts have been made to ensure accuracy, but the Publisher will not be held responsible for any remaining inaccuracies. If you require any further clarification, please contact our Customer Services Department.