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JAC Advance Access originally published online on November 25, 2003
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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


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