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Molecules 2018, 23(9), 2348; https://doi.org/10.3390/molecules23092348

QSAR Study of N-Myristoyltransferase Inhibitors of Antimalarial Agents

1
Departamento de Química, Universidade Federal de Lavras, Lavras 37200-000, Brazil
2
Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove 50005, Czech Republic
3
Biomedical Research Center, University Hospital Hradec Kralove, Hradec Kralove 50005, Czech Republic
4
Center for Basic and Applied Research, University Hradec Kralove, Hradec Kralove 50005, Czech Republic
*
Authors to whom correspondence should be addressed.
Received: 12 August 2018 / Revised: 6 September 2018 / Accepted: 12 September 2018 / Published: 13 September 2018
(This article belongs to the Special Issue QSAR and QSPR: Recent Developments and Applications)
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Abstract

Malaria is a disease caused by protozoan parasites of the genus Plasmodium that affects millions of people worldwide. In recent years there have been parasite resistances to several drugs, including the first-line antimalarial treatment. With the aim of proposing new drugs candidates for the treatment of disease, Quantitative Structure–Activity Relationship (QSAR) methodology was applied to 83 N-myristoyltransferase inhibitors, synthesized by Leatherbarrow et al. The QSAR models were developed using 63 compounds, the training set, and externally validated using 20 compounds, the test set. Ten different alignments for the two test sets were tested and the models were generated by the technique that combines genetic algorithms and partial least squares. The best model shows r2 = 0.757, q2adjusted = 0.634, R2pred = 0.746, R2m = 0.716, ∆R2m = 0.133, R2p = 0.609, and R2r = 0.110. This work suggested a good correlation with the experimental results and allows the design of new potent N-myristoyltransferase inhibitors. View Full-Text
Keywords: malaria; N-myristoyltransferase; drug development; QSAR; mosquito-borne protozoal infection malaria; N-myristoyltransferase; drug development; QSAR; mosquito-borne protozoal infection
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Santos-Garcia, L.; de Mecenas Filho, M.A.; Musilek, K.; Kuca, K.; Ramalho, T.C.; da Cunha, E.F.F. QSAR Study of N-Myristoyltransferase Inhibitors of Antimalarial Agents. Molecules 2018, 23, 2348.

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