W. R. Medeiros, M. M. C. Ferreira, "A SAR Study of Bacterial Haloalkane Dehalogenase Present in Microbes with Biotechnological Potential". Rio de Janeiro, RJ, Brazil, 22-25/11/2004: The 2nd Brazilian Symposium on Medicinal Chemistry: Current Trends in Drug Discovery and Development. Abstract Book, (2004) 61. Poster S2-93. Session 2 (S2): Medicinal Chemistry of Organic Synthesis and Natural Products.

Key words: dehalogenase, SAR, environment
Some microbes produce haloalkane dehalogenases,  enzymes which cleave the carbon-halogen bond,  and  they  are  important to the
environment because haloalkanes are toxic to most of living creatures. These bacteria metabolize the haloalkanes,  and use the carbon
generated as a source of growth, and also reduce their toxicity.  Knowing which molecular properties of haloalkanes are important for
the catabolic pathways, it might be possible to better explore the biotechnological potential of such microbes.  In the present work,  ab
initio calculations (HF/3-21G) were carried out for  17 haloalkanes  to obtain several electronic,  steric,  lipophylic  and  polarizability
descriptors, and the chemometric methods PCA,  SIMCA and KNN were used to access which of them can contribute to explain  the
biological activity  of  dehalogenases that are present  in  two  different  types  of  bacterium,  Xantobacter  autotrophicus  GJ10  and
Pseudomonas sp, E4M.  PCA on autoscaled data using five selected variables (LogP,  Hardness,  LUMO,  Vib.  Energy and Volume)
with two principal components (85% of total variance) cluster the enzymes according to their activity. The are classified as active and
non-active by KNN and SIMCA.
 
 

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