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Comput Biol Med. 2013 Nov;43(11):1732-8. doi: 10.1016/j.compbiomed.2013.08.012. Epub 2013 Aug 27.

Computational evaluation on the binding affinity of non-specific lipid-transfer protein-2 with fatty acids.

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Department of Biology, Faculty of Sciences, University of Isfahan, Isfahan, Iran.


A computational study was carried out to identify the structural determinant controlling the affinity, specificity and binding strength of several saturated and unsaturated fatty acids with Oryza sativa (Indica group) nonspecific lipid transfer protein (nsLTP2). Association between the number, position and conformation of hydrophobic patches and lipid binding properties of the protein was evidenced by docking analysis. Binding affinity is influenced by the number of carbon atoms, location of double bonds and hydroxyl group in the acyl chain. The results may direct at developing applications in LTP-mediated transport and controlled release of low molecular weight drugs.


Drug carriers; Fatty acids; Lipid binding proteins; Protein Data Bank

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