title: Computational evaluation on the binding affinity of non-specific lipid-transfer protein-2 with fatty acids.
abstract: 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.
authors.affiliation: Department of Biology, Faculty of Sciences, University of Isfahan, Isfahan, Iran.
authors.forename: Mojtaba
authors.initials: M
authors.lastname: Tousheh
authors.forename: Mehran
authors.initials: M
authors.lastname: Miroliaei
authors.forename: Ali
authors.initials: A
authors.lastname: Asghar Rastegari
authors.forename: Kamran
authors.initials: K
authors.lastname: Ghaedi
authors.forename: Abolghasem
authors.initials: A
authors.lastname: Esmaeili
authors.forename: Adam
authors.initials: A
authors.lastname: Matkowski
mesh_terms: D000595:Amino Acid Sequence; D001665:Binding Sites; D002352:Carrier Proteins / Q000737:chemistry* / Q000378:metabolism*; D005227:Fatty Acids / Q000737:chemistry* / Q000378:metabolism*; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D008969:Molecular Sequence Data; D012275:Oryza / Q000737:chemistry / Q000378:metabolism; D010940:Plant Proteins / Q000737:chemistry* / Q000378:metabolism*; D011485:Protein Binding; D016415:Sequence Alignment
chemical_list: D002352:Carrier Proteins; D005227:Fatty Acids; C109356:LTP2 protein, plant; D010940:Plant Proteins
keywords: Drug carriers; Fatty acids; Lipid binding proteins; Protein Data Bank