title: The interaction of flavonoid-lysozyme and the relationship between molecular structure of flavonoids and their binding activity to lysozyme.
abstract: In this work, the interactions of twelve structurally different flavonoids with Lysozyme (Lys) were studied by fluorescence quenching method. The interaction mechanism and binding properties were investigated. It was found that the binding capacities of flavonoids to Lys were highly depend on the number and position of hydrogen, the kind and position of glycosyl. To explore the selectivity of the bindings of flavonoids with Lys, the structure descriptors of the flavonoids were calculated under QSAR software package of Cerius2, the quantitative relationship between the structures of flavonoids and their binding activities to Lys (QSAR) was performed through genetic function approximation (GFA) regression analysis. The QSAR regression equation was K(A) = 37850.460 + 1630.01Dipole +3038.330HD-171.795MR. (r = 0.858, r(CV)(2) = 0.444, F((11,3)) = 7.48), where K(A) is binding constants, Dipole, HD and MR was dipole moment, number of hydrogen-bond donor and molecular refractivity, respectively. The obtained results make us understand better how the molecular structures influencing their binding to protein which may open up new avenues for the design of the most suitable flavonoids derivatives with structure variants.
authors: Department of Chemistry, Zhengzhou University, Zhengzhou, China. yangran@zzu.edu.cn
authors: Ran
authors: R
authors: Yang
authors: Lanlan
authors: L
authors: Yu
authors: Huajin
authors: H
authors: Zeng
authors: Ruiling
authors: R
authors: Liang
authors: Xiaolan
authors: X
authors: Chen
authors: Lingbo
authors: L
authors: Qu
mesh_terms: D000818:Animals; D001665:Binding Sites; D004735:Energy Transfer; D005419:Flavonoids / Q000737:chemistry* / Q000378:metabolism*; D009113:Muramidase / Q000378:metabolism*; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D013050:Spectrometry, Fluorescence
chemical_list: D005419:Flavonoids; D009113:Muramidase