Molecular Mechanism of Selective Binding of Pharmacodynamic Active BVOCs Substance Group with Bovine β-Lactoglobulin / 中国生物化学与分子生物学报

ABSTRACT

Headspace-solid phase microextraction/gas chromatography-mass spectrometry (HS-SPME/GC-MS) were used to analyze the interaction between the β-lactoglobulin (β-LG) and the botany volatile organic compounds (BVOCs) from pomelo peel to screen out the pharmacodynamic active BVOCs substance group. The selective binding effect between β-LG and BVOCs was analyzed by quantitative recovery of BVOCs, and the binding parameters were calculated. Then, the molecular model of BVOCs binding with β-LG was established by molecular docking and spectroscopic method, and the molecular mechanism of interaction between pharmacodynamic active BVOCs and β-LG was discussed from the perspective of omics. The results showed that dipentene (Dt), linalylacetate (La) and nootkatone (Nt) of BVOCs were selected by HS-SPME/GC-MS by the interaction of β-LG and BVOCs substance group. Parameter calculation showed that β-LG had the strongest affinity with Nt, but the binding force was not strong, and the affinity for La was the weakest. The affinity of β-LG to Dt was weak, but the binding force was the strongest, with a binding rate of 54. 66%, indicating that the selective binding strength of β-LG with the pharmacodynamic active BVOCs depended on the chemical structure of BVOCs molecules. The β-LG preferred to bind to the aldehyde and ketone BVOCs molecules containing carbonyl oxygen structure. The molecular model of β-LG and BVOCs group (Dt, La, Nt) was established to evaluate the binding position of BVOCs group (Dt, La, Nt) on β-LG. The loosening, extension and conformational change of β-LG secondary structure caused by the introduction of BVOCs are the result of van der Waals force, hydro-phobicity and hydrogen bonding. This study provides a new method for screening pharmacodynamic active BVOCs from the perspective of whole substance group of BVOCs, and provides a useful reference for investigating the binding mechanism between pharmacodynamic active BVOCs and functional protein molecules from the perspective of omics.