title: Mechanism evaluation of the interactions between flavonoids and bovine serum albumin based on multi-spectroscopy, molecular docking and Q-TOF HR-MS analyses.
abstract: The mechanism of interactions between a flavonoid glycoside (linarin) and 6 flavonoids with various hydroxyl and methoxyl substituents (luteolin, apigenin, acacetin, tricin, 5,3',4'-trihydroxy-6,7-dimethoxyflavone, and 5,7,4'-trihydroxy-6,3',5'-trimethoxyflavone) and bovine serum albumin (BSA) were investigated by multi-spectroscopy, molecular docking, and quadrupole (Q)-time of flight (TOF) high resolution (HR) mass spectrometry (MS). Fluorescence spectra and molecular docking predicted that each of the flavonoids had only one probable binding site inside the hydrophobic cleft of BSA. The binding constants appeared to correlate positively with the number of hydroxyl groups, and negatively with the number of methoxyl groups. In addition, hydroxyls on ring B bound more easily with BSA than those on ring A. The change in conformation of BSA after binding suggested that the quenching mechanism was static quenching combined with nonradiative energy transfer. The results of Q-TOF HR-MS were consistent with fluorescence quenching and molecular docking.
authors.affiliation: Zhengzhou University School of Pharmaceutical Science, Ke Xue Da Dao 100, Zhengzhou 450001, PR China; Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Ke Xue Da Dao 100, Zhengzhou 450001, PR China.
authors.forename: Ling
authors.initials: L
authors.lastname: Fu
authors.affiliation: Zhengzhou University School of Pharmaceutical Science, Ke Xue Da Dao 100, Zhengzhou 450001, PR China; Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Ke Xue Da Dao 100, Zhengzhou 450001, PR China.
authors.forename: Yiqun
authors.initials: Y
authors.lastname: Sun
authors.affiliation: Zhengzhou University School of Pharmaceutical Science, Ke Xue Da Dao 100, Zhengzhou 450001, PR China; Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Ke Xue Da Dao 100, Zhengzhou 450001, PR China.
authors.forename: Lina
authors.initials: L
authors.lastname: Ding
authors.affiliation: Zhengzhou University School of Pharmaceutical Science, Ke Xue Da Dao 100, Zhengzhou 450001, PR China; Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Ke Xue Da Dao 100, Zhengzhou 450001, PR China.
authors.forename: Yangyang
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Zhengzhou University School of Pharmaceutical Science, Ke Xue Da Dao 100, Zhengzhou 450001, PR China; Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Ke Xue Da Dao 100, Zhengzhou 450001, PR China.
authors.forename: Zhen
authors.initials: Z
authors.lastname: Gao
authors.affiliation: Zhengzhou University School of Pharmaceutical Science, Ke Xue Da Dao 100, Zhengzhou 450001, PR China; Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Ke Xue Da Dao 100, Zhengzhou 450001, PR China.
authors.forename: Zhen
authors.initials: Z
authors.lastname: Wu
authors.affiliation: Zhengzhou University School of Chemistry and Molecular Engineering, Ke Xue Da Dao 100, Zhengzhou 450001, PR China.
authors.forename: Shaomin
authors.initials: S
authors.lastname: Wang
authors.affiliation: Zhengzhou University School of Pharmaceutical Science, Ke Xue Da Dao 100, Zhengzhou 450001, PR China; Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Ke Xue Da Dao 100, Zhengzhou 450001, PR China.
authors.forename: Wen
authors.initials: W
authors.lastname: Li
authors.affiliation: Zhengzhou University School of Pharmaceutical Science, Ke Xue Da Dao 100, Zhengzhou 450001, PR China; Collaborative Innovation Center of New Drug Research and Safety Evaluation, Henan Province, Ke Xue Da Dao 100, Zhengzhou 450001, PR China. Electronic address: zzubyf@126.com.
authors.forename: Yuefeng
authors.initials: Y
authors.lastname: Bi
mesh_terms: D047310:Apigenin / Q000737:chemistry*; D001665:Binding Sites; D004735:Energy Transfer; D047309:Flavones / Q000737:chemistry*; D005419:Flavonoids / Q000737:chemistry*; D006900:Hydroxylation; D047311:Luteolin / Q000737:chemistry*; D013058:Mass Spectrometry; D062105:Molecular Docking Simulation; D011485:Protein Binding; D012710:Serum Albumin, Bovine / Q000737:chemistry*; D013050:Spectrometry, Fluorescence
chemical_list: D047309:Flavones; D005419:Flavonoids; D012710:Serum Albumin, Bovine; D047310:Apigenin; C017769:tricin; D047311:Luteolin; C023717:acacetin
keywords: 5,3′,4′-Trihydroxy-6,7-dimethoxyflavone (CAS 34334-69-5); 5,7,4′-Trihydroxy-6,3′,5′-trimethoxyflavone (CAS 76015-42-4); Acacetin (PubChem CID: 5280442); Apigenin (PubChem CID: 5280443); Bovine serum albumin; Flavonoids; Linarin (PubChem CID: 5317025); Luteolin (PubChem CID: 5280445); Molecular docking; Multi-spectroscopy; Protein binding; Q-TOF HR-MS; Tricin (PubChem CID: 5281702)