title: Structure-activity relationship study between baicalein and wogonin by spectrometry, molecular docking and microcalorimetry.
abstract: Flavones (e.g. baicalein and wogonin) extensively used worldwide in food preparation and traditional medicine. In this study, a systematically comparative study of their structure-activity relationships (SAR) on their interaction with BSA, antioxidant activity and antibacterial activity has been carried out by spectrometry, molecular docking and microcalorimetry. Our results show that the skeleton structure of flavones, the number of hydroxyl groups, the type of functional group, conjugated system and the steric hindrance may be responsible for their different biological activity. These findings not only would lay a scientific foundation for discovering and designing flavones-based food and drug, may also help us to understanding the structure-activity relationship between flavones at the molecular level.
authors.affiliation: Hubei Collaborative Innovation Center for Rare Metal Chemistry, Hubei Key Laboratory of Pollutant Analysis & Reuse Technology, Department of Chemistry, Hubei Normal University, Huangshi 435002, PR China.
authors.forename: Bao
authors.initials: B
authors.lastname: Tu
authors.affiliation: Hubei Collaborative Innovation Center for Rare Metal Chemistry, Hubei Key Laboratory of Pollutant Analysis & Reuse Technology, Department of Chemistry, Hubei Normal University, Huangshi 435002, PR China.
authors.forename: Rong-Rong
authors.initials: RR
authors.lastname: Li
authors.affiliation: Hubei Collaborative Innovation Center for Rare Metal Chemistry, Hubei Key Laboratory of Pollutant Analysis & Reuse Technology, Department of Chemistry, Hubei Normal University, Huangshi 435002, PR China.
authors.forename: Zhi-Juan
authors.initials: ZJ
authors.lastname: Liu
authors.affiliation: Hubei Collaborative Innovation Center for Rare Metal Chemistry, Hubei Key Laboratory of Pollutant Analysis & Reuse Technology, Department of Chemistry, Hubei Normal University, Huangshi 435002, PR China.
authors.forename: Zhi-Feng
authors.initials: ZF
authors.lastname: Chen
authors.affiliation: Hubei Collaborative Innovation Center for Rare Metal Chemistry, Hubei Key Laboratory of Pollutant Analysis & Reuse Technology, Department of Chemistry, Hubei Normal University, Huangshi 435002, PR China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Ouyang
authors.affiliation: Hubei Collaborative Innovation Center for Rare Metal Chemistry, Hubei Key Laboratory of Pollutant Analysis & Reuse Technology, Department of Chemistry, Hubei Normal University, Huangshi 435002, PR China. Electronic address: yjhu@263.net.
authors.forename: Yan-Jun
authors.initials: YJ
authors.lastname: Hu
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry / Q000494:pharmacology; D000975:Antioxidants / Q000737:chemistry; D002151:Calorimetry / Q000379:methods*; D004926:Escherichia coli / Q000187:drug effects / Q000378:metabolism; D044950:Flavanones / Q000737:chemistry*; D047309:Flavones / Q000737:chemistry; D008958:Models, Molecular; D062105:Molecular Docking Simulation / Q000379:methods*; D011487:Protein Conformation; D013057:Spectrum Analysis / Q000379:methods*; D013329:Structure-Activity Relationship
chemical_list: D000900:Anti-Bacterial Agents; D000975:Antioxidants; D044950:Flavanones; D047309:Flavones; C006680:baicalein; C085514:wogonin
keywords: Antibacterial activity; Antioxidant activity; Baicalein; Structure-activity relationship; Wogonin