title: Design, synthesis and exploring the quantitative structure-activity relationship of some antioxidant flavonoid analogues.
abstract: A series of flavonoid analogues were synthesized and screened for the in vitro antioxidant activity through their ability to quench 1,1-diphenyl-2-picryl hydrazyl (DPPH) radical. The activity of these compounds, measured in comparison to the well-known standard antioxidants (29-32), their precursors (38-42) and other bioactive moieties (38-42) resembling partially the flavone skeleton was analyzed further to develop Quantitative Structure-Activity Relationship (QSAR) models using the Genetic Function Approximation (GFA) technique. Based on the essential structural requirements predicted by the QSAR models, some analogues were designed, synthesized and tested for activity. The predicted and experimental activities of these compounds were well correlated. Flavone analogue 20 was found to be the most potent antioxidant.
authors.affiliation: Bio-Organic Chemistry Laboratory, Department of Chemistry, Siksha Bhavana, Visva-Bharati (Central University), Santiniketan 731 235, West Bengal, India.
authors.forename: Sreeparna
authors.initials: S
authors.lastname: Das
authors.affiliation: Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India.
authors.forename: Indrani
authors.initials: I
authors.lastname: Mitra
authors.affiliation: Bio-Organic Chemistry Laboratory, Department of Chemistry, Siksha Bhavana, Visva-Bharati (Central University), Santiniketan 731 235, West Bengal, India.
authors.forename: Shaikh
authors.initials: S
authors.lastname: Batuta
authors.affiliation: Bio-Organic Chemistry Laboratory, Department of Chemistry, Siksha Bhavana, Visva-Bharati (Central University), Santiniketan 731 235, West Bengal, India.
authors.forename: Md
authors.initials: M
authors.lastname: Niharul Alam
authors.affiliation: Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India. Electronic address: kroy@pharma.jdvu.ac.in.
authors.forename: Kunal
authors.initials: K
authors.lastname: Roy
authors.affiliation: Bio-Organic Chemistry Laboratory, Department of Chemistry, Siksha Bhavana, Visva-Bharati (Central University), Santiniketan 731 235, West Bengal, India. Electronic address: naznin.begum@visva-bharati.ac.in.
authors.forename: Naznin Ara
authors.initials: NA
authors.lastname: Begum
mesh_terms: D000975:Antioxidants / Q000138:chemical synthesis* / Q000737:chemistry; D015195:Drug Design; D005419:Flavonoids / Q000138:chemical synthesis / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000975:Antioxidants; D005419:Flavonoids
keywords: Antioxidants; DPPH assay; Flavonoids; In silico method; QSAR