Protective effect of baicalein on DNA oxidative damage and its binding mechanism with DNA: An in vitro and molecular docking study

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2021-05, Vol.253, p.119605, Article 119605
• Main Authors: Wang, Rui, Li, Jian, Niu, De-Bao, Xu, Fei-Yue, Zeng, Xin-An
• Format: Article
• Language: English
• Subjects: Baicalein; DNA damage; DNA interaction
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2021.119605

[Display omitted] •Baicalein protected DNA from the oxidative damage of hydroxyl radicals.•Direct scavenging radicals and Fe2+ chelation might be the mechanism of baicalein to protect DNA.•Baicalein bound to the minor groove of DNA with moderate binding affinity.•The binding of baicalein could stabilize the double helix structure of DNA. In this work, the protective effect of baicalein on DNA oxidative damage and its possible protection mechanisms were investigated. 2-thiobarbituric acid (TBA) colorimetry and agarose gel electrophoresis study found that baicalein protected the deoxyribose residue and double-stranded backbone of DNA from the damage of hydroxyl radicals. Antioxidant analysis results showed that baicalein has excellent radicals scavenging effects and Fe2+ chelating ability, which might be the mechanism of baicalein protecting DNA. DNA binding studies indicated that baicalein bound to the minor groove of DNA with moderate binding affinity (K = (7.35 ± 0.91) × 103 M−1). Hydrogen bonding and van der Waals forces played a major role in driving the binding process. Molecular docking further confirmed the experimental results. This binding could stabilize DNA double helix structure, thereby protecting DNA from oxidative damage. This study may provide theoretical basis for designing new functional foods of baicalein for DNA damage protection.