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KMID : 1059520210650020106
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Journal of the Korean Chemical Society
2021 Volume.65 No. 2 p.106 ~ p.112
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Synthesis, Antioxidant and Molecular Docking Studies of (?)-Catechin Derivatives
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Kumar Deepak
Kumar Raj
Ramajayam R.
Lee Keun-Woo
Shin Dong-Soo
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Abstract
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12 kinds of (?)-catechin derivatives were designed and synthesized. The catechin derivatives were evaluated their antioxidant activities using DPPH method. Most of them showed good antioxidant activity, particularly compounds 1d, 1e and 1j exhibited more activity than butylated hydroxytoluene (BHT). Molecular docking studies for compounds 1d, 1e and 1j with STAT1 showed not only sufficent characteristics binding cavity but also agreement with the observed biological activity. Acording to docking results, the compounds showed greater than hydrogen bonding, hydrophobic interactions, electrostatic interactions, and Van der Waals interactions as compared to the reference compound. They formed hydrogen bonds with important residues such as Lys566, His568, Leu570, and Phe644. The compounds showed a novel hydrogen bonding interaction with Arg649, which was not reported previously. Our results might suggest the compounds could serve as a novel anti-oxidant agent.
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KEYWORD
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Catechin, Antioxidants, Molecular docking, STAT1, BHT
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