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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 65, Number 2
JKCSEZ 65(2)
April 20, 2021

Title	Synthesis, Antioxidant and Molecular Docking Studies of (?)-Catechin Derivatives
Author	Deepak Kumar, Raj Kumar, R Ramajayam, Keun Woo Lee, Dong Soo Shin*
Keywords	Catechin, Antioxidants, Molecular docking, STAT1, BHT
Abstract	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.
Page	106 - 112
Full Text	PDF / Supporting Information

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