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- W4292113181 abstract "Abstract Herbacetin is a potential phytochemical that is proposed to treat various diseases. In this study, density functional theory is used to characterize the metal-chelating ability of herbacetin, with Cu 2+ and Zn 2+ metal ions. In general, metal chelation improved the reactivity of herbacetin. Interaction energies suggest that HER1-Zn 2+ is more stable than HER1-Cu 2+ in both gas and DMSO media. Efficient charge transfer occurs via the lone pair of oxygen atoms in herbacetin to the anti-bonding orbital of metal ions through non-covalent interactions, particularly electrostatic. The influence of metal chelation on the anti-oxidant activity of herbacetin was analyzed. Further, the anti-Alzheimer’s property of herbacetin was explained using molecular docking technique. Our results suggest that herbacetin is a potential contender in chelation therapy for the treatment of Alzheimer's disease due to its metal chelating and antioxidant properties. More importantly, an outstanding bioactivity score of 0.55 was obtained for the herbacetin molecule." @default.
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- W4292113181 date "2022-08-17" @default.
- W4292113181 modified "2023-10-16" @default.
- W4292113181 title "Theoretical insights into chelated metal complexes of herbacetin for the application in Alzheimer’s disease" @default.
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- W4292113181 doi "https://doi.org/10.21203/rs.3.rs-1948832/v1" @default.
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