Synthesis, spectral characterization, DFT, molecular docking and biological evaluation of some newly synthesized asymmetrical azines of 3,5-dimethoxy-4‑hydroxy benzaldehyde

Chemical Data Collections（2020）

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摘要

•Novel asymmetrical azines of 3,5-dimethoxy-4‑hydroxy benzaldehyde of two-step reaction.•NLO, MEP and Mulliken atomic charge and FMO studies were carried out.•An experimental and theoretical finding shows good agreement.•Cytotoxicity against the MCF-7 cell lines.•The novel asymmetrical azine compounds were best anti-breast cancer agent.

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关键词

Asymmetrical azines,DFT,Molecular docking,Cytotoxicity,MCF-7 cell lines

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