Antitumor and Antioxidant Activities of the New Anthraquinone Derivatives: Synthesis, DPPH, ABTS, Biological and DFT Investigations

关键词：anthraquinone antioxidant antitumor radical 

摘要：In the given research,for the first time the molecular structures of four new anthraquinone derivatives have been predicted and investigated by using Density Functional Theory(DFT/M052X/MidiX)in water.After quantum-chemical calculations the title compounds have been synthesized.The M052X/MidiX method has been employed to obtain Bond Dissociation Enthalpy(BDE),Mulliken Charges,NBO analysis,Ionization Potential(IP),Electron Affinities(EA),HOMO and LUMO energies,Hardness(η),Softness(S),Electronegativity(μ),Electrophilic Index(ω),Electron Donating Power(ω^-),Electron Accepting Power(ω^+)and Energy Gap(Eg) in order to infer scavenging activity of the four new synthesized anthraquinone derivatives(Sm-3,Sm-4,Sm-7,Sm-10).Comparative analysis of BDE of Sm-3,4,7,10 indicates the weal antioxidant potential of these structures.These molecules have high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.Experimental investigations establish high antioxidant and antitumor activities of the synthesized anthraquinone derivatives.

结构化学杂志要求:

{1}引言：概述与本文立题相关的有关报道及当前存在的问题，重点说明本研究的理论依据、研究思路、实验基础及国内外现状，阐述本文的目的，简述立题调研、文献分析，以及查阅方法、结论等。

{2}请勿一稿多投，自投稿之日起1个月内未收到采用意见，作者可自行处理。

{3}稿件应有中文摘要、关键词、英文题目及内容提要。稿件格式请参照附件——书稿规范进行处理。

{4}来稿请注明作者真实姓名、通信地址及邮政编码、联系电话等，以便联系。

{5}基金项目：指文章产出的资金背景。如国家社会科学基金，教育部博士点基金等。获得基金项目的文章应注明其名称，并在圆括号内注明其项目编号。

注：因版权方要求，不能公开全文，如需全文，请咨询杂志社