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

被引：0

作者：

SIYAMAK Shahab ^{[1
,2
,3
]}

MASOOME Sheikhi ^{[4
]}

RADWAN Alnajjar ^{[5
,6
]}

LIUDMILA Filippovich ^{[1
,2
]}

EVGENIJ Dikusar ^{[1
]}

机构：

[1] Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus

[2] Institute of Chemistry of New Materials, National Academy of Sciences of Belarus

[3] Belarusian State University

[4] Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University

[5] Department of Chemistry, Faculty of Science, University of Benghazi

[6] Department of Chemistry, University of Cape Town

来源：

Chinese Journal of Structural Chemistry | 2019年 / 38卷 / 10期

关键词：

anthraquinone; antioxidant; antitumor; radical;

D O I：

10.14102/j.cnki.0254-5861.2011-2243

中图分类号：

TQ244.63 [];

学科分类号：

0817 ;

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/M052 X/MidiX) in water. After quantum-chemical calculations the title compounds have been synthesized. The M052 X/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.

引用

页码：1673 / 1690

页数：18

共 25 条

[1]

DFT Investigations（Geometry Optimization, UV/Vis, FT-IR, NMR, HOMO-LUMO, FMO, MEP, NBO, Excited States） and the Syntheses of New Pyrimidine Dyes[J]. MASOOME Sheikhi,SIYAMAK Shahab,LIUDMILA Filippovich,EVGENIJ Dikusar,MEHRNOOSH Khaleghian.Chinese Journal of Structural Chemistry. 2018(08)

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Thermostable Broad Band Polarizing PVA-Film: Theoretical and Experimental Investigations[J]. SIYAMAK Shahab,LIUDMILA Filippovich,HORA A.Almodarresiyeh,MASOOME Sheikhi,RAKESH Kumar.结构化学. 2018(02)

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Polarization, excited states, trans - cis properties and anisotropy of thermal and electrical conductivity of the 4-（phenyldiazenyl）aniline in PVA matrix[J] . Siyamak Shahab,Liudmila Filippovich,Masoome Sheikhi,Rakesh Kumar,Evgenij Dikusar,Hooriye Yahyaei,Alexander Muravsky.Journal of Molecular Structure . 2017

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Synthesis, geometry optimization, spectroscopic investigations （UV/Vis, excited states, FT-IR） and application of new azomethine dyes[J] . Siyamak Shahab,Masoome Sheikhi,Liudmila Filippovich,Rakesh Kumar,Evgenij Dikusar,Hooriye Yahyaei,Mehrnoosh Khaleghian.Journal of Molecular Structure . 2017

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Quantum chemical modeling of new derivatives of （E,E）-azomethines: Synthesis, spectroscopic （FT-IR, UV/Vis, polarization） and thermophysical investigations[J] . Siyamak Shahab,Masoome Sheikhi,Liudmila Filippovich,Dikusar Evgenij Anatol’evich,Hooriye Yahyaei.Journal of Molecular Structure . 2017

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A study of molecular structure, UV, IR, and 1 H NMR spectra of a new dichroic dye on the basis of quinoline derivative[J] . Siyamak Shahab,Hora Alhosseini Almodarresiyeh,Rakesh Kumar,Mahdieh Darroudi.Journal of Molecular Structure . 2015

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Palladium （0） catalyzed Suzuki cross-coupling reactions of 2,4-dibromothiophene: selectivity, characterization and biological applications[J] . Tehmina Rasheed,Nasir Rasool,Mnaza Noreen,Yasmeen Gull,Muhammad Zubair,Aman Ullah,Usman Ali Rana.Journal of Sulfur Chemistry . 2015 (3)

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Regioselective synthesis of 2-（bromomethyl）-5-aryl-thiophene derivatives via palladium （0） catalyzed suzuki cross-coupling reactions: as antithrombotic and haemolytically active molecules[J] . Komal Rizwan,Muhammad Zubair,Nasir Rasool,Shaukat Ali,Ameer Fawad Zahoor,Usman Ali Rana,Salah Ud-Din Khan,Muhammad Shahid,Muhammad Zia-Ul-Haq,Hawa ZE Jaafar.Chemistry Central Journal . 2014 (1)

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Molecular structure and spectroscopic investigation of sodium（E）-2-hydroxy-5-（（4-sulfonatophenyl）diazenyl）benzoate: A DFT study[J] . Siyamak Shahab,Rakesh Kumar,Mahdieh Darroudi,M. Yousefzadeh Borzehandani.Journal of Molecular Structure . 2014

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