Synthesis, characterization, bioactivity and antioxidant properties of new acridine derivatives. Experimental and DFT studies

被引：7

作者：

Almodarresiyeh, Hora Alhosseini ^{[1
]}

Shahab, Siyamak ^{[2
,3
,4
]}

Sheikhi, Masoome ^{[5
]}

Filippovich, Liudmila ^{[3
,4
]}

Tarun, Ekaterina ^{[2
]}

Pyrko, Anatoliyi ^{[2
]}

Khancheuski, Maksim ^{[2
]}

Kumar, Rakesh ^{[6
]}

机构：

[1] Meybod Univ, Sch Engn, Dept Mat Sci & Engn, Meybod 8961699557, Yazd, Iran

[2] Belarusian State Univ, ISEI BSU, Minsk, BELARUS

[3] Natl Acad Sci Belarus, Inst Phys Organ Chem, 13 Surganov Str, Minsk 220072, BELARUS

[4] Natl Acad Sci Belarus, Inst Chem New Mat, 36 Skarina Str, Minsk 220141, BELARUS

[5] Islamic Azad Univ, Gorgan Branch, Young Researchers & Elite Club, Gorgan, Iran

[6] MCM DAV Coll, Dept Chem, Kangra 176001, Himachal Prades, India

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1229卷

关键词：

Bond dissociation enthalpy; Antioxidant; DFT; Acridine; ANTICANCER AGENTS SYNTHESIS; MOLECULAR-STRUCTURE; DNA-BINDING; ACYLHYDRAZONE DERIVATIVES; ACID; 9-ANILINOACRIDINES; CONDUCTIVITY; ANISOTROPY; APOPTOSIS; SPECTRA;

D O I：

10.1016/j.comptc.2023.114336

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the present work, two new Acridine Derivatives were synthesized and DFT calculations were carried out to study their molecular structure and spectral properties at B3LYP/MidiX level of theory in the water as solvent. Theoretical parameters were compared to experimental data and the results show that the chosen computational method can be used to predict other properties of the synthesized molecules. In order to infer scavenging activity of the new Acridine Derivatives Bond Dissociation Enthalpy (BDE), Ionization Potential (IP), Electron Affinities (EA), Hardness (eta), Softness (S), Electronegativity (mu), Electrophilic Index (o)), Electron Donating Power (o)-), Electron Accepting Power (o)+) and Energy Gap (Eg) were calculated. These properties show that the new synthesis Acridines are a good antioxidant and can be used in pharmacology for development of anticancer drugs. Pharmacokinetic properties of the title compounds and their bioactivity were investigated.

引用

页数：9

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