Antioxidative activity analyses of some pyridazine derivatives using computational methods

被引：0
作者：
Vildan Enisoğlu Atalay
Yeşim Ayık
机构：
[1] Üsküdar University,
来源：
Chemical Papers | 2019年 / 73卷
关键词：
Pyridazine; Antioxidative activity; DFT; HF; MP2; –;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Pyridazine-derivative compounds have attracted considerable attention in different fields for many years due to their various biological activities such as antimicrobial and antitumoral. Simultaneously, antioxidative activity is one of the most important properties of them. With this perspective, antioxidative properties of eight different pyridazine derivatives have been investigated in accordance with three main mechanisms (HAT, SET, and SPLET). The investigation has been carried out with HF/6-31+G(d,p), B3LYP/6-31G(d,p), B3LYP/6-31+G(d,p), and MP2/6-31+G(d,p) level of theories in both gas and liquid phases. Furthermore, several molecular descriptors, bond and proton dissociation enthalpies, ionization potentials, proton affinities, and electron transfer enthalpies of investigated molecules have been calculated and antioxidative properties of the molecules have been sorted in accordance with the calculated values. Besides, effects of methods, basis sets, and solvent have been discussed. This computational study has determined the antioxidative capacity of 1A2D as the highest in each studied method and phases.
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页码：3105 / 3113
页数：8
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  • [1] Albayrak S(2010)The assays used for assessing antioxidant capacities of herbal products and foods Erciyes Univ J Inst Sci Technol 26 401-409
  • [2] Sağdıç O(1998)Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model J Phys Chem A 102 1995-2001
  • [3] Aksoy A(1997)A new definition of cavities for the computation of solvation free energies by the polarizable continuum model J Chem Phys 107 3210-3221
  • [4] Barone V(1993)A new mixing of Hartree–Fock and local density-functional theories J Chem Phys 98 1372-1377
  • [5] Cossi M(1986)Dimethyl sulfoxide (DMSO): a review Cornell Vet 76 61-90
  • [6] Barone V(2013)Synthesis, antibacterial activity and molecular properties prediction of some pyridazin-3-one derivatives Int J Pharm Sci Res 4 1524-1528
  • [7] Cossi M(2008)Screening and evaluation of antioxidant activity of some pyridazine derivatives J Enzyme Inhib Med Chem 23 225-229
  • [8] Tomasi J(1997)A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics J Chem Phys 107 3032-3041
  • [9] Becke AD(2004)Relationship between ionization potential, polarizability, and softness: a case study of lithium and sodium metal clusters J Phys Chem A 108 6661-6666
  • [10] Brayton CF(2003)Superoxide radical scavenging activity of the major polyphenols in fresh plums Agric Food Chem 51 8067-8072
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