Computational investigation of molecular structures, spectroscopic properties and antitumor-antibacterial activities of some Schiff bases

Kaya, Serpil; Erkan, Sultan; Karakaş, Duran

doi:10.1016/j.saa.2020.118829

Cited by 46 publications

(29 citation statements)

References 46 publications

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“…[8] Biopesticides (living organisms and the naturally-occurring compounds formed by these organisms) are safer, more biodegradable, and less costly to development, among biopesticides, insect parasitic nematodes in the families Steinernematidae and Heterorhabditidae possess great potential as alternative to chemicals. [9][10][11] Schiff bases have been vastly elaborated because they have several motivating features such as photochromic and thermochromic properties, [12] proton shift tautomeric equilibria, [13] biological and pharmacological activities [14][15][16][17] in addition to analytical application. [18,19] Because Schiff bases form steady complexes with the majority of transition, nontransition, lanthanides and actinide metals, they have played an essential role in the development of coordination chemistry.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, spectral and thermal studies of new Schiff base copper(II) complexes with their biological effect on Entomopathogenic nematodes

El‐Boraey,

Abdel‐Rahman,

Atia

et al. 2022

Vietnam Journal of Chemistry

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New Schiff base ligands; (Z)‐1,5‐diphenyl‐2‐((thiophen‐2‐ylmethylene)amino)‐1H‐pyrrole‐3‐carbonitrile (L1); or (Z)‐2‐((2,4‐dihydroxybenzylidene)amino)‐1,5‐diphenyl‐1H‐pyrrole‐3‐carbonitrile (H2L2) and their Cu(II) complexes have been isolated and characterized using elemental analysis, spectral (FT‐IR, 1H NMR, UV/vis, EPR), molar conductivity and magnetic moment measurements, in addition to thermal techniques. FT‐IR spectra established that the Schiff base L1 coordinates as neutral bidentate or tridentate ligand. While the Schiff base H2L2 ligates as neutral or monobasic bidentate ligand. The EPR spectra indicated covalent nature of complexes [CuL1(OH)]Cl.2H2O (1), [CuL1(OH)(H2O)2]NO3.2H2O (2), [Cu(H2L2)Cl(H2O)3]Cl.H2O (5) and [Cu(HL2)NO3(H2O)3].H2O (6). The biological effect of Cu(II) ions, current ligands and complexes (1, 5) on the mortality and rate of reproduction of Entomopathogenic nematodes (Heterorhabditis bacteriophora and Steinernema carpocapsae) was studied. The results showed that, the obtained Schiff base ligands and their Cu(II) complexes make detoxification of the lethal effect of Cu(II) ions on the beneficial Entomopathogenic nematodes and complex (1) scored the highest reproduction potential.

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Section: Introductionmentioning

confidence: 99%

Synthesis, spectral and thermal studies of new Schiff base copper(II) complexes with their biological effect on Entomopathogenic nematodes

El‐Boraey,

Abdel‐Rahman,

Atia

et al. 2022

Vietnam Journal of Chemistry

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“…The parameters showing the numerical values of the interaction between the molecule and the enzyme are Glide hbond, Glide evdw, Glide ecoul. On the other hand, Glide emodel, Glide energy, Glide einternal, and Glide posenum parameters are the numerical values of the exposure formed between the molecule and protein [65][66][67][68][69].…”

Section: Resultsmentioning

confidence: 99%

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Tüzün¹

2020

Turkish Computational and Theoretical Chemistry

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There are many hormones and molecules in the human body. Many of these take place in different jobs and tasks. Some of these hormones are serotonin (A1), testosterone (A2), dopamine (A3), adrenaline (A4), methylcytosine (A5) and creatine (A6). The anti-oxidant properties of these molecules in both gas and water phases of the HF/6-31++G(d,p) basis set were calculated with the Gaussian package program. After this process, molecular docking calculations were made to compare the activities of molecules against proteins with anti-oxidant properties whose name are human peroxiredoxin-5 (HP5) and bovine xanthine oxidase (BXO), were compared.

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“…Numerical calculations were carried out by using Gaussian 09 AML64L-Revision C.01 [12]. DFT calculations were performed using Becke's threeparameter hybrid functional with the Lee-Yang-Parr correlation functional a combination that gives rise to the well-known B3LYP method [13]. The C1, C2 and C3 compounds were optimized in the gas phase at the B3LYP/6-31G(d) level.…”

Section: Calculation Methodsmentioning

confidence: 99%

Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

Karakoyun

Erkan

2022

International Journal of Innovative Engineering Applications

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Conference paperIn this study, 4,6-Di (9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C1), 4,6-bis (3,6-di-tert-butyl-9H-carbazol-9-yl) pyrimidine-5carbonitrile (C2), 4,6-bis (3,6-dimethoxy-9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C3) compounds were optimized at the B3LYP/6-31G(d) level. Energy densities of frontier molecular orbitals were investigated with molecular properties. Vertical ionization potentials (IPv), adiabatic ionization potential (IPa) (in eV), vertical electron affinity (EAv), adiabatic electron affinity (EAa), the hole reorganization energy (h )and electron reorganization energy (e ) were calculated (in eV) for C1, C2 and C3 compounds. e values of the C1 and C3 compounds are 0.29 and 0.30 eV and the h value is 0.18 and 0.20 eV, respectively. It can be said that the C1 and C3 compounds are not suitable as an electron bearing layers (ETL) material since its e values are greater than 0.276 eV and that its h value is less than 0.290 eV, so they are a suitable material for the Hole bearing layers (HTL). The C2 compound is suitable for both ETL and HTL materials.

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Computational investigation of molecular structures, spectroscopic properties and antitumor-antibacterial activities of some Schiff bases

Cited by 46 publications

References 46 publications

Synthesis, spectral and thermal studies of new Schiff base copper(II) complexes with their biological effect on Entomopathogenic nematodes

Synthesis, spectral and thermal studies of new Schiff base copper(II) complexes with their biological effect on Entomopathogenic nematodes

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

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