Molecular docking, Hirshfeld surface, structural, spectroscopic, electronic, NLO and thermodynamic analyses on novel hybrid compounds containing pyrazole and coumarin cores

Sert, Yusuf; Gümüş, Mehmet; Gökçe, Halil; Kani, İbrahim; Koca, İrfan

doi:10.1016/j.molstruc.2018.06.069

Cited by 75 publications

(8 citation statements)

References 55 publications

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“…Urea is commonly used as a reference material in NLO studies. The calculated Δα, value for urea with the B3LYP/6-311++G(d,p) level is 2.13568262.10 -24 esu [18]. As seen Table 2, the anisotropy of polarizability values for the title compound are approximately ten times greater than those of urea for gas and all solvents.…”

Section: Table 1 Chemical Parameters For Iomeperolmentioning

confidence: 85%

“…Similarly βtotal -first hyperpolarizability value is very important key factors to identify NLO properties of molecular systems. In all phase, the first hyperpolarizability values for the title compound are approximately two times greater than those of urea (βtotal, value for urea with the B3LYP/6-311++G(d,p) level is 7.2228469891.10 -31 esu [18]). Due to the obtained results, the Iomeprol molecule has bigger first hyperpolarizability than urea.…”

Section: Table 1 Chemical Parameters For Iomeperolmentioning

confidence: 95%

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Yoğunluk Fonksiyonel Teorisi ile Kontrast Madde Iomeprol Üzerinde Çözücü Etkileri

Kandemirli¹,

Genç²,

Kandemirli³

et al. 2020

European Journal of Science and Technology

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Contrast compounds, also called contrast agents or contrast media are substances that temporarily change the way X-rays or other imaging tools interact with the body. Iomeprol is a nonionic monomeric iodinated contrast medium. Optimized geometries of Iomeprol, HOMO-LUMO energy, energy gap, global chemical indices, total energy, nonlinear optical and Natural Bond Orbital (NBO) analysis in the gas phase and in solvents (chloroform, acetic acid, ethanol, DMF, DMSO and water) were obtained based on Density Functional Theory with B3LYP/lanl2dz basis set. The results revealed that the solvents have an effect on the optimized and some chemical parameters (hardness, electronegativity, electrophilicity index, nucleofugality,..). It was observed EHOMO values become more negative and ELUMO values become more positive due to the increase dielectrical constant of the solvent. It was observed that Iomeprol had a highest stability, harder and less reactive in the water phase. In the NBO analysis, interaction between donor and acceptor electrons was effected with the dielectric constant of the solvent.

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Section: Table 1 Chemical Parameters For Iomeperolmentioning

confidence: 85%

Section: Table 1 Chemical Parameters For Iomeperolmentioning

confidence: 95%

Yoğunluk Fonksiyonel Teorisi ile Kontrast Madde Iomeprol Üzerinde Çözücü Etkileri

Kandemirli¹,

Genç²,

Kandemirli³

et al. 2020

European Journal of Science and Technology

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“…These proteins serve as therapeutic target for hepatitis B and C from literature. [48,49] To compare the effectiveness of the studied ligands against the selected targets, conventional anti-hepatitis B and C virus drugs (lamivudine and sofosbuvir) were also docked against selected proteins to compare their binding affinities with ligands in study. Hepatitis is an inflammation of the liver tissue and may develop to liver failure.…”

Section: Molecular Dockingmentioning

confidence: 99%

Synthesis, characterization, DFT studies, and molecular modeling of hydrazinelidene‐3‐oxo‐3‐(p‐olyl) propanal derivatives as potential candidate for Hepatitis B and C treatment

Louis,

Egemonye,

Edet

et al. 2022

Vietnam Journal of Chemistry

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Serious liver conditions including cirrhosis, hepatocellular carcinoma, and liver failure can be brought on by hepatitis B and C (HBV and HCV) infection. In our study, compound H_B and H_E were synthesized, spectroscopically, theoretically characterized, and investigated as potential drug for HBV and HCV. The stability of the investigated compounds as well as their Inter‐ and intramolecular interactions were investigated using the density functional theory with the B3LYP/6‐311+G (d, p) basis set. Lower energy gaps for studied compounds indicate compound ds to be reactive. The maximal absorption wavelengths of the substances under investigation were ascertained using the UV absorption spectrum. The optical property of the compounds under investigation was also calculated. Various vibrational modes displayed by functional groups present in the examined compounds were considered. Thereafter, docking was performed to determine the compatibility of compounds in study with selected hepatitis B and C proteins in comparison to recommended drugs Sofosbuvir and lamivudine. The results of molecular docking were based on binding affinity. Compound H_E, with a binding affinity of ‐7.6 kcal/mol has more potential in treating hepatitis than H_B, which has a binding affinity of ‐7.1 kcal/mol and is also a better anti‐hepatic agent than standard drugs sofosbuvir and lamivudine with lower binding affinities. Hence, H_E has the potential to treat HBV and HCV.

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“…have been studied to explore molecular structure, HOMO‐LUMO and spectroscopic properties using DFT studies. [ 23‐33 ]…”

Section: Introductionmentioning

confidence: 99%

“…Molecules like N- LUMO and spectroscopic properties using DFT studies. [23][24][25][26][27][28][29][30][31][32][33] As far as we could possibly know, no work on molecular structure, UV-Vis and vibrational assignments, HOMO-LUMO study, global reactivity parameters, MESP, Mulliken atomic charges and thermochemical investigation of these chalcones have been accounted before. This shallowness found in the literature motivated us to make this theoretical and experimental spectroscopic analysis of the chalcones under consideration.…”

Section: Introductionmentioning

confidence: 99%

DFT calculations on three 2,3‐dihydrobenzofuran linked chalcones: Structural, HOMO‐LUMO and spectroscopic (UV‐Vis and IR) interpretation

Adole

2023

Vietnam Journal of Chemistry

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Three chalcones with a 2,3‐dihydrobenzofuran linkage were analyzed by applying the density functional theory (DFT) and B3LYP approach with the 6‐311G(d,p) basis set in this report. Spectroscopic and theoretical analyses were used to examine the structures of these three chalcones. The chalcone molecules' HOMO‐LUMO energy was determined. Chemical reactivity parameters and molecular electrostatic surface potential (MESP) plots were obtained to gain useful insight into the distribution of charge density. The HOMO–LUMO gap of all three chalcones were calculated and discussed. The (E)‐3‐(2,3‐dihydrobenzofuran‐5‐yl)‐1‐phenylprop‐2‐en‐1‐one (DBPP) is discussed in detailed for the theoretical and experimental correlation. The captodative phenomenon appears to be the most polar molecule, with a dipole moment of 8.53 Debye. The decreased bandgap indicates that charge transfer occurs within the DBNPP molecule. When the solvent polarity is changed to DCM and DMSO from the gas phase, there is an event of a hyperchromic shift. The C19 carbon atom has the highest negative atomic charge while C21 is the carbon with the largest positive charge. From the MESP plots, we can conclude that the most electropositive region is located over the hydrogen atoms of the five‐membered ring, and the electronegative region is located over the oxygen atoms. Time‐dependent density functional theory (TD‐DFT) using B3LYP functional with 6‐311G(d,p) as basis set were used for the electronic absorption study in gas phase, dichloromethane and dimethyl sulfoxide. The UV‐Vis absorption peaks and fundamental vibrational wavenumbers were calculated and a good agreement between observed and theoretical results has been achieved.

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Molecular docking, Hirshfeld surface, structural, spectroscopic, electronic, NLO and thermodynamic analyses on novel hybrid compounds containing pyrazole and coumarin cores

Cited by 75 publications

References 55 publications

Yoğunluk Fonksiyonel Teorisi ile Kontrast Madde Iomeprol Üzerinde Çözücü Etkileri

Yoğunluk Fonksiyonel Teorisi ile Kontrast Madde Iomeprol Üzerinde Çözücü Etkileri

Synthesis, characterization, DFT studies, and molecular modeling of hydrazinelidene‐3‐oxo‐3‐(p‐olyl) propanal derivatives as potential candidate for Hepatitis B and C treatment

DFT calculations on three 2,3‐dihydrobenzofuran linked chalcones: Structural, HOMO‐LUMO and spectroscopic (UV‐Vis and IR) interpretation

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