Spectroscopic Studies (Geometry Optimization, E → Z Isomerization, UV/Vis, Excited States, FT-IR, HOMO-LUMO, FMO, MEP, NBO, Polarization) and Anisotropy of Thermal and Electrical Conductivity of New Azomethine Dyes in Stretched Polymer Matrix

Shahab, Siyamak; Sheikhi, Masoome; Filippovich, Liudmila; Khaleghian, Mehrnoosh; Дикусар, Е. А.; Yahyaei, Hooriye; Borzehandani, Mostafa Yousefzadeh

doi:10.1007/s12633-018-9773-8

Cited by 18 publications

(12 citation statements)

References 33 publications

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“…The solvent effect has been incorporated using the Polarized Continuum Model (PCM) [41]. This method and basis set is used for calculation of organic compound containing benzene rings and P and N atoms [42]. The frontier molecular orbital (FMO) [43], molecular electrostatic potential (MEP) [44], natural bond orbital (NBO) [45] and charge analyses [46] were also studied.…”

Section: Methodsmentioning

confidence: 99%

DFT, molecular docking and ADME prediction of tenofovir drug as a promising therapeutic inhibitor of SARS-CoV-2 Mpro

Shahab

Sheikhi

Khancheuski

et al. 2023

MGC

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In the present work, at first, DFT calculations were carried out to study the molecular structure of the tenofovir at B3LYP/MidiX level of theory and in the water as solvent. The HOMO/LUMO molecular orbitals, excitation energies and oscillator strengths of investigated drug were also calculated and presented. NBO analysis was performed to illustrate the intramolecular rehybridization and electron density delocalization. In the following, a molecular docking study was performed for screening of effective available tenofovir drug which may act as an efficient inhibitor for the SARS-CoV-2 Mpro. The binding energy value showed a good binding affinity between the tenofovir and SARS-CoV-2 Mpro with binding energy of-47.206 kcal/mol. Therefore, tenofovir can be used for possible application against the SARS-CoV-2 Mpro.

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Section: Methodsmentioning

confidence: 99%

DFT, molecular docking and ADME prediction of tenofovir drug as a promising therapeutic inhibitor of SARS-CoV-2 Mpro

Shahab

Sheikhi

Khancheuski

et al. 2023

MGC

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“…nonlinear optics and optoelectronic responses, there is huge interest in organic Schiff base materials in current research due to their potential applications. Schiff base derivatives, with imine and azomethine groups (R1-C = N-R′) create π conjugated systems [1][2][3]. In particular, organic Schiff bases bearing delocalized electrons possess unique optoelectronic properties such as photocatalytic, photovoltaic and photoconductive properties [4].…”

Section: Synthesis Experimental and Computational Spectroscopic Inves...mentioning

confidence: 99%

“…Hence many researchers reported the first hyperpolarizability values for Schiff bases. Very recently our group reported on the studies of (E)-N′-(benzo[d] [1,3]dioxol-5-ylmethylene) nicotinohydrazide monohydrate crystal and calculated the first hyperpolarizability value for that crystal as 5.6280 × 10 −30 (esu) which is fifteen times greater than that of urea [12]. Maidur et al also reported the first hyperpolarizability value for NLO crystal, 3-(4-methoxyphenyl)-1-(4-nitrophenyl) prop-2-en-1-one, which is 55 times higher than urea [13].…”

Section: Synthesis Experimental and Computational Spectroscopic Inves...mentioning

confidence: 99%

Synthesis, experimental and computational spectroscopic investigations of third-order nonlinear optical material (E)-N′-(benzo[d][1,3]dioxol-5-ylmethylene)benzohydrazide

Uthayakumar

Jeyakumari

Dhandapani³

et al. 2019

J. Phys. D: Appl. Phys.

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An organic nonlinear optical material (E)-N′-(benzo [d][1,3]dioxol-5-ylmethylene) benzohydrazide (BDMB) has been successfully synthesized and characterized using spectroscopic techniques. Vibrational analysis has been carried out with the help of potential energy distributions to identify the functional groups. The 13 C and 1 H-NMR chemical shift values are in good agreement with the theoretical results. Intramolecular stabilization by donor-acceptor interactions could be witnessed through natural bond orbital analysis. The one-electron excitation from the conduction band to the valence band was expressed by π-π * transition at 324 nm. The energy gap (3.96 eV) is calculated from the optical spectrum which explains the charge transfer mechanism of BDMB. The hyperpolarizability of the BDMB molecule is 30.8538 × 10 −30 esu, which is 82 times greater than that of urea (β 0 = 0.3728 × 10 −30 esu). The third-order nonlinear absorption coefficient (β) and nonlinear refractive index (n 2 ) are calculated to be 6.24 × 10 −5 cm W −1 and 1.19 × 10 −9 cm 2 W −1 , respectively. Based on these points, BDMB can be projected with nonlinear properties for realizing new applications.

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“…[30] At present, many programs and methods are being used to calculate the theoretical parameters of molecules. [31,32] These calculations provide important information such as electronic nature and effective interaction capacity of the molecules with related biomolecules. Consequently, these calculations present a logical pathway before the experimental processes or an idea to explain the experimental results.…”

Section: Introductionmentioning

confidence: 99%

“…The theoretical calculation outputs have enabled the creation of more effective and more active structures [30] . At present, many programs and methods are being used to calculate the theoretical parameters of molecules [31,32] . These calculations provide important information such as electronic nature and effective interaction capacity of the molecules with related biomolecules.…”

Section: Introductionmentioning

confidence: 99%

Antimicrobial, Antiproliferative Effects and Docking Studies of Methoxy Group Enriched Coumarin‐Chalcone Hybrids

Musatat

Kılıçcıoğlu

Kurman

et al. 2023

Chemistry & Biodiversity

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Methoxy group enriched eight coumarin-chalcone hybrid derivatives were synthesized. Antimicrobial/ antiproliferative activities were tested against eight human pathogenic microorganisms and four cancer cell lines (AGS, HepG2, MCF-7 and PC-3), respectively. Antimicrobial results showed that most of the compounds were almost more active than used standard antibiotics. Cytotoxicity results showed that 2,3,4-trimethoxyphenyl and thiophene containing structures have promising antiproliferative effects against AGS gastric cell lines with ~5 μg/ml IC 50 values. At the same time, 2,4-dimethoxyphenyl bearing derivative exhibited the lowest IC 50 values against HepG2 (~10 μg/ml) and PC-3 (~5 μg/ml) cell lines. Particularly, the cell viabilities of MCF-7 cell lines were remarkably inhibited by all the compounds with lower IC 50 values. Therefore, molecular docking studies between hybrid ligands and quinone reductase-2 enzyme (regulates in MCF-7 cancer cells) were performed. The results demonstrated that all the derivatives can smoothly interact with interested enzyme in agreement with the experimental results. Finally, ADME parameters were studied to reveal drug-likeness potentials of the coumarinchalcone hybrids.

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Spectroscopic Studies (Geometry Optimization, E → Z Isomerization, UV/Vis, Excited States, FT-IR, HOMO-LUMO, FMO, MEP, NBO, Polarization) and Anisotropy of Thermal and Electrical Conductivity of New Azomethine Dyes in Stretched Polymer Matrix

Cited by 18 publications

References 33 publications

DFT, molecular docking and ADME prediction of tenofovir drug as a promising therapeutic inhibitor of SARS-CoV-2 Mpro

DFT, molecular docking and ADME prediction of tenofovir drug as a promising therapeutic inhibitor of SARS-CoV-2 Mpro

Synthesis, experimental and computational spectroscopic investigations of third-order nonlinear optical material (E)-N′-(benzo[d][1,3]dioxol-5-ylmethylene)benzohydrazide

Antimicrobial, Antiproliferative Effects and Docking Studies of Methoxy Group Enriched Coumarin‐Chalcone Hybrids

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