Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative

Heliyon, Год журнала: 2024, Номер 10(14), С. e34556 - e34556

Опубликована: Июль 1, 2024

The sulfonamide Schiff base compound (E)-4-((4-(dimethylamino)benzylidene)amino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide was successfully prepared and fully characterized. foremost objective of this study to explore the molecular geometry aforementioned determine its drug likeness characteristics, docking ability as an insulysin inhibitor, anticancer antioxidant activities. structure optimized using B3LYP/6−311G+(d,p) level theory. completely characterized utilizing both experimental DFT approaches. Molecular electrostatic potential, frontier orbitals, Fukui function, likeness, in silico analyses were performed. Wave functional properties such localized orbital locator, electron localization function non-covalent interactions also simulated. screened for activities vitro technique. observed FT-IR, UV–Vis, 1H NMR results compared with simulated data fairly consistent. computational spectral findings confirm formation compound. Both π—π* n—π* transitions UV–Vis spectra. examined followed Pfizer, Golden Triangle, GSK, Lipinski's rules. Consequently, it possesses a more favorable absorption, distribution, metabolism, excretion, toxicity (ADMET) profile, making suitable candidate non-toxic oral use. Moreover, exhibited promising inhibition activity docking. showed against A549 cancer cells IC50 value 40.89 μg/mL moderate activity.

Язык: Английский

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Crystal growth, DFT, optical, thermal and photoluminescence analyses of potassium L-ascorbate monohydrate crystal for optical applications

Journal of Materials Science Materials in Electronics, Год журнала: 2024, Номер 35(23)

Опубликована: Авг. 1, 2024

Язык: Английский

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Para-phenylenediamine Schiff base: highly fluorescent photostable solid-state organic dye

Photonics Research, Год журнала: 2024, Номер 12(11), С. 2639 - 2639

Опубликована: Июль 23, 2024

Schiff bases derived from the condensation of primary amines with aldehydes, such as para-phenylenediamine salicylaldehyde, exhibit unique optical and structural properties ideal for photonic applications. This study synthesizes a base, revealing its through detailed HNMR 1, FTIR, XRD characterizations. The compound forms robust π -conjugated structure, showing fluorescence emission peak at 560 nm significant absorbance 380 nm. A spin-coated laser cavity displayed critical lasing threshold 1 MW · cm −2 , which could be optimized down to 0.6 kW . Moreover, compounds’ acceptor-donor-acceptor configuration raised outstanding nonlinear properties, including substantial two-photon absorption cross-section 2×10 −11 ⋅ W −1 GM enhancing utility in high-resolution imaging advanced Other characteristics determined during these studies are saturable absorption-induced coefficient (−2×10 ), saturation intensity (2.5×10 11 W· Kerr-induced refractive index (5×10 −16 2 ). combined linear supported by sustained minimal photobleaching under intense re-excitation, establish base derivatives promising materials high-brightness, photostable organic light emitters, solid-state lasers.

Язык: Английский

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Application of a Novel Symmetric Benzophenone Derivative Schiff Base in Lyotropic Media and Spectroscopic Properties

Journal of Structural Chemistry, Год журнала: 2024, Номер 65(11), С. 2295 - 2316

Опубликована: Ноя. 1, 2024

Язык: Английский

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Crystal growth, structural, optical, thermal, second-order nonlinear optical and quantum chemical analyses of glutaric acid 2-imidazolidinone crystal

Journal of Materials Science Materials in Electronics, Год журнала: 2023, Номер 34(22)

Опубликована: Авг. 1, 2023

Язык: Английский

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Solvent-free one-pot two component synthesis. Tuning of optoelectronic properties of fluorescent phloroglucinol-aryl Schiff base compounds

Journal of Molecular Structure, Год журнала: 2023, Номер 1298, С. 137036 - 137036

Опубликована: Ноя. 13, 2023

Язык: Английский

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