Synthesis of novel sulphonamide derivatives from tunable quinolines with computational studies DOI Creative Commons
Nagesh Dhanaji Chavan,

S. Sarveswari,

V. Vijayakumar

и другие.

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Март 31, 2025

Abstract The synthesis of new quinoline-sulphonamide derivatives was accomplished through a meticulous five-step molecular assembly utilizing Suzuki, acid–amine cross-coupling reactions and N-alkylation. integrity each derivative thoroughly confirmed via comprehensive spectroscopic analyses, including 1 H 13 C NMR, DEPT-135, H- COSY, HSQC NMR HRMS techniques. Subsequently, the absorbance emission spectra newly synthesized were investigated. Absorbance determined to be restricted within range 337 nm 341.73 nm, with compound 10j exhibiting maximum wavelength nm; conversely, uniformly detected 411.70 429.90 upon excitation at 340 10f demonstrating highest nm. Notably, these fluorophores displayed impressive characteristics, high intensity significant molar extinction coefficients; quantum yield ranging from 0.015 0.558 along stokes shifts in 10h (0.6237 × 10 –4 ) acetonitrile solvent. Additionally, 10p showed strong binding affinity favorable pharmacokinetic properties docking studies ADMET calculations. electronic structure molecules elucidated using techniques such as density functional theory (DFT) electrostatic potential (MEP) mapping. calculated global reactivity parameters provided valuable insights. Compound exhibited distinctly low energy gap compared other compounds, its exceptional properties. comparison between experimental theoretical UV–vis major contribution transition percentage also showcased remarkable consistency quality derivatives, highlighting this work field fluorophore biological application.

Язык: Английский

Synthesis of novel sulphonamide derivatives from tunable quinolines with computational studies DOI Creative Commons
Nagesh Dhanaji Chavan,

S. Sarveswari,

V. Vijayakumar

и другие.

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Март 31, 2025

Abstract The synthesis of new quinoline-sulphonamide derivatives was accomplished through a meticulous five-step molecular assembly utilizing Suzuki, acid–amine cross-coupling reactions and N-alkylation. integrity each derivative thoroughly confirmed via comprehensive spectroscopic analyses, including 1 H 13 C NMR, DEPT-135, H- COSY, HSQC NMR HRMS techniques. Subsequently, the absorbance emission spectra newly synthesized were investigated. Absorbance determined to be restricted within range 337 nm 341.73 nm, with compound 10j exhibiting maximum wavelength nm; conversely, uniformly detected 411.70 429.90 upon excitation at 340 10f demonstrating highest nm. Notably, these fluorophores displayed impressive characteristics, high intensity significant molar extinction coefficients; quantum yield ranging from 0.015 0.558 along stokes shifts in 10h (0.6237 × 10 –4 ) acetonitrile solvent. Additionally, 10p showed strong binding affinity favorable pharmacokinetic properties docking studies ADMET calculations. electronic structure molecules elucidated using techniques such as density functional theory (DFT) electrostatic potential (MEP) mapping. calculated global reactivity parameters provided valuable insights. Compound exhibited distinctly low energy gap compared other compounds, its exceptional properties. comparison between experimental theoretical UV–vis major contribution transition percentage also showcased remarkable consistency quality derivatives, highlighting this work field fluorophore biological application.

Язык: Английский

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