Unravelling Optical Properties and Self-Assembly Behavior of Ciprofloxacin in Ionic Liquid Environments: Probing the Role of Cationic Residues and Counter Anions DOI
S. K. Patra, Nilanjan Dey

Dalton Transactions, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

This study investigated the interaction of ciprofloxacin (CIP) with three different ionic liquids (ILs) featuring distinct cationic residues (pyrrolidinium, IL1, vs. imidazolium, IL2, bis(trifluoromethylsulfonyl)imide as counter anion) and anions bis(trifluoromethylsulfonyl)imide, hexafluorophosphate, IL3, imidazolium residue) in an aqueous environment. A series spectroscopic studies have been performed to elucidate role ILs optical properties well aggregation behavior CIP. The fluorescence quenching experiment indicated that IL a pyrrolidinium residue showed stronger binding CIP, while was preferred anion. These effects might be attributed complex formation mediated by charge-pair cation-π interactions, along hydrogen bonding. Stern-Volmer analysis confirmed static mechanism, constants (Kb) reflecting affinity IL1 due hydrophobic butyl group flexible cation, resulting larger aggregates. In contrast, IL2 facilitated π-π hydrogen-bond disrupting CIP smaller clusters. polarizable nature its bond-accepting ability enabled containing this anion compared hexafluorophosphate-containing ILs. Further pH 6 is optimum for CIP-IL where remained zwitterionic form. Increased temperature strength diminished efficiency, consistent reduced stability complexes under such conditions.

Язык: Английский

Microwave assisted palladium catalyzed carbon-carbon bond formation on novel benzimidazole derivatives: photophysical properties, molecular docking and DFT study. DOI Creative Commons

Vijayabharathi Sundharaj,

S. Sarveswari

Heliyon, Год журнала: 2025, Номер 11(3), С. e42105 - e42105

Опубликована: Янв. 22, 2025

In the present study, novel benzimidazole compounds are synthesized, utilizing Suzuki coupling and acid-amine reaction. The formation of all synthesized derivatives was confirmed through various spectroscopic techniques, including 1H, 13C, Carbon DEPT-135, H-H COSY, HSQC, HRMS. UV-Vis fluorescence spectra were recorded. Particularly, among compounds, compound 9o (304.06 nm) exhibited higher λmax in spectroscopy, while 9j (396.16 highest emmision intensity spectroscopy. Furthermore, density functional theory (DFT) calculations performed at B3LYP/6-31G'(d,p) foundational level set. These aimed to predict chemical reactivity newly by assessing parameters such as HOMO-LUMO energy gap value, ionization potential, electrostaic electron affinity, electronegativity, global hardness, softness values. Subsequently, a molecular docking analysis on protein associated with Bcl-2 conjunction venetoclax, 9g (-10.77 kcal/mol) indicating most significant binding affinity investigated.

Язык: Английский

Процитировано

1
Unravelling Optical Properties and Self-Assembly Behavior of Ciprofloxacin in Ionic Liquid Environments: Probing the Role of Cationic Residues and Counter Anions DOI
S. K. Patra, Nilanjan Dey

Dalton Transactions, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

This study investigated the interaction of ciprofloxacin (CIP) with three different ionic liquids (ILs) featuring distinct cationic residues (pyrrolidinium, IL1, vs. imidazolium, IL2, bis(trifluoromethylsulfonyl)imide as counter anion) and anions bis(trifluoromethylsulfonyl)imide, hexafluorophosphate, IL3, imidazolium residue) in an aqueous environment. A series spectroscopic studies have been performed to elucidate role ILs optical properties well aggregation behavior CIP. The fluorescence quenching experiment indicated that IL a pyrrolidinium residue showed stronger binding CIP, while was preferred anion. These effects might be attributed complex formation mediated by charge-pair cation-π interactions, along hydrogen bonding. Stern-Volmer analysis confirmed static mechanism, constants (Kb) reflecting affinity IL1 due hydrophobic butyl group flexible cation, resulting larger aggregates. In contrast, IL2 facilitated π-π hydrogen-bond disrupting CIP smaller clusters. polarizable nature its bond-accepting ability enabled containing this anion compared hexafluorophosphate-containing ILs. Further pH 6 is optimum for CIP-IL where remained zwitterionic form. Increased temperature strength diminished efficiency, consistent reduced stability complexes under such conditions.

Язык: Английский

Процитировано

0