Exploring cyclodextrin-driven advancements in aqueous Zn-ion battery: A review.

The growing demand for sustainable and efficient energy storage solutions has emphasized the value of aqueous zinc-ion batteries (AZIBs) as a safer and less expensive alternative to lithium-ion batteries. Despite their potential, AZIBs confront considerable obstacles, particularly the production of zinc dendrites and side reactions such hydrogen evolution, which limit their cycling stability and practical applicability. In this review, we explore the prospective function of cyclodextrins (CDs), a type of supramolecular carbohydrate polymer, in addressing such challenges.

Spectrofluorometric investigations on the solvent effects on the photocyclization reaction of diclofenac.

The solvent effects on the photochemical conversion rate of the photosensitizing drug diclofenac (DCF) were investigated using steady-state fluorescence spectroscopy. The spectral information obtained for the photochemical reaction of DCF in a set of neat solvents demonstrates that the photoconversion reaction rate of DCF is not only medium polarity dependent but also hydrogen-bonding dependent. The solvent effects were qualitatively and quantitatively assessed employing various solvatochromic models, including multi-parameter linear regression analysis (MLRA).

Experimental and theoretical investigations of the effect of bis-phenylurea-based aliphatic amine derivative as an efficient green corrosion inhibitor for carbon steel in HCl solution.

A novel bis-phenylurea-based aliphatic amine (BPUA) was prepared via a facile synthetic route, and evaluated as a potential green organic corrosion inhibitor for carbon steel in 1.0 M HCl solutions. NMR spectroscopy experiments confirmed the preparation of the targeted structure.

Combined experimental and computational investigations of the fluorosolvatochromism of chromeno[4,3-b]pyridine derivatives: Effect of the methoxy substitution.

Extensive research has been conducted on the spectral properties of chromeno[4,3-b]pyridine derivatives, owing to their potential applications in sensing, optoelectronic devices, and drug discovery. This study presents a comprehensive investigation into the fluorosolvatochromism of selected chromeno[4,3-b]pyridine derivatives, with a particular emphasis on the impact of methoxy substitution. Three derivatives were synthesized and subjected to spectral analysis: chromeno[4,3-b]pyridine-3-carboxylate (I) as the parent compound, and its 7-methoxy (II) and 8-methoxy (III) substituted derivatives.

Computational Study on the Mechanism of the Photouncaging Reaction of Vemurafenib: Toward an Enhanced Photoprotection Approach for Photosensitive Drugs.

The photochemical behavior of the photosensitive first-line anticancer drug vemurafenib (VFB) is of great interest due to the impact of such behavior on its pharmacological activity. In this work, we computationally elucidated the mechanism of the photoinduced release of VFB from the 4,5-dimethoxy-2-nitrobenzene (DMNB) photoprotecting group by employing various density functional theory (DFT)/time-dependent DFT (TD-DFT) approaches. The computational investigations included a comparative assessment of the influence of the position of the photoprotecting group as a substituent on the thermodynamics and kinetics of the photouncaging reactions of two VFB-DMNB prodrugs, namely pyrrole (N) and sulfonamide (N).

Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction.

The heterogeneous metal-based molecular electrocatalyst can typically exhibit attractive features compared to its homogeneous analogue including recoverability and durability. As such, it is necessary to evaluate the electrocatalytic behavior of heterogenized molecular catalysts of interest toward gaining insights concerning the retainability of such behaviors while benefiting from heterogenization. In this work, we examined computationally the electrochemical properties of nanographene-based heterogenized molecular complexes of Rhodium.

On the encapsulation of Olsalazine by β-cyclodextrin: A DFT-based computational and spectroscopic investigations.

In this work, the supramolecular host-guest interaction of the prodrug Olsalazine (OLZ) and β-Cyclodextrin (β-CD) was examined experimentally and computationally. Experimentally, employing the UV-Vis spectroscopic method in aqueous media at various pH's, results obtained using the Benesi-Hilderbrand approach demonstrated that OLZ can form supramolecular inclusion complex with β-CD with stoichiometric ratio of 1:1. Furthermore, these results revealed that the formation of OLZ: β-CD complexes exhibited insignificant pH dependency in the range 5-8 with an average binding constant (K) of approximately 1×10M.

Probing the Solute-Solvent Interaction of an Azo-Bonded Prodrug in Neat and Binary Media: Combined Experimental and Computational Study.

Preferential solvation has significant importance in interpreting the molecular physicochemical properties of wide spectrum of materials in solution. In this work, the solute-solvent interaction of pro-drug Sulfasalazine (SSZ) in neat and binary media was investigated experimentally and computationally. The solute-solvent interactions of interest were spectrophotometrically probed and computationally investigated for providing insights concerning the molecular aspects of SSZ:media interaction.

Computational exploration of the effect of molecular medium on the tautomerization of azo prodrug of 5-aminosalicylic acid.

The characterization of potential tautomerization of pharmaceutical materials has significant importance. Sulfasalazine (SSZ) is a prodrug that bears 5-aminosalicylic acid and pyridylamino-sulfonyl-phenyl moieties bridged by the azo group. SSZ may be present in various tautomeric forms, where dual tautomerization may occur; namely, amide↔imide and azo↔hydrazone tautomerization through the pyridylamino-sulfonyl-phenyl and salicylic acid moieties, respectively.

Computational insights into the photocyclization of diclofenac in solution: effects of halogen and hydrogen bonding.

The effects of noncovalent interactions, namely halogen and hydrogen bonding, on the photochemical conversion of the photosensitizing drug diclofenac (DCF) in solution were investigated computationally. Both explicit and implicit solvent effects were qualitatively and quantitatively assessed employing the DFT/6-31+G(d) and SQM(PM7) levels of theory. Full geometry optimizations were performed in solution for the reactant DCF, hypothesized radical-based intermediates, and the main product at both levels of theories.

Synchronous spectrofluorimetric study of the supramolecular host-guest interaction of β-cyclodextrin with propranolol: A comparative study.

The objective of this work is to assess the use of constant-wavelength synchronous fluorescence spectroscopy (SFS) in comparison to conventional fluorescence spectroscopy (CFS) for the investigation of the supramolecular host-guest interaction of β-CD with propranolol (PPL) in aqueous solutions. Scanning for the optimal Δλ at which the SFS can be performed in the presence of β-CD was examined. The results obtained revealed three distinguishable shapes for PPL using SFS that can be represented by three different Δλ values, namely 10, 40, and 100 nm.

The solvatochromic, spectral, and geometrical properties of nifenazone: a DFT/TD-DFT and experimental study.

The solvatochromic, spectral, and geometrical properties of nifenazone (NIF), a pyrazole-nicotinamide drug, were experimentally and computationally investigated in several neat solvents and in hydro-organic binary systems such as water-acetonitrile and water-dioxane systems. The bathochromic spectral shift observed in NIF absorption spectra when reducing the polarity of the solvent was correlated with the orientation polarizability (Δf). Unlike aprotic solvents, a satisfactory correlation between λ(max) and Δf was determined (linear correlation of regression coefficient, R, equal to 0.

Spectral, thermal, and molecular modeling studies on the encapsulation of selected sulfonamide drugs in β-cyclodextrin nano-cavity.

In the present work the inclusion complexation of three sulfonamide (SA) drugs, namely sulfisoxazole (SSX), sulfamethizole (SMZ), and Sulfamethazine (STM) with β-cyclodextrin (β-CD) has been investigated using UV-Vis spectroscopy, DSC, (1)H NMR spectroscopy, and molecular modeling methods. The binding constant (Kb) of SA:β-CD inclusion complexation was determined via applying the modified form of Benesi-Hildebrand equation employing the changes in absorbance at λmax. Obtained results revealed that SA drugs form 1:1 inclusion complex with β-CD with Kb of 650, 1532, 714M(-1) at 25°C for SSX, SMZ, and STM, respectively.

On the photophysicochemical properties of selected fluoroquinolones: solvatochromic and fluorescence spectroscopy study.

The photophysicochemical properties of selected fluoroquinolones in different solvents of various physical properties, including polarity and hydrogen bonding ability, were investigated using steady state fluorescence spectroscopy. The solvent-dependant fluorescence emission spectra of selected fluoroquinolones, namely ciprofloxacin (CIPR) and enrofloxacin (ENRO), were employed to gain insights concerning its photophysicochemical properties of interests. Interestingly, fluorescence spectra of the selected drugs exhibited structured emission spectra in nonpolar solvents such as hexane, whereas unstructured spectra were observed in more polar solvents such as alcohols and water.

Solvatochromic and fluorescence behavior of sulfisoxazole.

The Fluorescence spectroscopic and solvatochromic behavior of Sulfisoxazole, a sulfa drug with antimicrobial activities, in various pure solvents of different polarity and hydrogen bonding capability is reported. The fluorescence emission spectrum of sulfisoxazole was found to be solvent polarity dependent, where a notable red shift in emission maximum was observed with increasing solvent polarity as well as hydrogen bonding capability. The effects of the latter two solvent parameters were quantitatively investigated using the methods of Lippert-Mataga and solvatochromic comparison method (SCM) that is based on the Kamlet-Taft equation.

Integrated microfluidic device for the separation and electrochemical detection of catechol estrogen-derived DNA adducts.

Catechol estrogen-derived DNA adducts are formed as a result of the reaction of catechol estrogen metabolites (e.g., catechol estrogen quinones) with DNA to form depurinating adducts.