Objective: This study aimed to improve the activity and stability of the salen-Co(III)-OAc catalyst and simplify the separation of catalyst and polymer.

Methods: MCM-22 encapsulation strategy of salen-Co(III)-OAc was adopted, and the structure of catalyst was tested by ICP, UV-vis, SEM, TEM, EDS-mapping, XRD, and FT-IR techniques.

Results: Under a PO/Catalyst ratio of 15000:1, salen-Co(III)-OAc exhibited a turnover frequency (TOF) of 350 h-¹, whereas the encapsulated variant achieved an enhanced TOF of 402 h-¹ under identical conditions. The improved activity of MCM-22-encapsulated salen-Co(III)-OAc can be attributed to its synergistic interaction resembling a “zeolite enzyme”.

Conclusion: MCM-22 can encapsulate salen-Co(III)-OAc, improving catalyst activity and stability, while simplifying catalyst recovery and product purification.]]> https://www.benthamscience.com/article/1523382026-04-20 Introduction: This study reports a rapid, efficient, and simple ultrasound-assisted protocol for the synthesis of 3-(trichloromethyl)benzo[1,4]oxazine from a one-pot cross-coupling reaction of trichloroacetonitrile-nitro compound adduct and 2-iodophenol in MeCN solvent, by using CuI (10 mol% %) as the catalyst, and KOH as the active base under ultrasonic conditions for 50 minutes at room temperature with optimal efficiency.

Methods: The reaction of nitromethane (or ethane) with trichloroacetonitrile for 10 minutes, with the addition of sodium hydride as base, led to the formation of a nitro compoundtrichloroacetonitrile adduct. The reaction of the formed compound with various 2-iodophenol derivatives having electron-donating and electron-withdrawing groups in the presence of the necessary copper iodide catalyst for the coupling reaction further led to the synthesis of new 3- (trichloromethyl) benzo [1,4] oxazine derivatives.

Results: The role of ultrasound is to reduce the reaction time, increase the efficiency of product preparation, and facilitate separation.

Discussion: Considering the potential of the synthesized derivatives, which contain the CCl3 group as a leaving group, these compounds were investigated for reactions with isocyanides in MeCN. Some of the advantages of this method include the use of inexpensive, readily available starting materials and catalysts, performing the reaction at room temperature for a short time using ultrasound, easy purification, and high efficiency.

Conclusions: Finally, 19 new heterocyclic compounds from the benzo[1,4]oxazine family were synthesized in this study under ultrasonic conditions, using a simple, rapid, and efficient method.

Methods: The target compounds were synthesized via a multicomponent condensation reaction of tetronic acid with phenylhydrazine and various substituted aldehydes in the presence of ammonium acetate. The reactions were conducted under mild conditions, yielding the desired furopyrazole derivatives in satisfactory to good yields. Subsequently, molecular docking and ADMET analyses were performed to predict the pharmacological and pharmacokinetic properties of the synthesized molecules.

Results: The optimized MCR protocol provided a versatile and reproducible synthetic route to structurally diverse 1H-furo[2,3-c]pyrazol-4-ol derivatives. Molecular docking results revealed that compounds 4a and 4g exhibited the strongest binding affinities toward the cancer-associated target protein (PDB ID: 1JFF), forming stable interactions with key residues in the active site. ADMET predictions further confirmed their acceptable pharmacokinetic and drug-likeness profiles.

Discussion: The combination of efficient synthesis and computational evaluation highlights the potential of this molecular framework for drug discovery. The strong binding interactions observed for selected derivatives suggest promising anticancer activity, consistent with the known bioactivity of furo- and pyrazole-based systems.

Conclusion: This study demonstrates a facile, atom-economical synthetic approach for generating biologically relevant 1H-furo[2,3-c]pyrazol-4-ol derivatives. Theoretical analyses indicate that compounds 4a and 4g are promising candidates for the development of novel, targeted anticancer agents.]]> https://www.benthamscience.com/article/1526022026-04-20 Introduction: Diabetes is a rapidly increasing metabolic disorder influenced by lifestyle and diet. Therefore, identifying effective therapeutic agents is of great importance. Chemical graph theory, through topological indices, helps relate molecular structures to physicochemical and thermodynamic properties. However, the application of domination distance-based topological indices (DDTIs) for quantitative structure-property relationship (QSPR) modeling and the ranking of antidiabetic drugs remains largely unexplored. This study investigates the relationships between DDTIs and the physicochemical properties of antidiabetic drugs using a QSPR model and ranks the drugs based on these indices integrated with multi-criteria decision-making (MCDM) methods.

Methods: A QSPR approach is employed using DDTIs. Cubic regression is applied to model the relationships between these indices and key physicochemical properties. To identify the most promising drug candidates, MCDM methods, namely, the technique for order preference by similarity to ideal solution (TOPSIS), weighted sum method (WSM), and weighted product method (WPM), are applied based on the calculated DDTIs.

Results: Strong correlations are observed between the DDTIs and the selected physicochemical properties, enabling the development of effective predictive models. Eighteen antidiabetic drugs are ranked using TOPSIS, WSM, and WPM, integrated with DDTIs, with high consistency among the rankings, demonstrating the robustness of the approach.

Discussion: The utility of domination distance-based indices in predicting drug properties and the effectiveness of MCDM methods in drug prioritization is highlighted. While the results align with previous QSPR studies, further validation with larger datasets is recommended.

Conclusion: The findings demonstrate the predictive potential of DDTIs and the effectiveness of MCDM methods for drug prioritization. This framework enables the prediction and ranking of antidiabetic drugs, aiding the discovery of effective therapeutic candidates.]]> https://www.benthamscience.com/article/1523392026-04-20 Introduction: In this study, using a novel design and readily available starting materials, various quinoline derivatives were synthesized by replacing imidates and amidines. Additionally, in heterocyclic chemistry, a four-component reaction involving alkynes, isatoic anhydride, trichloroacetonitrile, and various amines or alcohols yielded 4-hydroxy-quinoline-3-carboximidamide (imidate) with satisfactory efficiency. Using an inexpensive copper(I) catalyst, DMF as the solvent, and ultrasonic conditions for 40 minutes, the synthesis and characterization of new compounds can be achieved without the need for ligands or oxidants. The combination of readily available starting materials, mild reaction conditions, catalytic systems, and simple purification procedures facilitates the synthesis of a diverse range of substituted 4-hydroxy-quinoline derivatives, including those containing amidine and imidate skeletons.

Methods: In this study, isatoic anhydride was employed to trap the triple bond. A copper-catalyzed reaction of alkynes, isatoic anhydride, trichloroacetonitrile, and various amines or alcohols was carried out to synthesize substituted quinoline derivatives containing amidine and imidate skeletons, as illustrated in Scheme 1. In this reaction, isatoic anhydride, at 80 °C in DMF, released carbon dioxide to generate an active intermediate. This intermediate reacted with the triple bond of the compound formed from the terminal alkyne and the amidine derivative through a [4+2] cycloaddition to produce the desired quinoline product. The advantages of this method include its simplicity and safety, the use of inexpensive materials and catalysts, ultrasonic-assisted reaction conditions that improve efficiency and speed, and good yields (72-93%). This approach is, therefore, highly attractive for the synthesis of substituted quinoline derivatives. In this study, new quinolines containing amidine and imidate skeletons were synthesized with potential for further biological evaluation.

Results: To start the synthesis of compound 5a, the required starting materials, including aniline 2a, phenylacetylene 3a, trichloroacetonitrile 1, and isatoic anhydride 4, were selected. In the next step, the reaction conditions were optimized by changing the catalyst and different solvents. Among the copper catalysts investigated, CuI gave satisfactory results. Among the solvents, DMF was also the solvent of choice. Finally, the reaction was carried out in DMF using (0.019 g) 10 mol% CuI as catalyst, (0.100 g) 1.0 mmol Et3N as base, (0.142 g) 1.0 mmol of trichloroacetonitrile, (0.093 g) 1.0 mmol of aniline, and (0.163 g) 1.0 mmol of isatoic anhydride under ultrasonic irradiation at a power of 60 W.

Discussion: The structure of all the synthesized compounds (5a-m) was determined by mass spectral data, IR, 1H-NMR, and 13C-NMR. For example, the mass spectrum of 5a showed a molecular ion peak at m/z = 339. The 1H-NMR spectrum of 5a showed three singlets for the OH (δ = 8.13 ppm) and two NH (δ = 5.03 and 5.96 ppm) groups with confirmed multiplets for the phenyl protons. The 13C-NMR spectrum of 5a exhibited 17 signals in agreement with the proposed structure. The NMR spectra of the rest of the compounds were found to be similar to 5a due to the different substitutions on the ring.

Conclusion: In this study, a new protocol was used to synthesize a variety of 4-hydroxy-quinoline- 3-carboxyimidamides (imidates) using alkynes, isatoic anhydride, trichloroacetonitrile, and various amines or alcohols in the presence of available copper(I) iodide catalyst, under ultrasonic conditions for 40 minutes at room temperature in DMF solvent to prepare various quinolines with substituted imidate and amidine derivatives. The combination of readily available starting materials, efficient catalysis by the copper catalyst, mild reaction conditions, the use of ultrasonic conditions to improve reaction speed and efficiency, and ease of purification collectively contributes to the high yields of the synthesized compounds. Using this method, 13 new quinoline-based compounds, including those with amidine and imidate skeletons, with potential for biological evaluation, were synthesized.

The original article can be found online at: https://www.benthamscience.com/article/146546

Details of the correction are as follows:

Original:

Here, pi signifies the likelihood of the topological index adopting the value I [32]. A practical example can be observed in the calculation of the entropy of the Wiener index for a given graph, where pi represents the probability of two vertices in the graph being situated at a distance of i from each other.

Corrected:

Here, pi signifies the likelihood of the topological index adopting the value I. A practical example can be observed in the calculation of the entropy of the Wiener index for a given graph, where pi represents the probability of two vertices in the graph being situated at a distance of i from each other.]]>