ChemistrySelect最新文献

In silico investigation of oxicam, a class of nonsteroidal anti-inflammatory drugs (NSAIDs), and its metal complexes have garnered significant attention due to their therapeutic relevance. Therefore, density functional theory (DFT) has been employed to the mixed complexes of tenoxicam (Ten) and transition metals cobalt (Co), nickel (Ni), iron (Fe), zinc (Zn), and copper (Cu) with alanine (Ala) to obtain influential parameters computationally. B3LYP functional with SDD basis set was used for geometry optimization of each complex. Natural population analysis (NPA) provided the insight into electron density variation across the complexes. The frontier molecular orbitals (FMOs) and energy gap between HOMO and LUMO were analyzed to understand the electronic properties for stability of the complexes. Global reactivity descriptors were calculated to predict the molecular interaction and structure-activity-relationship. Meanwhile ternary metal complexes have been found to be less toxic and more biologically dynamic by computational methods, so they can be employed as compelling drugs for the cure of inflammatory diseases by further in vivo and in silico investigation.

Ruthenium complexes are gaining recognition in oncology as promising alternatives to the traditionally used platinum-based anticancer agents. Unlike Pt agents, they can better differentiate between healthy and malignant cells, minimizing adverse side effects. They exhibit advantageous properties such as thermodynamic and kinetic stability, increased water solubility, enhanced cellular absorption, superior selectivity and cytotoxicity for tumors, and decreased toxicity to healthy cells. Ruthenium has been used to make complexes having structural variability and the ability to undergo ligand exchange. Ruthenium complexes are effective against metastatic tumor cells and can interact with cellular components; their significant charges and large cavities allow efficient molecule encapsulation. These complexes are being explored to enhance their efficacy in enzymatic research and targeted therapies. The manifold biochemical properties of ruthenium complexes and their ability to induce tumor cell apoptosis through various signaling pathways make them promising candidates for future anticancer agents. Despite successful testing of some of these complexes in clinical trials, none have been commercially available. Continued research aims to unlock the full potential of ruthenium complexes in cancer treatment. This review covers a few research findings of the past 6 years on the potential of ruthenium complexes ligated with organic moieties as antineoplastic agents.

Microchannel extraction technology was used to extract crystal violet (CV) from aqueous solutions with a T-type micromixer employed for phase mixing. The extractant di(2-ethylhexyl) phosphoric acid (D2EHPA) and the diluent (n-octanol) were used as the organic phase to extract CV from the aqueous phase. The experiment was conducted with a flow rate ratio of 1:1 for the aqueous and organic phases and investigated the effects of extractant concentration, initial aqueous phase pH, residence time, and mixing speed on the extraction efficiency of CV. The results showed that the extraction rate of CV can be changed by controlling the residence time and mixing speed. When the residence time was 42.58 s, the extraction rate reached 99.39%. In batch extraction, the extraction rate of CV was 90.4% within 6 min, indicating that microchannel extraction had higher efficiency. As the phase mixing speed increased from 0.2 mL/min to 1.6 mL/min, the extraction efficiency decreased by 3.29%, although the overall volumetric mass transfer coefficient (k_La) slightly increased. In this study, the peak k_La value (0.728 s⁻¹) was 1 to 2 orders of magnitude higher than that of the batch extractor.

This study explores an efficient one-pot, three-component synthesis of highly functionalized furan-2(5H)-one molecules using 5-sulfosalicylic acid dihydrate (5-SSA) as an organocatalyst. The reaction involves dimethyl acetylenedicarboxylate, amines, and arylaldehyde in ethanol under mild conditions achieving high yields (80%–96%) with short reaction times. 5-SSA in 10 mol% loading proved to be a superior catalyst compared to other tested organocatalysts offering a green and practical approach to synthesizing furan-2(5H)-one molecules. The catalyst activates arylaldehyde through protonation enhancing the nucleophilic attack of enamine. Additionally, it assists in the cyclization step by stabilizing intermediates leading to efficient product formation. The scope of the reaction was further investigated with various substituted amines and aldehydes, showing good functional group tolerance. We characterized the synthesized compounds using FTIR, NMR, and HRMS techniques. This methodology offers an environmentally friendly and efficient route for synthesizing furan-2(5H)-one heterocyclic compounds.

RETRACTION: H. M. Tahir Farid, M. N. Saeed, S. Gouadria, F. F. Alharbi and S. Aman, “Novel Zn/Mn-Based Perovskite (ZnMnO3) as Fabricated by a Sol-Gel Method for Energy Storage Devices,” ChemistrySelect 8, no. 16 (2023): e202204283, https://doi.org/10.1002/slct.202204283.

The above article, published online on 21 April 2023 in Wiley Online Library (wileyonlinelibrary.com), has been retracted by agreement between the journal Editor-in-Chief, Preeti Vashi; the publishing Chemistry Europe societies; and Wiley-VCH GmbH, Weinheim. The retraction has been agreed due to multiple scientific inconsistencies and a lack of experimental detail making the analytical procedures unreproducible. The authors commented on some of the concerns raised and produced some supporting data. However, the explanation and data provided was not sufficient to address the concerns. The editors consider the results and conclusions reported in this article unreliable. The authors disagree with the retraction.

This study presents the synthesis of various non-sulfonamide acyl hydrazone derivatives intended as multi-target ligands for the treatment of Alzheimer's disease. The derivatives were thoroughly characterized using advanced spectroscopic techniques and their inhibitory activities against key enzymes, acetylcholinesterase (AChE) and human carbonic anhydrase I/II (hCA) were systematically assessed. The synthesized compounds demonstrated significant suppression of hCAs. The 4-methoxycarbonyl compound (2a, Ki = 69.74 nM) exhibited a robust inhibitory effect against hCA I compared to the reference medication acetazolamide (AAZ, Ki = 373.46 nM). The 4-dimethylamino compound (2b, K_i of 120.36 nM) exhibited superior potency compared to AAZ (K_i of 350.66 nM) against hCA II. 2,4-dinitrobenzylidene (2n, K_i of 69.18 nM) derivative displayed a remarkable inhibitory effect against AChE compared to tacrine (THA, K_i of 205.78 nM). Additionally, in silico studies provided insight into the binding interactions enhancing the understanding of their multi-target potential. This study identified compounds with varying affinities for hCA isoenzymes highlighting their potential as effective and selective hCA inhibitors. The reported compounds exhibited significant biological inhibitory potency indicating their potential as a promising lead compound against hCAs and AChE.

Organic peroxynitrates are important reservoir species in the atmosphere. In this work we examine the correlation between the structural features (geometric parameters and normal vibrational modes) of CF₃OONO₂, CF₃C(O)OONO₂, CF₃OC(O)OONO₂, and their thermal stabilities. The dissociation energy for the O─N bond, involving in the rupture of molecules was calculated using the Gaussian16 program, with the B3LYP/6–311 + G(2df) method and basis set (103.2, 118.2, and 115.8 kJ/mol for CF₃OONO₂, CF₃C(O)OONO₂, and CF₃OC(O)OONO₂, respectively) and compared with previously reported. The investigation of stereoelectronic effects on the O─N bond, such as anomeric and mesomeric interactions was performed to provide their influence in the dissociation energy values using a detailed NBO (Natural Bond Orbital) analysis. Results indicate that the anomeric effect contributes significantly to the increase in electronic density on the antibonding O─N orbital (0.39553, 0.38689, and 0.38477 for CF₃OONO₂, CF₃OC(O)OONO₂, CF₃C(O)OONO₂ respectively). This is in agreement with the upward trend of the experimental and calculated dissociation energy (CF₃OONO₂ < CF₃OC(O)OONO₂ < CF₃C(O)OONO₂) and suggests that anomeric effect plays a key role in the bond dissociation.

The discovery of novel natural products (NPs) from diverse microorganisms is essential for advancing drug discovery. In this study, a chemical investigation approach was employed for NP exploration using the genus Paraconiothyrium sp. isolated from the root soil of Ficus microcarpa on Noho Island, Okinawa. Consequently, we isolated five compounds, including a new chromone, nohocumone (1), as well as four known compounds, known chromone (2), 10-norparvulenone (3), sclerotinin A (4), and calbistrin A (5), from the culture broth of Paraconiothyrium sp. FKR-0637. The planar structure of 1 was elucidated using 1D and 2D NMR analyses, HR-ESIMS, and chemical derivatization. Chlorinated chromone 1 is a novel compound that was not previously isolated from Paraconiothyrium sp. These results expand the structural diversity and collection of NPs obtained from the culture broth of Paraconiothyrium sp.

The HOMO energy levels of fluorinated carbonates are pivotal to their stability in high-voltage batteries and are thus, a key parameter to determine the potential of the target molecules as electrolyte solvents. The typical determination of HOMOs by professional quantum-chemistry calculations is challenging for commercial enterprises. Thus, the development of a convenient and rapid strategy becomes increasingly demanding. Herein, based on density functional theory (DFT) calculations on 192 fluorinated carbonate derivatives and data analysis, a multiple linear regression (MLR) was deduced to correlate HOMO energy with the simple structural parameters, i.e., the number of fluorine atoms on α-, β-, and γ-C sites of the carbonates, and the number of β-alkyl (denoting the branching of the α-alkyl group) of the carbonate group, as descriptors. There is excellent agreement between the predicted HOMO energy and the DFT calculated one, with a linear correlation coefficient of R-Square (R²) = 0.946, mean absolute error (MAE) = 0.076 eV, and root mean squared error (RMSE) = 0.095 eV. Using the convenient MLR model and the easily accessible descriptors, a platform was developed for predicting the HOMO levels of fluorinated carbonates promptly.

Alzheimer's is a long-term neurodegenerative illness that causes brain cells to deteriorate and has an especially negative impact on a person's capacity for independent functioning. Despite ongoing research, there is no effective cure for the disease, although early intervention can reduce its long-lasting effects. In search for the more effective drugs for the treatment of Alzheimer's disease we have synthesized a new series of benzodioxine-based thiosemicabazides derivatives (1–16) and screened them for AChE and BuChE inhibition potential. Most of the analogues of the series showed good inhibition potential, having IC₅₀ values ranging from 0.10 ± 0.01 to 6.10 ± 0.30 µM for AChE and 0.10 ± 0.01 to 5.20 ± 0.30 µM for BuChE under the positive control of the standard drug donepezil, having a value of 0.016 ± 0.01 µM for AChE and 0.30 ± 0.010 µM for BuChE. Analogues 1, 3, 7, 9, and 13 demonstrated potent inhibition in this investigation. Using spectroscopic methods such as ¹H NMR, ¹³C NMR, and HR-EI-MS, all the synthesized analogues were characterized. Structure activity relationship has been established for all compounds. Molecular docking study was carried out to confirm the binding interaction between enzyme active site and compounds.