Acta Chimica Slovenica最新文献

Novel indole-containing analogs were synthesized via a one-pot, multi-component Passerini reaction and subsequently evaluated for their anticancer activity against HeLa, MCF-7, and A549 cancer cell lines using the MTT assay. Among the synthesized compounds, (2-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl 2-(1H-indol-3-yl)acetate (4f), which demonstrated the most potent cytotoxic activity, exhibited promising results with IC50 values of 17.71 and 19.92 μM against HeLa and MCF-7 cells, respectively. Flow cytometry analysis confirmed that compound 4f significantly induced apoptosis in HeLa cells in a concentration-dependent manner. Furthermore, molecular docking studies into the active site of the anti-apoptotic protein Bcl-xL indicated that compound 4f binds with good affinity, which is consistent with its considerable efficacy in the in vitro tests.

This study investigated the phenolic content, antioxidant activity, α-amylase and α-glucosidase inhibitory effects, and albumin denaturation inhibitory activity of extracts from the leaves of Camellia yokdonensis, a plant species native to Vietnam. The results revealed epigallocatechin gallate as the dominant phenolic compound (33.76-191.95 mg/g). The methanolic extract showed the most potent antioxidant activity (ABTS IC50 = 135.01 ± 1.51 μg/mL, DPPH IC50 = 25.96 ± 0.11 μg/mL). The aqueous ethanolic extract exhibited the strongest inhibitory activity against albumin denaturation (IC50 = 320.20 ± 2.45 μg/mL). The aqueous methanolic extract possessed the highest α-glucosidase inhibition (IC50 = 382.80 ± 14.82 μg/mL), while the ethanolic extract displayed the strongest α-amylase inhibition (IC50 = 1105.96 ± 26.97 μg/mL). Pearson correlation analysis indicated positive correlations between total phenolic content and antioxidant activity, and albumin denaturation inhibition. These findings underscore C. yokdonensis leaves as a promising source of natural antioxidants and enzyme inhibitors for managing diabetes and inflammation.

In this study, the Mannich base derivatives 1-(2,6-dimethylmorpholin-4-yl-methyl)-3-alkyl(aryl)-4-(3-methoxy-4-acetoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazole-5-one 6(a-g) have been synthesized. The spectral analysis of the new compounds were identified utilizing 1H NMR, 13C NMR and IR spectrometry. Three techniques (Blois, Oyaizu, Dinis) were used to assess the potential antioxidant activities of the compound. Using the agar well diffusion method, the compounds' in vitro antibacterial properties were studied against six bacteria. Additionally, the molecular docking study was performed to research the potential anticancer activities of the compound against ovarian and gastric cancer. In molecular docking analysis, compound 6e gave good results in potential cancer interactions with protein 3W2S and compound 6f with protein 3OCB. Also, ADME estimations was performed to assess the drug-likeness of Mannich bases. The energies of molecular orbitals (HOMO-LUMO) and energy differ (ΔEg) was calculated for compounds. Finally, the structure-activity relationships (SAR) was analyzed by Density Functional Theory (DFT).

Capsaicin and dihydrocapsaicin are highly valuable natural compounds. In this study, microwave-assisted extraction (MAE) was optimized for the extraction of these compounds from Capsicum annuum L. using two solvents: ethyl acetate and acetone. The optimization was conducted using response surface methodology (RSM), and high-performance liquid chromatography (HPLC) was used for quantification of the compounds. The independent variables considered were microwave power (W), irradiation time (s), and solvent-to-solid ratio (SSR). For MAE-acetone, the optimal yields were 19.3 mg/g dry matter (DM) for capsaicin and 10.2 mg/g DM for dihydrocapsaicin. MAE-ethyl acetate yielded higher amounts, with 22.1 mg/g DM for capsaicin and 10.6 mg/g DM for dihydrocapsaicin. The optimal conditions for capsaicin in both solvents were 60 s, 220 W, and 30 mL/g SSR, while for dihydrocapsaicin, the conditions were 40 s, 220 W, and 40 mL/g SSR. Thus, MAE-ethyl acetate proved to be more effective than MAE-acetone for the extraction of both compounds. It is, therefore, preferable due to its efficiency and environmental safety and, thus, is a promising technique for industrial applications.

Type II dehydroquinase (DHQase) is a pivotal enzyme in the synthesis of aromatic amino acids essential for Helicobacter pylori's survival. It possesses distinctive characteristics and exhibits limited sequence or structural similarity to other bacterial organisms. Molecular docking was employed to screen Middle Eastern medicinal plants to identify the most promising candidates for inhibiting DHQase with the highest affinity. Docking against DHQase was performed on 2,213 ligand conformers derived from 151 natural Middle Eastern medicinal plants. Ten hits with the most favorable docking scores were selected for subsequent ADMET assay analysis and molecular dynamic simulation. Of all of the top hits, quercetin-3 sulfate had the highest docking score. This compound adhered to the druglikeness roles and demonstrated no toxicity. MD simulations indicated that the quercetin-3 sulfate-DHQase complex exhibited higher levels of stabilized RMSD and higher values of stably contributed amino acid residues than other structures. This study underscores the novel inhibitory potential of quercetin 3-sulfate against DHQase, demonstrating the highest ligand affinity. This observation suggests the validity of quercetin 3-sulfate as a potent drug for combating H. pylori infection.

The continuous rise in atmospheric CO2 levels due to industrial emissions and fossil fuel combustion has intensified the need for efficient carbon capture. Solid adsorbents are favoured for their reusability and low energy demand, yet often face limitations in thermal stability and adsorption performance. This study examines the effect of co-loading manganese (Mn) with potassium (K), copper (Cu), and calcium (Ca) on fibrous silica KCC-1 for CO2 capture over a wide temperature range. KCC-1 was synthesised via a microemulsion method, and metals were introduced using an ultrasonic-surfactant-assisted impregnation technique. Characterisation using XRD, FTIR, BET, FESEM-EDX, and CO2-TPD confirmed structural integrity, surface functionality, and adsorption behaviour. CaO-MnO@KCC-1 shows the most balanced textural properties and the highest CO2 uptake due to its strong basicity and varied adsorption site strength. This highlights its potential as a temperature-flexible CO2 adsorbent.

The isoindoline scaffold, a rigid analogue of ameltolide, exhibits notable antiepileptic properties. Here we describe the design, synthesis, and evaluation of nine new isoindoline derivatives prepared by condensation of trimellitic anhydride with various arylamines. Anticonvulsant activity of prepared compounds was assessed in maximal electroshock (MES; tonic seizure) and pentylenetetrazole (PTZ; clonic seizure) seizure models. All compounds significantly attenuated both tonic and clonic seizures; in MES they reduced seizure-induced mortality, while in PTZ they improved seizure frequency and latency. Compounds 3 and 4 showed the highest efficacy, surpassing phenytoin. Structure-activity analysis indicates that bulky ortho-substituents on the N-aryl group, combined with a meta-nitro substituent, enhance anticonvulsant potency.

The drug discovery process, traditionally a lengthy and costly endeavor, is being revolutionized by integrating innovative approaches. This review delves into how modern techniques accelerate drug discovery and development, significantly reducing costs.  We focus on the robust synergy of bioinformatics, artificial intelligence (AI), and high-throughput screening (HTS). Bioinformatics aids in the identification and validation of drug targets by analyzing vast genomic and proteomic datasets. AI enhances lead compound identification and optimization through predictive modeling and machine learning (ML) algorithms, slashing the time required for these stages. HTS facilitates the rapid screening of vast compound libraries to pinpoint potential drug candidates. AI-based approaches, such as HTS and predictive modeling, enhance early-stage decision-making, minimize trial-and-error experimentation, and contribute to cost-efficiency across the pipeline. Moreover, advancements in computational chemistry and molecular dynamics simulations provide deeper insights into drug-target interactions, further accelerating the design of effective and selective drugs. In drug discovery, drug candidates are tested in laboratory and live animal settings to assess their effectiveness, pharmacokinetics, and safety. By integrating these preclinical methods, the efficiency and success of drug discovery can be significantly improved, leading to more effective and safer drugs. This review underscores the important role of these technologies in contemporary drug development and explores their promising implications for future research and clinical applications.

Pistacia atlantica is commonly used in traditional medicine to treat various diseases in Algeria. This study was carried out to investigate the antioxidant potential and antibacterial properties of fruit extracts. The results indicated various amounts of polyphenols and flavonoids in different extracts. Quercetin, gallic acid, chlorogenic acid and methyl gallate were the dominant constituents in the ethyl acetate extract (EAE) and crude extract (CrE) quantified by HPLC-DAD. EAE was the most active in scavenging DPPH and hydroxyl (OH.) radicals, hydrogen peroxide (H2O2), reducing power and total antioxidant capacity. All extracts have the ability to inhibit lipid peroxidation. A broad spectrum of antibacterial effects (10.66 to 29.33 mm) was obtained. In addition, the time-kill assay and the MBC/MIC ratio indicated that all extracts were bactericidal against most of the test bacteria and their combination with antibiotics showed remarkable synergistic effect. The findings of this study suggest that medicinal plant is a potential source of natural antioxidant and antibacterial compounds, which could be used where these kind of activities are warranted.