Frontiers in Chemistry | New and Recent Articles

Diclofenac (DCF) is a widely consumed anti-inflammatory drug, frequently detected in aquatic environments worldwide due to the limited removal efficiency of conventional wastewater treatment processes. This work investigates the valorisation of brewery waste into functionalized carbon-based materials to mitigate the entry of DCF into aquatic systems. Biochar (BC) was produced from spent brewery g…

The eco-friendly gas C4F7N has emerged as a promising alternative to SF6 for online monitoring in gas-insulated switchgear (GIS) high-voltage (HV) electrical systems, but partial discharges-an inherent issue in such environments-cause C4F7N decomposition, generating byproducts like CF3CN. This study employs first-principles calculations to systematically investigate the adsorption and electronic …

Green Toxicology extends the principles of Green Chemistry by embedding toxicological foresight into chemical design, with the aim of preventing hazards before substances reach markets or the environment. Its conceptual pillars—prevention, precaution, life-cycle thinking, and avoidance of regrettable substitutions—align closely with sustainability agendas such as the European Green Deal and the U…

Materials exhibiting efficient nonlinear optical properties, such as two-photon absorption (2PA), are of increasing interest for applications including biomedical imaging, optical data storage, and long-range communications. Metal-organic frameworks (MOFs) provide a versatile platform for enhancing such 2PA responses by allowing specific ordered arrangements of chromophores. In particular, organi…

In this work, we investigate the molecular interaction between acetylcholinesterase (AChE) and the Alzheimer’s medication donepezil using a graph-theoretical approach. We have presented the molecular graphs of AChE, donepezil, and their docked complex and calculated a set of degree-based topological indices, along with their respective Shannon entropy values. The entropy values measure the struct…

IntroductionThe high risk of suicide among major depressive disorder (MDD) patients, together with its substantial contribution to the global burden of disease, emphasizes the necessity of effective drug evaluation strategies. However, traditional clinical trials for MDD drugs are costly and time-consuming, emphasizing the importance of computational approaches such as QSPR modeling for predictin…

Adequate policies to achieve universal access to high-quality diagnostics and therapeutics in the challenge represented by Trypanosomatidae-borne diseases remain essential to command surveillance as a successful tool and a way to delay the unavoidable surge of resistance toward the currently used drugs. In the case of leishmaniasis, even for uncomplicated cutaneous leishmaniasis, most patients in…

Developments in Suzuki–Miyaura (SM) couplings are discussed from a historical standpoint as they are especially valued C–C bond-forming reactions in the fine chemicals industry today. However, discussion from the increasingly important standpoint of sustainability is also considered when looking for conditions leading to the perfect coupling. Thus, several procedures now exist leading to the desi…

Metal organic frameworks (MOFs) have attracted attention for application of drug delivery because of their ordered porous properties. Optimizing both drug loading capacity and biocompatibility remains a complex challenge for MOFs because these performance indicators depend on nonlinear interactions among structural, compositional, and physicochemical features. In this study, an explainable ensemb…

IntroductionBacterial drug resistance and biofilm-associated infections pose major therapeutic challenges. Schiff base derivatives have attracted attention as potential antimicrobial agents. This study aimed to design and synthesize a series of Schiff base derivatives from p-toluic hydrazide and evaluate their antibacterial, anti-biofilm, and anti-inflammatory properties.MethodsEighteen Schiff ba…

BackgroundUlcerative colitis (UC) is a chronic inflammatory bowel disease driven by gut microbial dysbiosis and metabolic dysfunction. Matrine, a natural alkaloid with anti-inflammatory properties, shows therapeutic potential; however, its mechanisms involving the coordinated modulation of bacteria, fungi, and host intestinal luminal metabolism remain unclear.MethodsWe evaluated the therapeutic e…

BackgroundHepatocellular carcinoma (HCC) remains a major global health burden, and traditional Chinese medicine (TCM) offers complementary therapeutic advantages. Although Huachansu (HCS), a clinically used TCM preparation, contains key bioactive components, including bufalin (BFL) and cinobufotalin (CBF), its antitumor mechanisms remain unclear.MethodsLC–MS profiling was performed to characteriz…

The use of renewable energy, electric vehicles, and high-density compact devices requires the power density, long-term stability, and long cycle life of the electrochemical energy storage (ESS) systems. Ion transport, charge storage and mechanical stability of the electrode can be improved with high specific surface area and porous electrodes with well-designed pore structures and high accessibil…

Solid-state lithium batteries (SSLBs) have attracted extensive attention as next-generation energy-storage systems because they offer improved safety and the possibility of coupling lithium metal anodes with high-energy cathodes. Among the many development directions of SSLBs, high-voltage systems are particularly important because they provide a direct pathway toward higher energy density. Howev…

Plasmonic nanoparticles (NPs) enable exceptional light harvesting via localized surface plasmon resonances (LSPR), yet their photocatalytic utility is limited by ultrafast charge recombination and surface contamination from synthesis. Here, we overcome these challenges by applying the surface chemistry of silicon nanocrystals (SiNCs) to synthesize hybrid nanostructures of uncoated silver nanopart…