Molecules最新文献

{"title":"<i>Cannabis sativa</i> L. Extract Increases COX-1, COX-2 and TNF-α in the Hippocampus of Rats with Neuropathic Pain.","authors":"Joanna Bartkowiak-Wieczorek, Małgorzata Jamka, Radosław Kujawski, Marcin Hołysz, Agnieszka Bienert, Kamila Czora-Poczwardowska, Michał Szulc, Przemysław Mikołajczak, Anna Bogacz, Anna-Maria Wizner, Karolina Wielgus, Ryszard Słomski, Edyta Mądry","doi":"10.3390/molecules30010194","DOIUrl":"10.3390/molecules30010194","url":null,"abstract":"<p><p>Inflammation is the critical component of neuropathic pain; therefore, this study aimed to assess the potential anti-inflammatory effects of <i>Cannabis sativa</i> L. extracts in a vincristine-induced model of neuropathic pain. The effects of different doses (5.0-40.0 mg/kg) of two <i>Cannabis sativa</i> L. extracts (B and D) on COX-1, COX-2, TNF-α, and NF-κB mRNA and protein levels were examined in the rat hippocampus, cerebral cortex, and blood lymphocytes. There were statistically significant differences in COX-1, COX-2, and TNF-α mRNA and protein expression in the hippocampus and cerebral cortex, with significant differences in COX-2 and TNF-α in the lymphocytes. Extract D dose-dependently increased COX-1 mRNA and protein in the hippocampus and cortex. In contrast, Extract B dose-dependently increased COX-1 mRNA and decreased COX-2 mRNA (in a dose of 7.5 mg/kg) and TNF-α protein levels in the cortex. <i>Cannabis sativa</i> L. extracts significantly influenced the expression of inflammatory genes and proteins, with effects varying based on dose and tissue type. The increased expression of COX-1, COX-2, and TNF-α (in comparison to groups receiving NaCl, vincristine, and gabapentin) in the rat hippocampus and COX-1 in the cerebral cortex suggests that <i>Cannabis</i> may have a pro-inflammatory effect. Due to species specificity, the results of our research based on rats require confirmation in humans. However, <i>Cannabis sativa</i> should be recommended with caution for treating pain with an inflammatory component.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11721898/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142965791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of Phosphate Marinades on the Quality and Flavor Characteristics of Prepared Beef.","authors":"Wanqi Wang, Maomao Zeng, Qiuming Chen, Zhaojun Wang, Zhiyong He, Jie Chen","doi":"10.3390/molecules30010202","DOIUrl":"10.3390/molecules30010202","url":null,"abstract":"<p><p>Phosphate has been widely used in beef to improve processing characteristics such as tenderness and water-holding capacity. However, the effects of phosphates on the quality and especially the flavor of beef are not well understood. This study investigated the influence of eight different phosphate marinade solutions on the quality and flavor of prepared beef. The results revealed that the thawing loss in the control group was 11.47%, and NaCl with sodium hexametaphosphate (SYCP) had the lowest thawing loss, with a value of 2.13%, which was reduced by 81.43% as compared to the control group. The shear force of the control group was 3.85 kg, and the shear work was 10.03 kg. The best tenderness was recorded in the NaCl with sodium hexametaphosphate (SYST) group, which had a shear force of 1.14 kg and shear work of 3.34 kg. The incorporation of phosphates suppressed fat oxidation and increased the total free amino acid content. Additionally, the levels of certain key volatile flavor compounds, particularly those associated with fat oxidation, such as hexanal, heptanal, octanal, and nonanal, were reduced. In terms of sensory evaluation, juiciness, flavor, tenderness, and overall acceptability in the treatment group were significantly increased (<i>p</i> < 0.05). Overall, the results indicate that adding phosphates can enhance the quality of processed beef, inhibit lipid oxidation, and improve sensory evaluation.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11721332/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142966105","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Artemisinin Stimulates Neuronal Cell Viability and Possess a Neuroprotective Effect In Vitro.","authors":"Sergey A Pukhov, Alexey V Semakov, Nadezhda E Pukaeva, Olga A Kukharskaya, Tatyana V Ivanova, Viktoriya S Kryshkova, Sergey O Bachurin, Michail S Kukharsky","doi":"10.3390/molecules30010198","DOIUrl":"10.3390/molecules30010198","url":null,"abstract":"<p><p>Artemisinin is a sesquiterpene lactone derived from the plant <i>Artemisia annua</i> L., renowned for its antimalarial activity. Based on this compound, various derivatives and analogues have been obtained that exhibit diverse biological activities, including clinically approved drugs. Recently, increasing evidence has highlighted the neuroprotective potential of artemisinin. In this study, we evaluated the effects of artemisinin on the viability of neuronal-like cells, including primary hippocampal neuronal cultures. Artemisinin exhibited a stimulating effect on SH-SY5Y and HEK-293 cells and enhanced the survival of primary neurons at low concentrations (1 µM). In contrast, artemisinin derivatives, such as dihydroartemisinin, anhydrodihydroartemisinin, and artemisitene, did not display similar stimulatory activity, suggesting that the intact lactone ring is crucial for this property. Furthermore, artemisinin demonstrated a protective effect against endoplasmic reticulum (ER) stress induced by the proteasome inhibitor MG132 in SH-SY5Y cells. However, it did not exhibit protective activity against oxidative stress induced by sodium arsenite. Additionally, artemisinin effectively inhibited the aggregation of mutated TDP-43 protein in transfected SH-SY5Y cells. These findings suggest that artemisinin exerts neuroprotective effects by targeting key molecular pathways associated with neurodegeneration, offering potential therapeutic insights for related conditions.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11723108/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142965864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al.","authors":"Qun Li, Tengchao Gao, Kuo Zhang, Xiangming Che, Guolong Ni","doi":"10.3390/molecules30010192","DOIUrl":"10.3390/molecules30010192","url":null,"abstract":"<p><p>As a graphene-like material, h-BN has stimulated great research interest recently due to its potential application for next-generation electronic devices. Herein, a systematic theoretical investigation of electronic structures and optical properties of C-doped and Cu-Al co-doped h-BN is carried out by the first-principles calculations. Firstly, two different C-doped h-BN structures for the para-position and ortho-position are constructed. The results show that the C ortho-doped h-BN (BCN) structure with a band gap of 3.05 eV is relatively stable, which is selected as a substate to achieve the Cu-Al co-doped h-BN. Based on this, the effect of the concentration of C atom doping on the electronic and optical properties of Cu-Al co-doped BC_xN (x = 0, 11.1% and 22.2%) is investigated. The results demonstrate that the band gap of Cu-Al co-doped BC_xN decreases and the optical properties improve with the increase in C atom concentration. The band gap and static dielectric constant of Cu-Al co-doped BC₀N, BC₁N and BC₂N are 0.98 eV, 0.87 eV and 0.23 eV and 2.34, 3.03 and 3.77, respectively. As for all Cu-Al co-doped BC_xN systems, the adsorption peak is red-shifted, and the peak intensity obviously decreases compared to the undoped h-BN. Additionally, the Cu-Al co-doped BC₂N exhibits the best response to visible light. This work will provide valuable guidance for designing and developing h-BN-based doping systems with good performance in the field of optical and photocatalysis.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11721394/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142966082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biorefining Brazilian Green Propolis: An Eco-Friendly Approach Based on a Sequential High-Pressure Extraction for Recovering High-Added-Value Compounds.","authors":"Guilherme Dallarmi Sorita, Wilson Daniel Caicedo Chacon, Monique Martins Strieder, Camilo Rodriguez-García, Alcilene Monteiro Fritz, Silvani Verruck, Germán Ayala Valencia, José A Mendiola","doi":"10.3390/molecules30010189","DOIUrl":"10.3390/molecules30010189","url":null,"abstract":"<p><p>Propolis is a valuable natural resource for extracting various beneficial compounds. This study explores a sustainable extraction approach for Brazilian green propolis. First, supercritical fluid extraction (SFE) process parameters were optimized (co-solvent: 21.11% <i>v</i>/<i>v</i> CPME, and temperature: 60 °C) to maximize yield, total phenolic content (TPC), antioxidant capacity, and LOX (lipoxygenase) inhibitory activity. GC-MS analysis identified 40 metabolites in SFE extracts, including fatty acids, terpenoids, phenolics, and sterols. After selecting the optimum SFE process parameters, a sequential high-pressure extraction (HPE) approach was developed, comprising SFE, pressurized liquid extraction (PLE) with EtOH/H₂O, and subcritical water extraction (SWE). This process was compared to a similar sequential extraction using low-pressure extractions (LPE) with a Soxhlet extractor. The HPE process achieved a significantly higher overall yield (80.86%) than LPE (71.43%). SFE showed higher selectivity, resulting in a lower carbohydrate content in the non-polar fraction, and PLE extracted nearly twice the protein amount of LPE-2. Despite the HPE selectivity, LPE extracts exhibited better acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and LOX inhibition, demonstrating that the neuroprotective and anti-inflammatory activity of the extracts may be associated with a symbiosis of a set of compounds. Finally, a comprehensive greenness assessment revealed that the HPE process proved more sustainable and aligned with green chemistry principles than the LPE method.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11722997/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142966058","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Effect of Alkyl Substituents on the Formation and Structure of Homochiral (<i>R</i>*,<i>R</i>*)-[R₂Ga(<i>µ</i>-OCH(Me)CO₂R')]₂ Species-Towards the Factors Controlling the Stereoselectivity of Dialkylgallium Alkoxides in the Ring-Opening Polymerization of <i>rac</i>-Lactide.","authors":"Magdalena Kaźmierczak, Łukasz Dobrzycki, Maciej Dranka, Paweł Horeglad","doi":"10.3390/molecules30010190","DOIUrl":"10.3390/molecules30010190","url":null,"abstract":"<p><p>Building on our previous studies, which have demonstrated that homochiral propagating species-(<i>R</i>*,<i>R</i>*)-[Me₂Ga(<i>µ</i>-OCH(Me)CO₂R)]₂-were crucial for the heteroselectivity of [Me₂Ga(<i>µ</i>-OCH(Me)CO₂Me)]₂ in the ring-opening polymerization (ROP) of racemic lactide (<i>rac</i>-LA), we have investigated the effect of alkyl groups on the structure and catalytic properties of dialkylgallium alkoxides in the ROP of <i>rac</i>-LA. Therefore, we have isolated and characterized the <i>rac</i>-[R₂Ga(<i>µ</i>-OCH(Me)CO₂Me]₂ (R = Et (<b>1</b>), <i>ⁱ</i>Pr (<b>2</b>) and <i>rac</i>-[R₂Ga(<i>µ</i>-OCH(Me)C₅H₄N]₂ (R = Et (<b>3</b>), <i>ⁱ</i>Pr (<b>4</b>)) complexes, to demonstrate the effect of alkyl groups on the chiral recognition induced the formation of the respective homochiaral species-(<i>R</i>*,<i>R</i>*)-[R₂Ga(<i>µ</i>-OCH(Me)CO₂Me)]₂ and (<i>R</i>*,<i>R</i>*)-[R₂Ga(<i>µ</i>-OCH(Me)C₅H₄N]₂. Moreover, we have investigated the structure of (<i>S</i>,<i>S</i>)-[R₂Ga(<i>µ</i>-OCH(Me)CO₂Me]₂ (R = Et ((<i>S</i>,<i>S</i>)-<b>1</b>, R = <i>ⁱ</i>Pr ((<i>S</i>,<i>S</i>)-<b>2</b>,) and their catalytic activity in the ROP of <i>rac</i>-LA. With an increase in the bulkiness of alkyl substituents on gallium the following can be observed: (a) the tendency for the formation of homochiral complexes decreased, (b) the symmetry of homochiral (<i>S</i>,<i>S</i>)-[R₂Ga(<i>µ</i>-OCH(Me)CO₂Me]₂ (M = Me, Et (<i>S</i>,<i>S</i>)-<b>1</b>), <i>ⁱ</i>Pr (<i>S</i>,<i>S</i>)-<b>2</b>) changed, and both have resulted in (c) lower or no heteroselectivtity across these complexes in the ROP of <i>rac</i>-LA. Importantly, the results have confirmed the crucial role of the chiral-induced formation of homochiral asymmetric dimers on the heteroselectivity of dialkylgallium alkoxides in the ROP of <i>rac</i>-LA.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11721103/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142966065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient Synthesis of <i>cis</i>,<i>cis</i>-Muconic Acid by Catechol Oxidation of Ozone in the Presence of a Base.","authors":"Kohtaro Katayama, Hiroki Hotta, Yoshio Tsujino","doi":"10.3390/molecules30010201","DOIUrl":"10.3390/molecules30010201","url":null,"abstract":"<p><p>Muconic acid, a crucial precursor in synthesizing materials like PET bottles and nylon, is pivotal for the anticipated growth in the textiles and plastics industries. This study presents a novel chemical synthesis route for <i>cis</i>,<i>cis</i>-muconic acid (ccMA) using catechol. Biochemical methods face scale-up challenges due to microorganism sensitivity and complex extraction processes, while chemical methods involve environmentally harmful substances and have low yields. Our research introduces a method that enhances ccMA yield to 56% by employing ozonation in the presence of an alkali, significantly simplifying the synthesis process. This one-step synthesis reduces reagent use and labor, aligns with green chemistry principles, and avoids using toxic chemicals. The methodology, involving the low-temperature ozonation of catechol with base addition, reduces ccMA degradation and improves yield, as confirmed by an HPLC analysis and replicated experiments. This promising approach could lead to sustainable industrial synthesis of muconic acid derivatives. Further investigations will focus on refining this method for larger-scale applications and testing its economic viability, aiming to optimize conditions for maximum efficiency and yield.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11721871/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142966125","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Luminescent Iridium-Terpyridine Complexes with Various Bis-Cyclometalated Ligands.","authors":"Ko Ikeda, Natsumi Yano, Makoto Handa, Yusuke Kataoka","doi":"10.3390/molecules30010193","DOIUrl":"10.3390/molecules30010193","url":null,"abstract":"<p><p>A series of luminescent bis-cyclometalated iridium complexes with 2,2':6',2″-terpyridine (tpy), [Ir(<i>C^N</i>)₂(tpy)]PF₆ (<i>C^N</i> = 2-phenylpyridinate (ppy) for <b>1</b>; benzo[h]quinolinate (bzq) for <b>2</b>; 1-phenylisoquinolinate (piq) for <b>3</b>; and 2-phenylbenzothiazolate (pbt) for <b>4</b>), have been synthesized and structurally characterized. Single-crystal X-ray diffraction analyses reveal that the tpy ligands of <b>1</b>-<b>4</b> are coordinated to the iridium center in a bidentate fashion, and the uncoordinated pendant pyridine rings in the tpy ligands of <b>1</b>-<b>4</b> form intramolecular π-π stacking interactions with a phenyl moiety of <i>C^N</i> ligands. In addition, the pendant pyridine ring in the tpy ligand of <b>1</b> forms an intramolecular hydrogen bonding interaction, unlike in <b>2</b>-<b>4</b>. Of interest, the photophysical properties of <b>1</b>-<b>4</b> are strongly influenced by the <i>C^N</i> ligands; <b>1</b> shows a luminescence band at 572 nm, with a short lifetime (τ) value of 80 nsec and a lower absolute luminescence quantum yield (Φ) of 3.72%, whereas <b>3</b> exhibits an intense luminescence band at 588 nm with a long τ value of 1965 nsec and a moderate Φ value of 9.57%. The density functional theory calculations revealed that the luminescence originates from the triplet metal-ligand to ligand charge transfer (³MLL'CT) excited state.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11722081/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142966157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Scaling Behavior of Ionic Conductance Dependent on Surface Charge Inside a Single-Digit Nanopore.","authors":"Anping Ji, Lang Zhou, Qiming Xiao, Jigang Liu, Wenqian Huang, Yun Yu, Zhengwei Zhang, Junhao Pi, Chenxi Yang, Haoxuan Chen","doi":"10.3390/molecules30010191","DOIUrl":"10.3390/molecules30010191","url":null,"abstract":"<p><p>The ionic conductance in a charged nanopore exhibits a power-law behavior in low salinity-as has been verified in many experiments (G0∝c0α)-which is governed by surface charges. The surface charge inside a nanopore determines the zeta potential and ion distributions, which have a significant impact on ion transport, especially in a single-digit nanopore with potential leakage. However, precisely measuring surface charge density in a single-digit nanopore remains a challenge. Here, we propose a methodology for exploring the power-law variation of ionic conductance, with potential leakage taken into account. We conducted experiments to measure the ionic current using silicon nitride nanopores and employed a continuous theory to explore the relationship between pore-bound concentration and surface charges. Considering that the influence of potential leakage on concentration follows a power-law relationship, we established a coefficient (α) to examine the controlling factors of potential leakage and modified the conductance model to obtain the ion mobility inside a nanopore.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11721664/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142965873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effectiveness of Different Organic Solvent Additions to Water Samples for Reducing the Adsorption Effects of Organic Pesticides Using Ultra-High-Performance Liquid Chromatography-Tandem Mass Spectrometry.","authors":"Yucan Liu, Xinyi Xu, Ying Wang, Yan Zhang, Jianbo Lu, Chengbin Liu, Jinming Duan, Hongwei Sun","doi":"10.3390/molecules30010200","DOIUrl":"10.3390/molecules30010200","url":null,"abstract":"<p><p>This study systematically investigated the effect of organic solvent addition on the detection signal intensity of 15 organic pesticides in water using ultra-high-performance liquid chromatography-electrospray ionization-tandem mass spectrometry (UHPLC-ESI-MS/MS). The analysis of chromatographic peak area ratios in ultrapure water (UPW) versus 30% methanol (MeOH)-UPW showed that the adsorption effects (AEs, mainly from injection vials with weaker polarity) were the main factor influencing the detection intensity of the organic pesticides. The AEs varied with pesticide type and concentration, especially for those with high logK_ow values and longer retention times, such as malathion, triadimefon, prometryn, S-metolachlor, diazinon, and profenofos. Significant differences were observed in the ability of five organic solvents (MeOH, dimethyl sulfoxide, isopropanol, acetonitrile, and acetone) to reduce AEs, with MeOH being the most effective. Optimal solvent ratios were determined to minimize AEs in aqueous solutions. Additionally, plastic injection vials caused greater AEs than glass injection vials, but the addition of organic solvents increased the detection intensity of the analytes for vials of both materials. Density functional theory calculations of the binding energies between pesticides (diazinon, malathion, and S-metolachlor) and vial materials further confirmed the effect of AE on the detection intensity of the analytes. This study showed that the addition of MeOH to real water samples effectively reduced or eliminated the effects of AEs, achieving a good linearity of calibration curves (0.05/0.1-5 μg/L, R² = 0.9853-0.9998), high sensitivity (LOD = 5-32 ng/L), precision (RSD = 1.4-14.5%), and accuracy (average recoveries = 80.6-121.8%). These results provide technical and methodological support for mitigating the effects of AEs on pesticide detection in water using UHPLC-ESI-MS/MS.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11722058/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142966038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}