Results in Chemistry最新文献

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Unveiling the therapeutic potential of 1,2,4-oxadiazole derivatives: An updated review 揭示1,2,4-恶二唑衍生物的治疗潜力:最新综述
IF 2.5
Results in Chemistry Pub Date : 2025-05-01 DOI: 10.1016/j.rechem.2025.102271
Hussam Elddin Nabeih Khasawneh , Ali Abdulrazzaq Abdulhussein Alrikabi , Amran M. AL-Erjan , Mustafa Jawad Kadham , Raed Fanoukh Aboqader Al-Aouadi , Natrayan Lakshmaiya , Roziyeva Muhayyo , Stefan Bräse , Hadeer M. Farhan
{"title":"Unveiling the therapeutic potential of 1,2,4-oxadiazole derivatives: An updated review","authors":"Hussam Elddin Nabeih Khasawneh ,&nbsp;Ali Abdulrazzaq Abdulhussein Alrikabi ,&nbsp;Amran M. AL-Erjan ,&nbsp;Mustafa Jawad Kadham ,&nbsp;Raed Fanoukh Aboqader Al-Aouadi ,&nbsp;Natrayan Lakshmaiya ,&nbsp;Roziyeva Muhayyo ,&nbsp;Stefan Bräse ,&nbsp;Hadeer M. Farhan","doi":"10.1016/j.rechem.2025.102271","DOIUrl":"10.1016/j.rechem.2025.102271","url":null,"abstract":"<div><div>1,2,4-Oxadiazole derivatives, a prominent class of nitrogen-containing heterocycles, have gained considerable attention recently due to their broad spectrum of biological activities. This review focuses on the most recent developments (2018–2024) in the exploration of their therapeutic potential. Studies have highlighted the efficacy of 1,2,4-oxadiazole derivatives in multiple domains, including anticancer, antimicrobial, antidiabetic, anti-inflammatory, and neuroprotective applications. These compounds have demonstrated promising results, particularly in combating drug-resistant pathogens, managing metabolic disorders, and offering potential treatments for neurodegenerative diseases. With a growing body of research supporting their diverse biological roles, 1,2,4-oxadiazole derivatives continue to be a significant focus in drug discovery and development. This review compiles key findings from recent studies, offering insights into their therapeutic applications and potential future directions for research.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102271"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143898537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Innovative strategies in the fight against bacterial infections: Phage therapy, nanotechnology, and new antimicrobial agents for multidrug-resistant pathogens 对抗细菌感染的创新策略:噬菌体治疗、纳米技术和针对多重耐药病原体的新型抗菌剂
IF 2.5
Results in Chemistry Pub Date : 2025-05-01 DOI: 10.1016/j.rechem.2025.102304
Ritu Kashyap , Sneha Tiwari , Sankha Bhattacharya
{"title":"Innovative strategies in the fight against bacterial infections: Phage therapy, nanotechnology, and new antimicrobial agents for multidrug-resistant pathogens","authors":"Ritu Kashyap ,&nbsp;Sneha Tiwari ,&nbsp;Sankha Bhattacharya","doi":"10.1016/j.rechem.2025.102304","DOIUrl":"10.1016/j.rechem.2025.102304","url":null,"abstract":"<div><div>The global health community faces a vital threat from Multidrug-resistant (MDR) bacterial infections which demands new approaches in antimicrobial strategies. This document assesses three sophisticated methods which include CRISPR-Cas gene editing as well as bacteriophage therapy and nanotechnology-based antimicrobials. Through CRISPR-Cas technology scientists can exactly target harmful bacteria in genomes maintaining beneficial microbes in their natural place. The use of naturally occurring viral agents in bacteriophage therapy allows physicians to treat specific bacterial strains while showing efficiency and adaptability in the process. Nanotechnology-based antimicrobial treatments employ metal nanoparticles along with nanocarriers to strengthen medications and break bacterial cell walls which generates reactive oxygen species (ROS) for bacterial destruction. These innovative therapeutic options create an alternative to antibiotics because they provide specific treatment alternatives that effectively combat infections resisting drug treatment. The adoption of new solutions in healthcare is currently slowed by market obstacles alongside regulatory obstacles and pharmaceutical obstacles. Interdisciplinary collaboration with further research and strong clinical trials must be performed to guarantee both safety and efficacy when combating these challenges. Medical practitioners can build long-term solutions for MDR bacterial infections through combining novel therapies which will simultaneously fight antibiotic resistance while enhancing global healthcare results.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102304"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143894866","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations 利用基于结构的虚拟筛选、ADMET、基于DFT的稳定性方法和分子动力学模拟对马尔堡病毒VP35可能抑制剂的计算机研究
IF 2.5
Results in Chemistry Pub Date : 2025-05-01 DOI: 10.1016/j.rechem.2025.102278
Mohamed Mouadh Messaoui , Mebarka Ouassaf , Nada Anede , Shafi Ullah Khan , Kannan R.R. Rengasamy , Bader Y. Alhatlani
{"title":"In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations","authors":"Mohamed Mouadh Messaoui ,&nbsp;Mebarka Ouassaf ,&nbsp;Nada Anede ,&nbsp;Shafi Ullah Khan ,&nbsp;Kannan R.R. Rengasamy ,&nbsp;Bader Y. Alhatlani","doi":"10.1016/j.rechem.2025.102278","DOIUrl":"10.1016/j.rechem.2025.102278","url":null,"abstract":"<div><div>This work mainly focused on the valorization of reported metabolites from Maesa perlarius plant to generate only derivatives of optimal molecules, followed by structure-based virtual screening (SBVS), ADMET, DFT and molecular dynamics studies to suggest possible MARV “Marburg virus” VP35 inhibitors. The results indicated the drug candidacy of a single ligand after using several screening steps between score limits, e-pharmacophore screening and fitness constraints, ADMET profile, the <strong>CID_144548213</strong> scored −5.414 kcal/mol when glide xp docking compared to a control (<em>Remdesivir</em>) which scored −5.282 kcal/mol. Notwithstanding the relative difference in chemical stability observed compared to the control, due to both the band gap and the extra-precision docking energies, a clear advantage in the pharmacological profile was noted for the top hit molecule, a satisfactory result considering a new study related to such viral phenomenon. The chemical descriptors were determined based on DFT to examine the chemical reactivity. The molecular dynamics confirmed that the top hit molecule <strong>CID_144548213</strong> and control molecule held parallel stability profiles, qualifying <strong>CID_144548213</strong> as a possible inhibitor of MARV VP35.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102278"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143894868","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Base-free oxidative coupling of 2-aminophenol to questiomycin A over microwave-synthesized titania-supported RuAu and RuPd catalysts 微波合成钛负载RuAu和RuPd催化剂上2-氨基苯酚与问题霉素A的无碱氧化偶联
IF 2.5
Results in Chemistry Pub Date : 2025-05-01 DOI: 10.1016/j.rechem.2025.102324
Thandiwe Patience Mntambo , Letlhogonolo Fortunate Mabena , Mzamo Shozi , Mabuatsela Virginia Maphoru
{"title":"Base-free oxidative coupling of 2-aminophenol to questiomycin A over microwave-synthesized titania-supported RuAu and RuPd catalysts","authors":"Thandiwe Patience Mntambo ,&nbsp;Letlhogonolo Fortunate Mabena ,&nbsp;Mzamo Shozi ,&nbsp;Mabuatsela Virginia Maphoru","doi":"10.1016/j.rechem.2025.102324","DOIUrl":"10.1016/j.rechem.2025.102324","url":null,"abstract":"<div><div>This study focuses on the application of highly dispersed noble metal catalysts in green oxidative coupling of 2-aminophenol to biologically active questiomycin A. Owing to its environmental friendliness and cost effectiveness, microwave-assisted polyol method (MW) was used in the preparation of titania-supported monometallic 1Ru, 1Pd, 1Au and bimetallic 1Ru1Pd and 1Ru1Au catalysts. The characteristics of the catalysts were examined by SEM, TEM, nitrogen-physisorption, XPS and XRD analysis. The perfomance of the catalysts were tested in the oxidative coupling of 2-aminophenol (<strong>1</strong>) with H<sub>2</sub>O<sub>2</sub> at room temperature (r.t) and under reflux. The coupling of 2-aminophenol (<strong>1</strong>) yielded questiomycin A (2-amino-3H-phenoxazin-3-one, <strong>2</strong>) as a major product. A high yield of 94 % for <strong>2</strong> was obtained over 1Ru1Pd catalyst in MeOH at r.t, whereas 54 % yield of <strong>2</strong> was obtained over 1RuAu under the same reaction conditions. However, 1Ru1Au displayed an improved catalytic activity in MeNO<sub>2</sub> at r.t with a yield of 68 % for <strong>2</strong>. An increasing trend in the yield of <strong>2</strong> was observed for both catalysts when the reaction temperature was increased. When compared to the monometallic catalysts, bimetallic catalysts were found to be highly active and selective in the oxidative coupling of <strong>1</strong>.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102324"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Discovery of novel potential small-molecule inhibitors of MMP-9 based on a pharmacophore virtual screening strategy 基于药效团虚拟筛选策略的新型潜在MMP-9小分子抑制剂的发现
IF 2.5
Results in Chemistry Pub Date : 2025-05-01 DOI: 10.1016/j.rechem.2025.102293
Yi Wang , Xuekun Shao , Ping Wang
{"title":"Discovery of novel potential small-molecule inhibitors of MMP-9 based on a pharmacophore virtual screening strategy","authors":"Yi Wang ,&nbsp;Xuekun Shao ,&nbsp;Ping Wang","doi":"10.1016/j.rechem.2025.102293","DOIUrl":"10.1016/j.rechem.2025.102293","url":null,"abstract":"<div><h3>Background</h3><div>Matrix metalloproteinases (MMPs) are a class of calcium-dependent, zinc-containing endopeptidases involved in several cellular processes. MMP-9, among MMP isoforms, drives tumor invasion, rheumatoid arthritis, and osteoarthritis via extracellular matrix degradation in the tumor microenvironment and cartilage, and by promoting angiogenesis. Although progress has been made in the development of MMP-9 inhibitors, concerns about their potential side effects still exist.</div></div><div><h3>Objective</h3><div>This study aimed to identify safe and effective candidate inhibitors of MMP-9.</div></div><div><h3>Methods</h3><div>In this study, computational methods were employed to identify effective and safe MMP-9 inhibitors from the ZINC database. Initially, a pharmacophore model was formulated based on the crystal structure of the MMP-9 complex (PDB ID: <span><span>5I12</span><svg><path></path></svg></span>) using the Pharmit tool. This model was subsequently used to screen 70 promising molecules from the ZINC database. Comprehensive analyses, including ADMET prediction, molecular docking, and molecular dynamics simulations, were conducted to evaluate the drug properties, binding affinity, and stability of these compounds.</div></div><div><h3>Results</h3><div>The screening process identified five molecules with the potential to serve as effective MMP-9 inhibitors. These compounds exhibited excellent drug properties and lower toxicity. They demonstrated strong interactions with the active site residues, high binding affinity, and minimal fluctuations in the protein structure, forming compact complexes. Notably, ZINC1069371 showed a higher dissociation tendency and lower toxicity compared to other candidates. Additionally, these compounds exhibited structural novelty compared to known MMP-9 inhibitors.</div></div><div><h3>Conclusion</h3><div>This study has identified five novel small-molecule inhibitors of MMP-9. These findings can be further validated through in vitro experiments to confirm their activity and safety.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102293"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Eco-friendly synthesis of silver nanoparticles using the fungus Alternaria sp. OP242500: Optimization through box-Behnken design 利用真菌Alternaria sp. OP242500环保合成纳米银:通过box-Behnken设计优化
IF 2.5
Results in Chemistry Pub Date : 2025-05-01 DOI: 10.1016/j.rechem.2025.102265
Saydeh Fatemeh Hoseini-Nilaki , Morahem Ashengroph , Musa Moetasam Zorab
{"title":"Eco-friendly synthesis of silver nanoparticles using the fungus Alternaria sp. OP242500: Optimization through box-Behnken design","authors":"Saydeh Fatemeh Hoseini-Nilaki ,&nbsp;Morahem Ashengroph ,&nbsp;Musa Moetasam Zorab","doi":"10.1016/j.rechem.2025.102265","DOIUrl":"10.1016/j.rechem.2025.102265","url":null,"abstract":"<div><div>Fungi efficiently biosynthesize nanoparticles by utilizing their enzymatic and metabolic functions to reduce metal ions and improve colloidal stability. This study presents a sustainable method for producing silver nanoparticles through a cell-free extract from the fungus <em>Alternaria</em> sp. OP242500, emphasizing its value for green nanotechnology applications. Key synthesis parameters, including silver acetate concentration, pH, temperature, and incubation time, were optimized using the Box-Behnken design. Under optimal conditions (5.5 mM silver acetate, pH 7.8, 33.5 °C, and 96 h), the synthesized nanoparticles achieved an optical density of 2.11 at 430 nm, closely matching the predicted value of 2.15 with an accuracy of 98.14 %<strong>.</strong> Structural and stability analyses conducted through UV–visible spectroscopy, scanning electron microscopy, X-ray diffraction, zeta potential analysis, and Fourier-transform infrared spectroscopy confirmed the formation of uniformly spherical, well-crystallized silver nanoparticles with a face-centered cubic structure. The biosynthesized nanoparticles exhibited sizes ranging from 10.9 to 68.5 nm and displayed excellent colloidal stability, as evidenced by a zeta potential value of −20.8 mV. These findings demonstrate the efficiency of the fungal extract-based synthesis method and underscore its promising applications in medicine, nanotechnology, and environmental science.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102265"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143891140","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pre-formulation development of highly potent nontuberculous mycobacterial agents 强效非结核分枝杆菌制剂的配方前研制
IF 2.5
Results in Chemistry Pub Date : 2025-05-01 DOI: 10.1016/j.rechem.2025.102307
Satish G. Agrawal, E. Jeffrey North, Alekha K. Dash
{"title":"Pre-formulation development of highly potent nontuberculous mycobacterial agents","authors":"Satish G. Agrawal,&nbsp;E. Jeffrey North,&nbsp;Alekha K. Dash","doi":"10.1016/j.rechem.2025.102307","DOIUrl":"10.1016/j.rechem.2025.102307","url":null,"abstract":"<div><div>Nontuberculous mycobacteria (NTM) are pathogens that particularly infect patients with structural lung diseases, such as chronic obstructive pulmonary disease or cystic fibrosis. Several novel indole-2-carboxamides (ICs) that were synthesized in our laboratory have demonstrated potent antimicrobial activity against a wide panel of NTM pathogens with <em>in vivo</em> efficacy against <em>Mycobacterium tuberculosis</em> and <em>Mycobacterium abscessus</em>-infected mouse models. Lead ICs suffer poor aqueous solubility and permeability leading to high dosing regimens to achieve efficacy. The objective of this work is to conduct preformulation studies on two of the lead ICs (N2 and N21, US Patent 20180036283A1). Scanning electron microscopy (SEM), thermal analyses [differential scanning calorimetry (DSC), thermogravimetric analysis (TGA)], hot-stage microscopy (HSM)], and X-ray powder diffraction (XRD) were used for their solid-state characterization. Octanol/water partition coefficient (LogP), pKa, solubility, pH stability, intrinsic dissolution and Caco-2 cell monolayer permeability were determined. Thermal analyses and XRD indicated that both ICs are crystalline solids. N21 exists at least in two polymorphic forms and the polymorphic transition was monotropic in nature. However, N2 did not show any polymorphism. These molecules with poor aqueous solubility (&lt;0.2 μg/mL), and high Caco-2 cell monolayer permeability (&gt;18 × 10<sup>−6</sup> cm/s), suggested that both ICs belong to Biopharmaceutics Classification System (BCS) class II and may pose absorption and bioavailability challenges <em>in vivo</em>, primarily due to the poor aqueous solubility. The BCS class II designation is defined by marketed doses, therefore, since N2 and N21 are currently under development, our class II designation is defined by the poor aqueous solubility and high permeability. These molecules are weakly acidic and most stable at pH 6.8 with pKa values between 6.7 and 7.9. Results from the preformulation studies set the stage for the formulation of these drug candidates for clinical investigation and new drug application in the future for the treatment of NTM infections.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102307"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143912837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Microplastics in Spanish Eye Drops: Hidden contaminants in ophthalmic formulations 西班牙滴眼液中的微塑料:眼科配方中隐藏的污染物
IF 2.5
Results in Chemistry Pub Date : 2025-05-01 DOI: 10.1016/j.rechem.2025.102332
Claudio Casella , Luis Ramos-Guerrero , Umberto Cornelli
{"title":"Microplastics in Spanish Eye Drops: Hidden contaminants in ophthalmic formulations","authors":"Claudio Casella ,&nbsp;Luis Ramos-Guerrero ,&nbsp;Umberto Cornelli","doi":"10.1016/j.rechem.2025.102332","DOIUrl":"10.1016/j.rechem.2025.102332","url":null,"abstract":"<div><div>Microplastics (MPs) are spread out in the environment and in several food, pharmaceutical, and caring products, which imply a high exposure to humans. In this regard, this study aimed to evaluate the presence of MPs in a type of ophthalmic product commonly used in Spain. Multi-use eye drops formulated by hyaluronic acid- and no hyaluronic acid-base were evaluated. As well as, three discarding modes (first drop, first five drops, and half content) were studied. Worryingly, the total eye drops sample contained MPs. Those MPs found present non-color, irregular fragments and film shapes with a majority size range of 11–30 μm. MPs were identified as polyethylene (PE) and polypropylene (PP) by micro-FTIR analysis. The interaction between MPs and the components of eye drops is discussed and correlated with the possible effects for eyes health. Moreover, dry eye syndrome is highly prevalent in Spain. The regular prescription of eye drops as a treatment, along with the presence of microplastics in these products has raised concerns about consumer health. It is a priority to prevent the indiscriminate misuse of these ophthalmic products, and in cases of use, it is recommended to adopt good practices as the recommended in this study.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102332"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917508","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cerium oxide nanoparticles, physical and chemical properties, applications and toxicological implications: A review 氧化铈纳米颗粒,理化性质,应用和毒理学意义:综述
IF 2.5
Results in Chemistry Pub Date : 2025-05-01 DOI: 10.1016/j.rechem.2025.102302
Mohammad Mohajeri , Reza Momenai , Somayyeh Karami-Mohajeri , Mandana Ohadi , Mohammad Amin Raeisi Estabragh
{"title":"Cerium oxide nanoparticles, physical and chemical properties, applications and toxicological implications: A review","authors":"Mohammad Mohajeri ,&nbsp;Reza Momenai ,&nbsp;Somayyeh Karami-Mohajeri ,&nbsp;Mandana Ohadi ,&nbsp;Mohammad Amin Raeisi Estabragh","doi":"10.1016/j.rechem.2025.102302","DOIUrl":"10.1016/j.rechem.2025.102302","url":null,"abstract":"<div><div>The use of engineered nanomaterials, specifically cerium oxide nanoparticles (CeO<sub>2</sub> NPs), has raised concerns about their potential toxicity and interactions with biological and ecological systems. Due to their small size and large surface area-to-volume ratios, CeO<sub>2</sub> NPs have unique physicochemical properties that can affect their behavior and toxicity. While these properties can be beneficial in biomedical and industrial applications, they can also increase cellular uptake, reactivity, and oxidative stress in living organisms. As a result, nanotoxicology has become an important interdisciplinary field at the intersection of nanotechnology, biology, and environmental science. However, the safety assessment of CeO<sub>2</sub> NPs is still being investigated, as their ability to disperse and persist in environmental media such as water, soil, and air presents complex ecotoxicological challenges. Additionally, discrepancies in toxicity outcomes are often attributed to differences in synthesis methods, particle size distribution, surface modifications, and aggregation behavior. This review aims to provide a comprehensive overview of current research on the toxicity and environmental fate of CeO<sub>2</sub> NPs, highlighting the relationship between their physicochemical properties and biological interactions, and emphasizing the need for standardized testing protocols to ensure reliable risk assessment.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102302"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143898536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
An experimental-computational analysis of molecular interactions and its effect on thermodynamic properties of mixtures of isobutanol and ethylbenzene 分子相互作用及其对异丁醇和乙苯混合物热力学性质影响的实验-计算分析
IF 2.5
Results in Chemistry Pub Date : 2025-05-01 DOI: 10.1016/j.rechem.2025.102286
Zahra Fakhri, Azim Soltanabadi
{"title":"An experimental-computational analysis of molecular interactions and its effect on thermodynamic properties of mixtures of isobutanol and ethylbenzene","authors":"Zahra Fakhri,&nbsp;Azim Soltanabadi","doi":"10.1016/j.rechem.2025.102286","DOIUrl":"10.1016/j.rechem.2025.102286","url":null,"abstract":"<div><div>In order to comprehensively examine the structure and interactions within the system of isobutanol and ethylbenzene, as well as their binary mixture, both experimental and computational studies were conducted. In the experimental part, the densities<span><math><mo>,</mo><mi>ρ</mi><mo>,</mo></math></span>of these substances and various mole fractions of their mixture were measured at temperatures ranging from 293.15 K to 313.15 K and at an absolute pressure of 86.7 kPa. Based on the obtained density data, thermodynamic properties such as excess molar volumes<span><math><mo>,</mo><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup><mo>,</mo></math></span>thermal expansion coefficients <span><math><mo>,</mo><mi>α</mi><mo>,</mo></math></span>excess thermal expansion coefficient<span><math><mo>,</mo><msup><mi>α</mi><mi>E</mi></msup><mo>,</mo></math></span>and isothermal coefficient of excess molar enthalpy<span><math><mo>,</mo><msub><mfenced><mrow><mi>∂</mi><msubsup><mi>H</mi><mi>m</mi><mi>E</mi></msubsup><mo>/</mo><mi>∂</mi><mi>P</mi></mrow></mfenced><mrow><mi>T</mi><mo>,</mo><msub><mi>x</mi><mi>i</mi></msub></mrow></msub></math></span>,were determined. The Redlich-Kister polynomial equation was used to fit the data. The interactions between both components and their mixtures were analyzed and the system's non-ideal behavior was discussed. In the computational section, Density Functional Theory (DFT) calculations were performed to determine the optimized structures and hydrogen bond interactions in isobutanol, as well as the effect of ethylbenzene on isobutanol. Additionally, Frontier Molecular Orbital (FMO) analysis, molecular electrostatic potential (MEP) surface plots, and the Atoms in Molecules (AIM) approach were employed. Finally, molecular dynamics (MD) simulations were carried out, and the results were used to calculate densities and radial distribution functions (RDFs) at 298.15 K and 1 atm. These functions provided valuable insights into the interactions within the system. At the end, the results obtained from the combination of experimental and computational methods are presented.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102286"},"PeriodicalIF":2.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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