MoleculesPub Date : 2025-05-27DOI: 10.3390/molecules30112330
Muhammad Majid, Anam Farhan, Muhammad Imran Asad, Muhammad Rashid Khan, Syed Shams Ul Hassan, Ihsan-Ul Haq, Simona Bungau
{"title":"RETRACTED: Majid et al. An Extensive Pharmacological Evaluation of New Anti-Cancer Triterpenoid (Nummularic Acid) from <i>Ipomoea batatas</i> through In Vitro, In Silico, and In Vivo Studies. <i>Molecules</i> 2022, <i>27</i>, 2474.","authors":"Muhammad Majid, Anam Farhan, Muhammad Imran Asad, Muhammad Rashid Khan, Syed Shams Ul Hassan, Ihsan-Ul Haq, Simona Bungau","doi":"10.3390/molecules30112330","DOIUrl":"https://doi.org/10.3390/molecules30112330","url":null,"abstract":"<p><p>The journal retracts the article \"An Extensive Pharmacological Evaluation of New Anti-Cancer Triterpenoid (Nummularic Acid) from <i>Ipomoea batatas</i> through In Vitro, In Silico, and In Vivo Studies\" [...].</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144160691","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2025-05-21DOI: 10.3390/molecules30102248
Laura Crociani
{"title":"Metal-Free Graphene-Based Derivatives as Oxygen Reduction Reaction Electrocatalysts in Energy Conversion and Storage Systems: An Overview.","authors":"Laura Crociani","doi":"10.3390/molecules30102248","DOIUrl":"https://doi.org/10.3390/molecules30102248","url":null,"abstract":"<p><p>Oxygen reduction reaction (ORR) is one of the most important reactions in electrochemical energy storage and conversion devices. To overcome the slow kinetics, minimize the overpotential, and make this reaction feasible, efficient, and stable, electrocatalysts are needed. Metal-free graphene-based systems are considered promising and cost-effective ORR catalysts with adjustable structures. This review is meant to give a rational overview of the graphene-based metal-free ORR electrocatalysts, illustrating the huge amount of related research developed particularly in the field of fuel cells and metal-air batteries, with particular attention to the synthesis procedures. The novelty of this review is that, beyond general aspects regarding the synthesis and characterization of graphene, above 90% of the various graphene (doped and undoped species, composites)-based ORR electrocatalysts have been reported, which represents an unprecedented thorough collection of both experimental and theoretical studies. Hundreds of references are included in the review; therefore, it can be considered as a <i>vademecum</i> in the field.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144160376","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Systematic Optimization of Complex Salt Roasting and Leaching Conditions for Efficient Extraction of Lithium, Rubidium and Cesium from Lepidolite.","authors":"Jihan Gu, Binjun Liang, Xianping Luo, Weiquan Yuan, Bin Xiao, Xuekun Tang","doi":"10.3390/molecules30102244","DOIUrl":"https://doi.org/10.3390/molecules30102244","url":null,"abstract":"<p><p>A complex salt roasting-water leaching process was developed and optimized for the efficient extraction of lithium (Li), rubidium (Rb), and cesium (Cs) from lepidolite. The effects of roasting parameters (temperature, time, and complex salt composition) and leaching parameters (temperature, time, and liquid-solid ratio) were systematically investigated. Optimal roasting conditions were found to be 900 °C for 60 min with a complex salt composition of Lepidolite:Na<sub>2</sub>SO<sub>4</sub>:CaCl<sub>2</sub>:CaCO<sub>3</sub> = 1:0.5:0.3:0.05, while optimal leaching conditions were 60 °C, 60 min, and a liquid-solid ratio of 3:1, achieving the highest leaching efficiencies of 94.60%, 83.33%, and 82.95% for Li<sub>2</sub>O, Rb<sub>2</sub>O, and Cs<sub>2</sub>O, respectively. XRD and SEM characterizations confirmed the decomposition of lepidolite, formation of water-soluble phases during roasting, and selective separation of Li, Rb, and Cs from insoluble phases during leaching. The porous structure of the roasted product facilitated the dissolution of target metals. This study provides valuable insights and guidance for the efficient extraction of Li, Rb, and Cs from lepidolite, contributing to the comprehensive utilization of this resource.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144160377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Identification of the Cytotoxic Transglutaminase from <i>Mycobacterium</i> spp. That Is Involved in RIPK1 Activation.","authors":"Xinting Zhang, Yikai Zhang, Xiao Feng, Yueying Wang, Si-Shang Li, Mei-Yi Yan, Yi-Cheng Sun, Qi Jin, Feng Jiang","doi":"10.3390/molecules30102251","DOIUrl":"https://doi.org/10.3390/molecules30102251","url":null,"abstract":"<p><p>Although the global incidence of tuberculosis has declined in recent years, tuberculosis remains a major global public health challenge. The <i>Mycobacterium tuberculosis</i> complex (MTBC) including <i>M. tuberculosis</i>, <i>M. bovis</i>, <i>M. microti</i>, etc., is the deadliest <i>Mycobacterium</i> spp. that needs more attention. Research on <i>M. microti</i> is significant as it is a zoonotic pathogen that can spread between animals and humans. By exploring the function of a transglutaminase in <i>M. microti</i> (MmTG), which is widely distributed in <i>Mycobacterium</i> and other species, a potential cytotoxic effector has been characterized. MmTG inhibits cell proliferation by inducing the phosphorylation of RIPK1 (receptor-interacting serine/threonine-protein kinase 1) and the Cys159 of MmTG is the highly conserved residue related to its cytotoxicity. Understanding MmTG and its homologs can provide more insights into the pathogenic mechanisms of mycobacteria and contribute to the development of more effective therapeutic strategies against mycobacterial infections.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144160543","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Analysis of Volatile Compounds with Odor Characteristics in Dianhong, Chuanhong, and Keemunhong Based on SPME-GC×GC-MS.","authors":"Sinuo Li, Qi Meng, Chunli Huang, Peihan Zhou, Sirui Yao, Yamin Guo, Xiaojun Wang","doi":"10.3390/molecules30102233","DOIUrl":"https://doi.org/10.3390/molecules30102233","url":null,"abstract":"<p><p>China is the place of origin and main producer of black tea worldwide, with Dianhong (DH), Chuanhong (CH), and Keemunhong (KH) being the famous Chinese black teas. The contents of various odor components in black teas differ with their origins. However, the effects of these differences on the presentation of distinctive odor characteristics in various products remain unclear. We aimed to elucidate the odor characteristics and odor compounds of these three black teas; to this end, we performed a sensory evaluation and multivariate statistical analysis based on comprehensive two-dimensional gas chromatography-mass spectrometry (GC×GC-MS) results. The sensory evaluation revealed that the odor characteristics of DH were floral and fruity, whereas sweet and herbal-like odors were more intense in CH and QH. A total of 119 volatile compounds were detected, with alcohols, aldehydes, and esters being the main volatile compounds. Among them, 41 volatile compounds were identified with an odor activity value (OAV) of >1, and 24 of them were selected through principal component analysis, hierarchical cluster analysis, and orthogonal partial least squares discriminant analysis as marker substances to distinguish the three teas; thus, 24 volatile compounds are important odor compounds of DH, CH, and QH.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144160565","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Impact of Geographical Origin on the Contents of Inorganic Elements and Bioactive Compounds in <i>Polygonum perfoliatum</i> L.","authors":"Yanping Zhang, Liyuan Zhao, Xinsheng Wang, Chenxi Zhang, Haichao Zuo, Di Gao","doi":"10.3390/molecules30102231","DOIUrl":"https://doi.org/10.3390/molecules30102231","url":null,"abstract":"<p><p>This study investigated the correlation between thirteen inorganic elements, five key bioactive compounds, and environmental factors in <i>Polygonum perfoliatum</i> L. from fifteen different origins. Analyses were conducted using techniques such as ultrasound-assisted extraction, HPLC, ICP-AES, PCA, and HCA. The results indicate that the geographical origin significantly influences the contents of inorganic elements and bioactive compounds in <i>Polygonum perfoliatum</i> L., and a certain correlation exists among elements, compounds, and environmental factors. This research provides a theoretical foundation for the development and utilization of <i>Polygonum perfoliatum</i> L.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144160506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2025-05-21DOI: 10.3390/molecules30102241
Shile Wang, Li Dong, Ruichao Peng, Hongding Tang
{"title":"Green Synthesis of Trifluoromethanesulfonyl Fluoride as an Eco-Friendly Alternative to SF<sub>6</sub> Gas Insulation and Analysis of Its Acute Inhalation Toxicity.","authors":"Shile Wang, Li Dong, Ruichao Peng, Hongding Tang","doi":"10.3390/molecules30102241","DOIUrl":"https://doi.org/10.3390/molecules30102241","url":null,"abstract":"<p><p>This study demonstrates an eco-friendly synthesis of trifluoromethanesulfonyl fluoride (TFSF) as a sustainable SF<sub>6</sub> alternative. Optimized halogen exchange reactions using CF<sub>3</sub>SO<sub>2</sub>Cl/KF (3:1 ratio) with crown ether catalysis at low temperatures achieved 65% TFSF yield (97.9% purity). Scale-up trials in pressurized reactors showed >50% conversion and >90% selectivity. Acute inhalation tests (OECD standards) on Sprague-Dawley rats revealed transient toxicity at 20,000 ppm (4 h exposure), with survival rates >66% and LC<sub>50</sub> exceeding 22,600 ppm-significantly safer than SF<sub>6</sub>. These findings confirm TFSF's technical viability and low toxicity, positioning it as a practical insulating medium to curb SF<sub>6</sub> emissions. The methodology highlights precision halogen exchange control and systematic safety validation, offering actionable solutions for industrial adoption.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144160497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2025-05-21DOI: 10.3390/molecules30102232
Chun-Ling Zhang, Dao Su, Habuer Wang, Tegshi Muschin, Yun Wu, Yong-Sheng Bao, Huai-Yong Zhu
{"title":"Immobilized Copper Complexes on Coal-Bearing Kaolin for Catalyzing Allylic Ester Synthesis via C(<i>sp</i><sup>3</sup>)-H Bond Activation.","authors":"Chun-Ling Zhang, Dao Su, Habuer Wang, Tegshi Muschin, Yun Wu, Yong-Sheng Bao, Huai-Yong Zhu","doi":"10.3390/molecules30102232","DOIUrl":"https://doi.org/10.3390/molecules30102232","url":null,"abstract":"<p><p>Copper complexes have attracted significant interest for catalyzing oxidative dehydrogenative carboxylation of alkanes to form esters. Here, we report a heterogeneous catalyst, in which copper complexes are immobilized on coal-bearing kaolin for the synthesis of allylic esters via C(<i>sp</i><sup>3</sup>)-H bond activation through cross-dehydrogenation coupling reactions between cyclic alkanes and aromatic carboxylic acids. Systematic optimization of reaction conditions-including catalyst loading, copper content, oxidant, temperature, and reaction time-resulted in a high yield of 71% of allylic ester, comparable to homogeneous transition metal catalysts. The catalyst is easily recoverable via centrifugation and retains its activity over five consecutive reuse cycles. This system demonstrates broad substrate compatibility with various aromatic carboxylic acids and cyclic alkanes. Beyond offering an efficient and reusable catalytic route for allylic ester synthesis, this work highlights the potential of coal-bearing kaolin as a sustainable support material for transition metal catalysis and provides an environmentally benign method for activating inert C(<i>sp<sup>3</sup></i>)-H bonds.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144160550","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2025-05-21DOI: 10.3390/molecules30102240
Lorena Reyes-Vaquero, Elena Ibáñez, Soledad Sanz-Alférez, Gloria Nombela, Alma Angélica Del Villar-Martínez, Mónica Bueno
{"title":"Biological Activity Evaluation Against <i>Fusarium oxysporum</i>, <i>Fusarium circinatum,</i> and <i>Meloidogyne incognita</i> of Bioactives-Enriched Extracts of <i>Ruta graveolens</i> L.","authors":"Lorena Reyes-Vaquero, Elena Ibáñez, Soledad Sanz-Alférez, Gloria Nombela, Alma Angélica Del Villar-Martínez, Mónica Bueno","doi":"10.3390/molecules30102240","DOIUrl":"https://doi.org/10.3390/molecules30102240","url":null,"abstract":"<p><p><i>Ruta graveolens</i> L. has been described as possessing antifungal and nematicidal activity. Among the bioactive compounds present in this plant, alkaloids and furanocoumarins have attracted considerable attention. The aim of this study was to evaluate the in vitro biological activity of extracts from rue enriched in bioactive compounds against <i>Fusarium oxysporum</i>, <i>F. circinatum,</i> and <i>Meloidogyne incognita</i>, and to correlate the chemical profile of the extracts with their biological activities. Six extracts with contrasting chemical profiles, obtained by pressurized liquid extraction and supercritical fluid extraction using green solvents, were selected for biological evaluation. The highest <i>F. oxysporum</i> growth inhibition was achieved with the extracts enriched in fatty acids and furanocoumarins at concentrations of 4, 8, and 16 mg/mL, while for <i>F. circinatum</i>, the highest growth inhibition was obtained using the extract enriched in terpenes at 16 mg/mL; moreover, the six extracts evaluated caused mortality in <i>M. incognita</i>. Therefore, enriched extracts of <i>R. graveolens</i> might be considered as an alternative for pathogen control on economically important crops such as potatoes, tomatoes, and onions, among others. Correlations between biological activities and chemical compositions suggest the importance of fatty acids against <i>F. oxysporum</i>, fatty acids and terpenes against <i>F. circinatum,</i> and alkaloids, coumarins, and furanocoumarins for <i>M. incognita</i>.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144160628","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2025-05-21DOI: 10.3390/molecules30102247
Dmitry V Alimov, Artem S Poryvaev, Matvey V Fedin
{"title":"Pressure Sensitivity of UiO-66 Framework with Encapsulated Spin Probe: A Molecular Dynamics Study.","authors":"Dmitry V Alimov, Artem S Poryvaev, Matvey V Fedin","doi":"10.3390/molecules30102247","DOIUrl":"https://doi.org/10.3390/molecules30102247","url":null,"abstract":"<p><p>Probes sensitive to mechanical stress are in high demand for analyzing pressure distributions in materials. Metal-organic frameworks (MOFs) are especially promising for designing pressure sensors due to their structural tunability. In this work, using classical molecular dynamics (MD) simulations, we clarified the mechanism of exceptional pressure sensitivity of the material based on the UiO-66 framework with a trace amount of spin probes encapsulated in cavities. The role of defects in the MOF structure has been revealed using a combination of electron paramagnetic resonance (EPR) spectroscopy and MD calculations, and potential degradation pathways under mechanical stress have been proposed. The combined MD and EPR study provides valuable insights for further development of new MOF-based sensors applicable for non-destructive pressure mapping in various materials.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 10","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144160576","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}