Molecules最新文献

{"title":"Recent Advances in Alkaloids from Papaveraceae in China: Structural Characteristics and Pharmacological Effects","authors":"Meixian Zhang, Jing Yang, Yanping Sun, Hai-Xue Kuang","doi":"10.3390/molecules29163778","DOIUrl":"https://doi.org/10.3390/molecules29163778","url":null,"abstract":"The Papaveraceae plant family serves as a botanical reservoir for a variety of medicinal compounds that have been traditionally utilized in Chinese medicine for numerous generations. Growing attention towards the pharmaceutical potential of Papaveraceae has resulted in the identification of many alkaloids, which have attracted significant attention from the scientific community because of their structural complexity and wide range of biological activities, such as analgesic, antihypertensive, antiarrhythmic, anti-inflammatory, antibacterial, anti-tumor, anti-cancer, and other activities, making them potential candidates for medical use. The primary objective of this review is to analyze the existing literature on the historical use of Papaveraceae plants, focusing on their alkaloid structures and relationship with pharmacological effects, as well as provide a theoretical basis for their clinical application, with the goal of unveiling the future potential of Papaveraceae plants.","PeriodicalId":503105,"journal":{"name":"Molecules","volume":"68 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922298","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}

{"title":"Novel Approach for the Preparation of a Highly Hydrophobic Coating Material Exhibiting Self-Healing Properties","authors":"Uwe Holzdörfer, W. Ali, E. Schollmeyer, Jochen S Gutmann, Thomas Mayer-Gall, Torsten Textor","doi":"10.3390/molecules29163766","DOIUrl":"https://doi.org/10.3390/molecules29163766","url":null,"abstract":"A concept to prepare a highly hydrophobic composite with self-healing properties has been designed and verified. The new material is based on a composite of a crystalline hydrophobic fluoro wax, synthesized from montan waxes and perfluoroethylene alcohols, combined with spherical silica nanoparticles equipped with a hydrophobic shell. Highly repellent layers were prepared using this combination of a hydrophobic crystalline wax and silica nanoparticles. The novel aspect of our concept was to prepare a ladder-like structure of the hydrophobic shell allowing the inclusion of a certain share of wax molecules. Wax molecules trapped in the hydrophobic structure during mixing are hindered from crystallizing; therefore, these molecules maintain a higher mobility compared to crystallized molecules. When a thin layer of the composite material is mechanically damaged, the mobile wax molecules can migrate and heal the defects to a certain extent. The general preparation of the composite is described and XRD analysis demonstrated that a certain share of wax molecules in the composite are hindered to crystallize. Furthermore, we show that the resulting material can recovery its repellent properties after surface damage.","PeriodicalId":503105,"journal":{"name":"Molecules","volume":"84 24","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922143","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}

{"title":"Experiment and Molecular Dynamic Simulation on Interactions between 3,4-Bis(3-nitrofurazan-4-yl) Furoxan (DNTF) and Some Low-Melting-Point Explosives","authors":"Junming Yuan, Runsheng Huang, Jinying Wang, Xiwei Xing, Jing Wang, Tao Han, Qi Yang, Jia Yang","doi":"10.3390/molecules29163757","DOIUrl":"https://doi.org/10.3390/molecules29163757","url":null,"abstract":"3,4-bis(3-nitrofurazan-4-yl) furoxan (DNTF) is an explosive with excellent performance, and the use of DNTF as a high-energy component is of great significance for improving the comprehensive performance of weapons. To explore the effect of DNTF on low-melting-point molten carrier explosives, the compatibility between DNTF and other low-melting-point explosives was analyzed by differential scanning calorimetry, and mechanical sensitivity was tested. The compatibility and cohesive energy density between DNTF and other low-melting-point explosives were calculated by Materials Studio. The results showed that DNTF has good compatibility with most low-melting-point explosives, and the peak temperature change of the mixed system formed by melt-casting is not obvious. Among them, DNTF has the best compatibility with MTNP, TNT, and DNAN; moderate compatibility with DFTNAN and DNP; and the worst compatibility with DNMT. The sensitivity test results indicate that the combination of DNTF and TNT has the most significant reduction in mechanical sensitivity. DFTNAN and MTNP have better stability than DNTF and can generate strong interaction forces with DNTF. Other low-melting-point explosives mixed with DNTF have lower intermolecular forces than DNTF. The DNTF/MTNP system requires the most energy to phase change when heated compared to other mixed systems and is the least sensitive to heat. The DNTF/DNMT system has the lowest cohesive energy density and is the most sensitive to heat.","PeriodicalId":503105,"journal":{"name":"Molecules","volume":"57 24","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141929184","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}

{"title":"Unveiling the Potential of Vitamin D3 Orodispersible Films: A Comprehensive FTIR and UV–Vis Spectroscopic Study","authors":"Alfio Torrisi, M. Cutroneo, L. Torrisi, S. Lavalle, Alessia Forzina, Francesco Pegreffi","doi":"10.3390/molecules29163762","DOIUrl":"https://doi.org/10.3390/molecules29163762","url":null,"abstract":"Vitamin D3 is a crucial fat-soluble pro-hormone essential for bolstering bone health and fortifying immune responses within the human body. Orodispersible films (ODFs) serve as a noteworthy formulation strategically designed to enhance the rapid dissolution of vitamin D, thereby facilitating efficient absorption in patients. This innovative approach not only streamlines the assimilation process but also plays a pivotal role in optimizing patient compliance and therapeutic outcomes. The judicious utilization of such advancements underscores a paradigm shift in clinical strategies aimed at harnessing the full potential of vitamin D for improved patient well-being. This study aims to examine the vitamin D3 ODF structure using spectroscopic techniques to analyze interactions with excipients like mannitol. Fourier-transform infrared spectroscopy (FTIR) and ultraviolet–visible (UV–Vis) spectroscopy were utilized to assess molecular composition, intermolecular bonding, and vitamin D3 stability. Understanding these interactions is essential for optimizing ODF formulation, ensuring stability, enhancing bioavailability, and facilitating efficient production. Furthermore, this study involves a translational approach to interpreting chemical properties to develop an administration protocol for ODFs, aiming to maximize absorption and minimize waste. In conclusion, understanding the characterized chemical properties is pivotal for translating them into effective self-administration modalities for Vitamin D films.","PeriodicalId":503105,"journal":{"name":"Molecules","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141926075","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}

{"title":"Synergistic Catalysis of Water-Soluble Exogenous Catalysts and Reservoir Minerals during the Aquathermolysis of Heavy Oil","authors":"Qian Wang, Shu Zhang, Xiang Chen, Jianjun Ni, Jialu Du, Yongfei Li, Xin Xin, Bin Zhao, Gang Chen","doi":"10.3390/molecules29163761","DOIUrl":"https://doi.org/10.3390/molecules29163761","url":null,"abstract":"Oil serves as the essential fuel and economic foundation of contemporary industry. However, the use of traditional light crude oil has exceeded its supply, making it challenging to meet the energy needs of humanity. Consequently, the extraction of heavy oil has become crucial in addressing this demand. This research focuses on the synthesis of several water-soluble catalysts that can work along with reservoir minerals to catalyze the hydrothermal cracking process of heavy oil. The goal is to effectively reduce the viscosity of heavy oil and lower the cost of its extraction. Based on the experimental findings, it was observed that when oil sample 1 underwent hydrothermal cracking at a temperature of 180 °C for a duration of 4 h, the amount of water added and catalyst used were 30% and 0.2% of the oil sample dosage, respectively. It was further discovered that the synthesized Mn(II)C was able to reduce the viscosity of oil sample 1 by 50.38%. The investigation revealed that the combination of Mn(II)C + K exhibited a significant synergistic catalytic impact on reducing viscosity. Initially, the viscosity reduction rate was 50.38%, which climbed to 61.02%. Subsequently, when catalyzed by the hydrogen supply agent isopropanol, the rate of viscosity reduction rose further to 91.22%. Several methods, such as freezing point analysis, thermogravimetric analysis, DSC analysis, component analysis, gas chromatography, wax crystal morphology analysis, and GC-MS analysis, were conducted on aqueous organic matter derived from heavy oil after undergoing different reaction systems. These analyses confirmed that the viscosity of the heavy oil was decreased. By studying the reaction mechanism of the model compound and analyzing the aqueous phase, the reaction largely involves depolymerization between macromolecules, breakdown of heteroatom chains, hydrogenation, ring opening, and other related consequences. These actions diminish the strength of the van der Waals force and hydrogen bond in the recombinant interval, impede the creation of a grid-like structure in heavy oil, and efficiently decrease its viscosity.","PeriodicalId":503105,"journal":{"name":"Molecules","volume":"53 33","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141929307","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}

{"title":"The [(Bn-tpen)FeII]2+ Complex as a Catalyst for the Oxidation of Cyclohexene and Limonene with Dioxygen","authors":"Katarzyna Rydel-Ciszek, Andrzej Sobkowiak","doi":"10.3390/molecules29163755","DOIUrl":"https://doi.org/10.3390/molecules29163755","url":null,"abstract":"[(Bn-tpen)FeII(MeCN)](ClO4)2, containing the pentadentate Bn-tpen–N-benzyl-N,N′,N′-tris(2-pyridylmethyl)-1,2-diaminoethane ligand, was studied in the oxygenation of cyclohexene and limonene using low-pressure dioxygen (0.2 atm air or 1 atm pure O2) in acetonitrile. 2-Cyclohexen-1-one and 2-cyclohexen-1-ol are the main products of cyclohexene oxidations, with cyclohexene oxide as a minor product. Limonene is oxidized to limonene oxide, carvone, and carveol. Other oxidation products such as perillaldehyde and perillyl alcohol are found in trace amounts. This catalyst is slightly less active than the previously reported [(N4Py)FeII(MeCN)](ClO4)2 (N4Py–N,N-bis(2-pyridylmethyl)-N-(bis-2-pyridylmethyl)amine). Based on cyclic voltammetry experiments, it is postulated that [(Bn-tpen)FeIV=O]2+ is the active species. The induction period of approx. 3 h during cyclohexene oxygenation is probably caused by deactivation of the reactive Fe(IV)=O species by the parent Fe(II) complex. Equimolar mixtures of Fe(II) salt and the ligand (in situ-formed catalyst) gave catalytic performance similar to that of the synthesized catalyst.","PeriodicalId":503105,"journal":{"name":"Molecules","volume":"14 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141925800","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}

{"title":"HS-GC-IMS Analysis of Volatile Organic Compounds in Six Spicy Spices and Their Effects on Ulcerative Colitis","authors":"Qi Gao, Qiang Zhang, Chunliang Wang, Xue Geng, Min Hua, Nianhong Li, Yanpeng Dai, Yan Zhang, Qian Zhou","doi":"10.3390/molecules29163764","DOIUrl":"https://doi.org/10.3390/molecules29163764","url":null,"abstract":"The volatile organic compounds of six spices, including black pepper, dried ginger, cinnamon, fennel, clove, and zanthoxylum, were analyzed by gas chromatography–ion mobility spectrometry (HS-GC-IMS) combined with principal component analysis (PCA) and Euclidean distance. In further analyses, the effects of volatile oils in six spices on ulcerative colitis were assayed in a zebrafish model induced by 3-nitrobenzenesulfonic acid. A total of 120 kinds of volatile organic compounds were detected and 80 among them were identified, which included 10 common components and 3 to 24 characteristic components belonging to different spices. The major VOCs in six spices were estimated to be terpenes with the contents of 45.02%, 56.87%, 36.68%, 58.19%, 68.68%, and 30.62%, respectively. Meanwhile, the volatile components of fennel, dried ginger, black pepper, and cinnamon are quite similar, but differ from clove and zanthoxylum. The volatile oils in six spices presented efficient activity to improve ulcerative colitis which can decrease the number of neutrophils, restore the structure of intestinal epithelial and the morphology of the epithelial cells. Our study achieved rapid analysis of the volatile organic compounds and flavors in six spices and further revealed the potential health benefits of their volatile oils on ulcerative colitis, especially for clove and zanthoxylum. This study is expected to provide certain data support for the quality evaluation and the potential use in functional foods of six spices.","PeriodicalId":503105,"journal":{"name":"Molecules","volume":"94 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141926507","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}

{"title":"Identification of Fatty Acids, Amides and Cinnamic Acid Derivatives in Supercritical-CO2 Extracts of Cinnamomum tamala Leaves Using UPLC-Q-TOF-MSE Combined with Chemometrics","authors":"H. Lohani, Arvind Kumar, Vinod Bidarakundi, Lalit Agrawal, S. Z. Haider, N. Chauhan","doi":"10.3390/molecules29163760","DOIUrl":"https://doi.org/10.3390/molecules29163760","url":null,"abstract":"Cinnamomum tamala leaf (CTL), also known as Indian bay leaf, is used all over the world for seasoning, flavoring, and medicinal purposes. These characteristics could be explained by the presence of several essential bioactive substances and lipid derivatives. In this work, rapid screening and identification of the chemical compounds in supercritical (SC)-CO2 extracts of CTL by use of UPLC-Q-TOF-MSE with a multivariate statistical analysis approach was established in both negative and positive mode. A total of 166 metabolites, including 66 monocarboxylic fatty acids, 52 dicarboxylic fatty acids, 27 fatty acid amides, and 21 cinnamic acid derivatives, were tentatively identified based on accurate mass and the mass spectrometric fragmentation pattern, out of which 142 compounds were common in all SC-CO2 extracts of CTL. Further, PCA and cluster hierarchical analysis clearly discriminated the chemical profile of analyzed extracts and allowed the selection of SC-CO2 extract rich in fatty acids, fatty acid amides, and other bioactive constituents. The result showed that the higher number of compounds was detected in CTL4 (300 bar/55 °C) extract than the other CTL extracts. The mono- and di-carboxylic fatty acids, fatty acid amides, and cinnamic acid derivatives were identified in CTL for the first time. UPLC-Q-TOF-MSE combined with chemometric analysis is a powerful method to rapidly screen the metabolite profiling to justify the quality of CTL as a flavoring agent and in functional foods.","PeriodicalId":503105,"journal":{"name":"Molecules","volume":"1 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141926071","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}

{"title":"Effects of Surface Charge Distribution and Electrolyte Ions on the Nonlinear Spectra of Model Solid–Water Interfaces","authors":"Konstantin S. Smirnov","doi":"10.3390/molecules29163758","DOIUrl":"https://doi.org/10.3390/molecules29163758","url":null,"abstract":"Molecular dynamics simulations of model charged solid/water interfaces were carried out to provide insight about the relationship between the second-order nonlinear susceptibility χ(2) and the structure of the interfacial water layer. The results of the calculations reveal that the density fluctuations of water extend to about 12 Å from the surface regardless of the system, while the orientational ordering of molecules is long-ranged and is sensitive to the presence of electrolytes. The charge localization on the surface was found to affect only the high-frequency part of the Im[χ(2)] spectrum, and the addition of salt has very little effect on the spectrum of the first water layer. For solid/neat water interfaces, the spectroscopically active part of the liquid phase has a thickness largely exceeding the region of density fluctuations, and this long-ranged nonlinear activity is mediated by the electric field of the molecules. The electrolyte ions and their hydration shells act in a destructive way on the molecular field. This effect, combined with the screening of the surface charge by ions, drastically reduces the thickness of the spectroscopic diffuse layer. There is an electrolyte concentration at which the nonlinear response of the diffuse layer is suppressed and the χ(2) spectrum of the interface essentially coincides with that of the first water layer.","PeriodicalId":503105,"journal":{"name":"Molecules","volume":"47 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141929490","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}

{"title":"Mapping Photogenerated Electron–Hole Behavior of Graphene Oxide: Insight into a New Mechanism of Photosensitive Pollutant Degradation","authors":"Kaijie Ni, Yanlong Chen, Ruiqi Xu, Yuming Zhao, Ming Guo","doi":"10.3390/molecules29163765","DOIUrl":"https://doi.org/10.3390/molecules29163765","url":null,"abstract":"The use of graphene oxide (GO) photogenerated electron–hole (e–h+) pairs to degrade pollutants is a novel green method for wastewater treatment. However, the interaction between photosensitive pollutants and a GO–light system remains unclear. In this work, the mechanism of degradation of photosensitive pollutant tetracycline (TC) promoted by GO photogenerated e–h+ pairs was studied. Our studies encompassed the determination of TC removal kinetics, analysis of active substances for TC degradation, identification of degradation products, and computational modeling. Clear evidence shows that a new reaction mechanism of enhanced adsorption and induced generation of reactive oxygen species (ROS) was involved. This mechanism was conducive to significantly enhanced TC removal. Kinetic studies showed a first-order behavior that can be well described by the Langmuir–Hinshelwood model. Radical scavenging experiments confirmed that 1O2, •O2−, and holes (h+) were the main active substances for TC degradation. Electron spin resonance analysis indicated that photoexcited TC molecules may transfer electrons to the conduction band of GO to induce the generation of additional ROS. A major transformation product (m/z 459) during TC degradation was identified with liquid chromatography–mass spectrometry. Density functional theory calculation indicated a stronger adsorption between TC and GO under photoirradiation. This mechanism of photo-enhanced adsorption and synergistic induced generation of ROS provides a new strategy for the removal of emerging pollutants in water. Overall, the new mechanism revealed in this work expands the knowledge of applying GO to wastewater treatment and is of great reference value for research in this field.","PeriodicalId":503105,"journal":{"name":"Molecules","volume":"5 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141928881","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}