AppliedChem最新文献_第3页

Tetrahydroisoquinoline-Triazole Derivatives: Novel Nicotinamide N-Methyltransferase Inhibitors 四氢异喹啉-三唑衍生物：新型烟酰胺 N-甲基转移酶抑制剂

AppliedChem Pub Date : 2023-11-21 DOI: 10.3390/appliedchem3040032

Alison T. Ung, Matthew Payne

{"title":"Tetrahydroisoquinoline-Triazole Derivatives: Novel Nicotinamide N-Methyltransferase Inhibitors","authors":"Alison T. Ung, Matthew Payne","doi":"10.3390/appliedchem3040032","DOIUrl":"https://doi.org/10.3390/appliedchem3040032","url":null,"abstract":"Through the Lilly Open Innovation Drug Discovery program (OIDD), we discovered five cationic bis(aryltriazol-4-yl)methyl)-6,7-dimethoxytetrahydroisoquinolinium derivatives that effectively inhibit human nicotinamide N-methyltransferase. Compounds 4a, 4c, and 4f demonstrated activity against hNNMT in enzymatic-based testing, with IC50 values of 3.177 μM, 7.9 μM, and 4.477 μM, respectively. In cell-based testing, 4c and 4f inhibited the enzyme in HEK293 cells with an IC50 value of 2.81 μM and 1.97 μM. Compound 4m inhibited hNNMT in the enzymatic-based assay by 98% at a concentration of 10 μM, with IC50 of 1.011 μM in the cell-based assay. Through structure-activity relationship analysis, we found that the active compounds had electron-withdrawing substituents at the 4-position of the phenyl-triazole, while compounds containing bulky and electron-donating groups at the same position did not display any activity. The results of docking studies using AutoDock 4.2 showed that all active compounds had similar binding patterns at the NNMT active site. They occupied the nicotinamide binding site and about two-thirds of the S-adenosyl-L-methionine site. However, the SAR and docking results of 4g contradicted the compound’s inactivity. Nevertheless, the molecular docking studies provided insight into how the ligands interact with the protein and explained the activity of our compounds.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"48 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139253076","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

Experimental and Simulation Studies for Purification and Etherification of Glycerol from the Biodiesel Industry 生物柴油工业中甘油提纯和醚化的实验与模拟研究

AppliedChem Pub Date : 2023-11-03 DOI: 10.3390/appliedchem3040031

Silvia S. O. Silva, Matheus R. Nascimento, Ricardo J. P. Lima, Francisco Murilo Tavares Luna, Célio Loureiro Cavalcante Júnior

{"title":"Experimental and Simulation Studies for Purification and Etherification of Glycerol from the Biodiesel Industry","authors":"Silvia S. O. Silva, Matheus R. Nascimento, Ricardo J. P. Lima, Francisco Murilo Tavares Luna, Célio Loureiro Cavalcante Júnior","doi":"10.3390/appliedchem3040031","DOIUrl":"https://doi.org/10.3390/appliedchem3040031","url":null,"abstract":"In this study, a purification route was applied to crude glycerol and its valorization via etherification was evaluated. Crude glycerol samples were obtained through transesterification reactions of soybean oil with methanol using potassium hydroxide as catalyst. A set of separation steps (acidification, neutralization, salt precipitation, evaporation and removal of contaminants using ion-exchange resins) was performed for purification of crude glycerol. The glycerol contents of crude samples were 46% wt., and for purified samples they were above 98% wt. The etherification reactions were carried out with purified samples and different alcohols (ethanol, isopropanol and 3-methyl-1-butanol) placed into a batch reactor, using a small amount of Amberlyst 15 as a catalyst, with autogenous pressure and solvent-free conditions. The glycerol conversion, selectivity and yield to ethers were evaluated. A glycerol conversion of up to 97% wt. was obtained when using ethanol. For isopropanol, the glycerol conversion rate was 85% (97.1% of monoether and 2.8% of diether). However, the selectivity to ethers for 3-methyl-1-butanol was negligible (<3% wt.). A process simulation for the purification and etherification steps integrated with a biodiesel production process was assessed in terms of productivity and energy consumption, considering different scenarios of glycerol/alcohol molar ratios. Finally, main impacts on the overall energy consumption were evaluated for the purification processes (glycerol and ethers).","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"25 5","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135868710","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

Evaluation of the Effects of Nano-SiO2 Microemulsion on Decompression and Augmented Injection in the Eunan Tight Reservoir 纳米sio2微乳液对银安致密储层减压增注效果评价

AppliedChem Pub Date : 2023-10-25 DOI: 10.3390/appliedchem3040030

Ke Wu, Mingbiao Xu, Shoucheng Wen, Xuefeng Deng

{"title":"Evaluation of the Effects of Nano-SiO2 Microemulsion on Decompression and Augmented Injection in the Eunan Tight Reservoir","authors":"Ke Wu, Mingbiao Xu, Shoucheng Wen, Xuefeng Deng","doi":"10.3390/appliedchem3040030","DOIUrl":"https://doi.org/10.3390/appliedchem3040030","url":null,"abstract":"The residual oil saturation of the matrix near the well zone of a tight reservoir is high due to the tight reservoir’s complex conditions, such as the small pore throat radius and low permeability of the matrix and the development of microfractures, which can result in serious water channeling, even after long-term water injection development. The aim of this paper is to improve the effects of depressurization and augmented injection for tight reservoir waterflooding development by reducing the tight matrix’s residual oil saturation, increasing and maintaining its water phase permeability near the well zone using a nano-SiO2 microemulsion system with a small particle size and high interfacial activity. Therefore, four nano-microemulsion systems were evaluated and screened for their temperature resistance, salt resistance, interfacial tension, solubilization, and dilution resistance. A microemulsion system of 13% A + 4% B + 4% C + 4% n-butanol + 6% oil phase + 69% NaCl solution (10%) + 1% OP-5 + 0.5% anti-temperature agent + 0.3% nanosilica material was preferred. According to the core displacement experiment, the depressurization rate can reach 28~60% when the injection concentration of the system is 1~10% and the injection volume is 2~5 PV. The results of the on-site test show that the water injection pressure dropped to 17.5 MPa, which was lower than the reservoir fracture re-opening pressure. The pressure reduction rate was approximately 20%. The validity period of the depressurization and augmented injection has reached 23 months to date.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"32 9","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135169629","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

ZnFe2O4/ZeoliteNanocompositesfor Sorption Extraction of Cu2+ from Aqueous Medium ZnFe2O4/沸石纳米复合材料吸附萃取水中Cu2+的研究

AppliedChem Pub Date : 2023-09-30 DOI: 10.3390/appliedchem3040029

Elena Tomina, Lyudmila Novikova, Alexandra Kotova, Anna Meshcheryakova, Victoria Krupskaya, Ivan Morozov, Tatiana Koroleva, Ekaterina Tyupina, Nikolai Perov, Yuliya Alekhina

{"title":"ZnFe2O4/ZeoliteNanocompositesfor Sorption Extraction of Cu2+ from Aqueous Medium","authors":"Elena Tomina, Lyudmila Novikova, Alexandra Kotova, Anna Meshcheryakova, Victoria Krupskaya, Ivan Morozov, Tatiana Koroleva, Ekaterina Tyupina, Nikolai Perov, Yuliya Alekhina","doi":"10.3390/appliedchem3040029","DOIUrl":"https://doi.org/10.3390/appliedchem3040029","url":null,"abstract":"In order to enhance the efficiency of heavy metal ion extraction from aqueous medium, new nanocomposite magnetic sorbents were synthesized on the base of natural zeolite (Zt) and nanoparticles of ZnFe2O4 (F). The composition, structure and physical–chemical properties of new composites with 2% (Zt-2F), 8% (Zt-8F) and 16% (Zt-16F) of zinc ferrite were characterized by XRD, BET adsorption–desorption of nitrogen, SEM with elemental mapping, TEM and magnetometry. The sorption capacity of materials was assessed towards Cu2+ ions in aqueous solutions, for which kinetic and equilibrium features of sorption were established. The maximal sorption capacity (amax, mg/g) of the studied materials increased in the order: Zt (19.4) < Zt-2F (27.3) < Zt-8F (30.2) < Zt-16F (32.8) < ZnFe2O4 (161.3). The kinetics of the sorption process followed a pseudo-second order kinetic model. The sorption equilibrium at zinc ferrite was successfully described by the Langmuir model, while the Freundlich model better fitted the sorption equilibrium on zeolite and composites. The efficiency of Cu2+ ion extraction from 320 mg/dm3 aqueous solution was 63% for composite Zt-16F and 100% for a sample of ZnFe2O4. It was established that the proposed composite sorbents provide the operation of several cycles without regeneration, they can be easily recycled with 0.1 N HCl solution and are capable of magnetic separation. The advantages of new composites and the proposed method of synthesis allow recommending these materials as effective sorbents of heavy metals from wastewater.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"44 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136343916","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

Carotenoids Extraction from Orange Peels Using a Thymol-Based Hydrophobic Eutectic Solvent 用百里香基疏水共熔溶剂提取橙子皮中的类胡萝卜素

AppliedChem Pub Date : 2023-09-25 DOI: 10.3390/appliedchem3040028

Konstantinos Terlidis, Vassilis Athanasiadis, Theodoros Chatzimitakos, Eleni Bozinou, Stavros I. Lalas

{"title":"Carotenoids Extraction from Orange Peels Using a Thymol-Based Hydrophobic Eutectic Solvent","authors":"Konstantinos Terlidis, Vassilis Athanasiadis, Theodoros Chatzimitakos, Eleni Bozinou, Stavros I. Lalas","doi":"10.3390/appliedchem3040028","DOIUrl":"https://doi.org/10.3390/appliedchem3040028","url":null,"abstract":"The food industry produces substantial amounts of waste, which can cause a lot of environmental issues. However, such waste is also a valuable source of bioactive substances that can potentially be used either by the food industry or other types of industries, in the production of medicines, nutraceuticals, cosmetics, etc. The present study proposes a novel approach to extract such bioactive compounds from orange peel waste using hydrophobic eutectic solvents synthesized with thymol and fatty acids (hexanoic and octanoic acid). A response surface methodology was employed to optimize the extraction conditions and achieve maximum recovery of carotenoids. The optimal hydrophobic eutectic solvent consisted of thymol and hexanoic acid at a molar ratio of 2:1, and the optimum extraction was achieved using a solvent-to-solid ratio of 12:1 and a temperature of 20 °C for 78 min; this resulted in a recovery of 259.45 μg of total carotenoids per g of dry matter, which is a significantly higher recovery compared to common organic solvents. Based on the above, it is demonstrated that hydrophobic eutectic solvents is a promising solvent that can be used to extract bioactive compounds from orange peel waste.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"24 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135816028","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

The Ability of Near-Infrared Spectroscopy to Discriminate Plant Protein Mixtures: A Preliminary Study 近红外光谱鉴别植物蛋白混合物能力的初步研究

AppliedChem Pub Date : 2023-09-01 DOI: 10.3390/appliedchem3030027

Buddhi Dayananda, Priyam Chahwala, D. Cozzolino

引用次数: 0

Fluorinated-Polyether-Grafted Graphene-Oxide Magnetic Composite Material for Oil–Water Separation 油水分离用氟化聚醚接枝石墨烯-氧化物磁性复合材料

AppliedChem Pub Date : 2023-08-17 DOI: 10.3390/appliedchem3030025

Chao Liu, Lixin Wei, Xin-lei Jia, Yuxin Gu, Haiying Guo, Xiaoheng Geng

{"title":"Fluorinated-Polyether-Grafted Graphene-Oxide Magnetic Composite Material for Oil–Water Separation","authors":"Chao Liu, Lixin Wei, Xin-lei Jia, Yuxin Gu, Haiying Guo, Xiaoheng Geng","doi":"10.3390/appliedchem3030025","DOIUrl":"https://doi.org/10.3390/appliedchem3030025","url":null,"abstract":"In this study, a new type of highly efficient and recyclable magnetic-fluorine-containing polyether composite demulsifier (Fe3O4@G-F) was synthesized by the solvothermal method to solve the demulsification problem of oil–water emulsion. Fe3O4@G-F was successfully prepared by grafting fluorinated polyether onto Fe3O4 and graphene-oxide composites. Fe3O4@G-F was characterized using scanning electron microscopy (SEM), Fourier-transform infrared spectroscopy (FTIR), transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS). Taking the self-made crude-oil emulsion as the experimental object, the demulsification mechanism of the demulsifier and the influence of external factors, such as the temperature and pH value, on the demulsification performance of the demulsifier are discussed. The results show that the demulsification efficiency of the Fe3O4@G-F emulsion can reach 91.38% within 30 min at a demulsifier dosage of 750 mg/L, pH of 6, and a demulsification temperature of 60 °C. In neutral and acidic environments, the demulsification rate of the demulsifier is more than 90%. In addition, Fe3O4@G-F has been proven to have good magnetic effects. Under the action of an external magnetic field, Fe3O4@G-F can be recycled and reused in a two-phase system four times, and the demulsification efficiency is higher than 70%. This magnetic nanoparticle demulsifier has broad application prospects for various industrial and environmental processes in an energy-saving manner.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83547113","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: 2

Cuticular Hydrocarbon Profiling of Australian Gonipterini Weevils 澳大利亚象鼻虫表皮烃谱分析

AppliedChem Pub Date : 2023-08-17 DOI: 10.3390/appliedchem3030026

Joel B. Johnson

{"title":"Cuticular Hydrocarbon Profiling of Australian Gonipterini Weevils","authors":"Joel B. Johnson","doi":"10.3390/appliedchem3030026","DOIUrl":"https://doi.org/10.3390/appliedchem3030026","url":null,"abstract":"Cuticular hydrocarbon (CHC) profiling shows promise as a chemotaxonomic tool for identifying and discriminating between closely related insect species. However, there have been limited studies using CHC profiling to differentiate between weevil species (Coleoptera: Curculionidae). This proof-of-concept study investigated the use of CHC and volatile profiling to discriminate between five weevil species from three genera in the Gonipterini tribe. A total of 56 CHCs and 41 other volatile compounds were found across the five species, with 83 of the compounds being identified through their mass fragmentation patterns. The number of CHCs from each species ranged from 20 to 43, while the proportion of CHCs unique to each species varied between 0% and 19%. The most abundant CHCs were nonacosane, 7-methylheptacosane, heptacosane, and hexacosane. Principal component analysis of the centred log-ratio transformed data revealed broad differences in CHC profiles between the two Oxyops species, with Bryachus squamicollis demonstrating the greatest divergence from the other Gonipterini species. The results suggest that CHC analysis could be used to support established taxonomic methods, including morphological features and genetic sequencing results.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"153 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75315637","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

The Influence of Functional Materials on the Size of the Lipid Vesicles in Beverages 功能材料对饮料中脂质泡大小的影响

AppliedChem Pub Date : 2023-07-19 DOI: 10.3390/appliedchem3030023

Tsuyoshi Yoda

{"title":"The Influence of Functional Materials on the Size of the Lipid Vesicles in Beverages","authors":"Tsuyoshi Yoda","doi":"10.3390/appliedchem3030023","DOIUrl":"https://doi.org/10.3390/appliedchem3030023","url":null,"abstract":"By investigating the hydrophobic properties and functional components including ethyl caproate (EC), caproic acid (CA), isoamyl acetate (IA), isoamyl alcohol (IAA), isovaleraldehyde (IVA), and procyanidin B2 (PB2) in beverages, one can incorporate them with 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) lipids to create cell-sized lipid vesicles. The aim of this study was to explore the correlation between the concentration of flavors or functional compounds and the size of the lipid vesicles. It was observed that EC, CA, IA, and IAA decreased the size of lipid vesicles. In contrast, IVA and PB2 increased their size. To comprehend this correlation, both the chemical structure of these compounds in relation to DOPC membranes and the fluidity of the membranes were considered. The size of the lipid vesicles was influenced by the molecular interactions between the compounds and DOPC. Those were caused by, in particular, the balance between hydrophobicity and hydrophilicity. Compounds with higher hydrophobicity tended to decrease the size of the lipid vesicles, whereas compounds with greater hydrophilicity had the opposite effect, leading to an increase in size. These findings suggest that the size of lipid vesicles can serve as a potential indicator for rapidly evaluating the concentration of these components in beverages.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":" 34","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91515319","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

What Applied Physical Chemistry Can Contribute to Understanding Cancer: Toward the Next Generation of Breakthroughs 应用物理化学对了解癌症的贡献:迈向新一代的突破

AppliedChem Pub Date : 2023-07-19 DOI: 10.3390/appliedchem3030024

Parker Schanen, H. Petty

{"title":"What Applied Physical Chemistry Can Contribute to Understanding Cancer: Toward the Next Generation of Breakthroughs","authors":"Parker Schanen, H. Petty","doi":"10.3390/appliedchem3030024","DOIUrl":"https://doi.org/10.3390/appliedchem3030024","url":null,"abstract":"Living systems, whether healthy or diseased, must obey the laws of chemistry. The purpose of this review is to identify the interpretive limits of cellular biochemistry using, largely, the tools of physical chemistry. We illustrate this approach using two major concepts in cancer: carcinogenicity and cancer recurrences. Cells optimize the chemical performance of enzymes and pathways during cancer recurrences. Biology has been primarily concerned with the analysis of high affinity interactions, such as ligand–receptor interactions. Collective weak interactions (such as van der Waals forces) are also important in determining biosystem behaviors, although they are infrequently considered in biology. For example, activity coefficients determine the effective concentrations of biomolecules. The in vivo performance of enzymes also depends upon intracellular conditions such as high protein concentrations and multiple regulatory factors. Phase separations within membranes (two dimensions) and nucleoli (three dimensions) are a fundamental regulatory factor within cells, as phase separations can alter reactant concentrations, local dielectric constants, and other factors. Enzyme agglomeration also affects the performance of biochemical pathways. Although there are many examples of these phenomena, we focus on the key steps of cancer: carcinogenicity and the biochemical mechanism of cancer recurrences. We conjecture that oxidative damage to histones contributes to carcinogenicity, which is followed by nucleolar phase separations and subsequent DNA damage that, in turn, contributes to the redistribution of enzymes mediating metabolic changes in recurrent breast cancer.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"8 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84275671","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