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Supercritical Extraction of a Natural Pyrethrin-Rich Extract from Chrysanthemum Cinerariifolium Flowers to Be Impregnated into Polypropylene Films Intended for Agriculture Applications 用超临界萃取法从菊花中提取富含除虫菊酯的天然提取物并浸渍成农业用聚丙烯薄膜
AppliedChem Pub Date : 2022-06-08 DOI: 10.3390/appliedchem2020007
C. Maya, C. Mantell, E. Martínez de la Ossa, L. Casas
{"title":"Supercritical Extraction of a Natural Pyrethrin-Rich Extract from Chrysanthemum Cinerariifolium Flowers to Be Impregnated into Polypropylene Films Intended for Agriculture Applications","authors":"C. Maya, C. Mantell, E. Martínez de la Ossa, L. Casas","doi":"10.3390/appliedchem2020007","DOIUrl":"https://doi.org/10.3390/appliedchem2020007","url":null,"abstract":"The extensive use of synthetic pesticides and their addition to the field presents significant environmental problems that must be minimized. The use of natural insecticides and their addition using techniques that minimize their impact in the field are widely studied by the current scientific community. In this work an extraction method based on supercritical CO2 to obtain a pyrethrin-rich natural extract from different varieties of chrysanthemum flowers is analyzed. This extract would be used in a supercritical solvent impregnation (SSI) process to produce a commercial polypropylene (PP) film with insecticidal properties to be used in greenhouses. The extract selected for the impregnation process was that obtained from the Atlantis variety at 35 °C and 10 MPa pressure. The amount of insecticide impregnated into the polymer at 55 °C and under two different pressure levels (10 MPa and 40 MPa) have been determined. A batch impregnation method (BM) with 5 h constant impregnation time and low depressurization rates were used to favor the impregnation process. The results demonstrated that this procedure was suitable to produce pyrethrin-loaded PP films that could to be used in greenhouses as a protection against pests, while allowing a more rational and moderate use of other chemical pesticides.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"27 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78826026","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
Comparative Study of Various Graphene Oxide Structures as Efficient Drug Release Systems for Ibuprofen 不同氧化石墨烯结构作为布洛芬高效释药系统的比较研究
AppliedChem Pub Date : 2022-06-06 DOI: 10.3390/appliedchem2020006
P. Zygouri, Konstantinos Spyrou, D. K. Papayannis, Georgios Asimakopoulos, E. Dounousi, H. Stamatis, D. Gournis, P. Rudolf
{"title":"Comparative Study of Various Graphene Oxide Structures as Efficient Drug Release Systems for Ibuprofen","authors":"P. Zygouri, Konstantinos Spyrou, D. K. Papayannis, Georgios Asimakopoulos, E. Dounousi, H. Stamatis, D. Gournis, P. Rudolf","doi":"10.3390/appliedchem2020006","DOIUrl":"https://doi.org/10.3390/appliedchem2020006","url":null,"abstract":"Ibuprofen is a non-steroidal, anti-inflammatory drug that is widely prescribed for its analgesic, antipyretic, and anti-inflammatory actions to treat pain, symptoms of rheumatoid arthritis and fever, but it is also known to cause stomach-related side effects. The development of efficient drug delivery systems for this compound to prevent these side effects is hampered by its poor water solubility. In this work, we show that graphite oxide and its derivatives have great potential as effective drug delivery systems not only to overcome side effects but also to increase the short biological half-life of ibuprofen. We studied the adsorption capacity of graphite oxide and carboxylated and sulfonated graphene oxide for this drug and its release in simulated gastric and intestinal fluid. The obtained compounds were characterized by X-ray diffraction, thermogravimetric analysis and Fourier transform infrared spectroscopy. DFT calculations were conducted to elucidate the Ibuprofen/host interactions, to establish which properties of these carbon nanomaterials control the loading and release, as well as to provide a better understanding of the orientation of the drug molecules on the single-layer GO.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91301078","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: 1
Application of Supercritical Fluid Extraction (SFE) of Tocopherols and Carotenoids (Hydrophobic Antioxidants) Compared to Non-SFE Methods 超临界萃取法提取生育酚和类胡萝卜素(疏水抗氧化剂)与非超临界萃取法的比较研究
AppliedChem Pub Date : 2022-05-31 DOI: 10.3390/appliedchem2020005
N. Vafaei, C. Rempel, M. Scanlon, Peter J. H. Jones, M. Eskin
{"title":"Application of Supercritical Fluid Extraction (SFE) of Tocopherols and Carotenoids (Hydrophobic Antioxidants) Compared to Non-SFE Methods","authors":"N. Vafaei, C. Rempel, M. Scanlon, Peter J. H. Jones, M. Eskin","doi":"10.3390/appliedchem2020005","DOIUrl":"https://doi.org/10.3390/appliedchem2020005","url":null,"abstract":"Natural antioxidants have renewed value for human health and the food industry. Green labeling is becoming an important attribute for consumers and is impacting food processing and formulations. Clean label is another attribute that ranked third after the \"free-from\" claims and \"a good source\" of nutrient claims. Clean label attributes also are ranked higher than local, seasonal, and organic. Techniques that are able to preserve the valuable characteristics of natural antioxidants, while eliminating even trace amounts of solvent residues from their extraction and processing, are important. Supercritical fluids (SCF) are an effective green technology that can be adopted for extraction of natural antioxidants. This review is focused on the application of supercritical carbon dioxide (SCCO2) for extracting hydrophobic antioxidant compounds with an emphasis on oilseed crops and carrots. The information provided about extraction parameters helps to guide optimization of the yield of tocopherols and carotenoids. Pressure is the most effective parameter for the extraction yield of tocopherol among the other parameters, such as temperature, time, and CO2 flow rate. For carotenoid extraction, both pressure and temperature have a large impact on extraction yield. Higher yields of antioxidants, greater purity of the extracts, and larger retention of bioactivity are the main advantages of supercritical fluid extraction (SFE) in comparison to other conventional techniques. The benefits of SCF technology may open new opportunities for extracting valuable, natural and effective antioxidant compounds from food processing co-streams for use as bioactive compounds.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"39 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73011461","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: 13
An Asymmetric Intramolecular Rauhut-Currier Reaction Initiated by Chiral Selenolate-BINOL Complexes 手性硒酸盐-双酚配合物引发的分子内不对称罗赫特-柯里尔反应
AppliedChem Pub Date : 2022-04-19 DOI: 10.3390/appliedchem2020004
Gabriela Całka-Kuc, Szymon Buda
{"title":"An Asymmetric Intramolecular Rauhut-Currier Reaction Initiated by Chiral Selenolate-BINOL Complexes","authors":"Gabriela Całka-Kuc, Szymon Buda","doi":"10.3390/appliedchem2020004","DOIUrl":"https://doi.org/10.3390/appliedchem2020004","url":null,"abstract":"This work reports the new method of Rauhut-Currier reaction (RC) with the use of lithium selenolates, which provided up to 80% yield in a non-asymmetric IRC reaction. Therefore, our paper involves the search for an efficient chiral additive in the asymmetric version. The influence of various reaction parameters, such as solvent, additives, temperature, and time, was examined. The results for the non-asymmetric version were significantly higher with the presence of water, but surprisingly different observations were obtained in the asymmetric version. Here, the chiral scandium complex with tertiary amine played an important role. The reaction carried out in the presence of chiral complexes gave the expected product with up to 60% yield and up to 70% ee.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"52 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87134897","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 Soaking and Sprouting on the Physicochemical Characteristics of Tigernut Tubers (Cyperus esculentus L.) 浸泡和发芽对虎皮块茎理化特性的影响
AppliedChem Pub Date : 2022-03-22 DOI: 10.3390/appliedchem2020003
Djomdi Djomdi, Hamadou Bakari, O. Gibert, T. Tran, R. Ejoh, G. Christophe, P. Michaud, R. Ndjouenkeu
{"title":"The Influence of Soaking and Sprouting on the Physicochemical Characteristics of Tigernut Tubers (Cyperus esculentus L.)","authors":"Djomdi Djomdi, Hamadou Bakari, O. Gibert, T. Tran, R. Ejoh, G. Christophe, P. Michaud, R. Ndjouenkeu","doi":"10.3390/appliedchem2020003","DOIUrl":"https://doi.org/10.3390/appliedchem2020003","url":null,"abstract":"The influence of soaking and germination on the physicochemical characteristics of tigernut tubers (Cyperus esculentus L.) are investigated. Tubers (Ø > 1 cm) were soaked in an ascorbic acid solution (0.1%) for 48 h at 40 °C before undergoing germination for 6 days. The textural profile, the capacity and germination energy and the biochemical composition of these tubers were determined. The germination energy varied from 76.18 to 79.48% for the quantities of solution of 24 and 48 mL, respectively. The textural profile of the tubers varied depending on the type of treatment. Germination resulted in a considerable reduction in amylose content from 14.15% for the native tigernut tuber to 9.98% for the sprouted one. This treatment also increased the protein, ascorbic acid and ash contents, which ranged from 7.54 to 8.82 g/100 g DM, 250 to 275.39 mg/100 g DM and 2.60 to 3.84 g/100 g DM, respectively. The starch content of the tubers following germination remained high, which could come up against the pasteurization of the milk from these tubers.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"8 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73262485","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
Application of a Universal Calibration Method for True Molar Mass Determination of Fluoro-Derivatized Technical Lignins by Size-Exclusion Chromatography 通用校准方法在氟衍生技术木质素真摩尔质量测定中的应用
AppliedChem Pub Date : 2022-03-03 DOI: 10.3390/appliedchem2010002
Esakkiammal Sudha Esakkimuthu, N. Marlin, M. Brochier-Salon, G. Mortha
{"title":"Application of a Universal Calibration Method for True Molar Mass Determination of Fluoro-Derivatized Technical Lignins by Size-Exclusion Chromatography","authors":"Esakkiammal Sudha Esakkimuthu, N. Marlin, M. Brochier-Salon, G. Mortha","doi":"10.3390/appliedchem2010002","DOIUrl":"https://doi.org/10.3390/appliedchem2010002","url":null,"abstract":"The determination of the true molar mass distribution (MMD) of lignin is highly important to understand the physicochemical characteristics for lignin-based value-added applications. It is imperative to develop a universal method to quantify accurate MMD of lignin using size exclusion chromatography (SEC), as the conventional method with polymer standards provides irregular MMD results. This work aims to evaluate the MMD of five lignin samples (Protobind 1000, Organosolv, Indulin, Pine Kraft and Eucalyptus Kraft) in THF. Different derivatization methods (acetylation, fluorobenzylation and fluorobenzoylation) were performed. FTIR and 19F NMR analyses were used to follow derivatization. The MMDs of derivatized and underivatized lignins were determined by the conventional method and compared with the universal calibration method developed using intrinsic viscosity. The 19F NMR spectra provided the information to quantify the degree of substitution of lignin hydroxyl groups, to calculate the true molar mass of the derivatives of lignin monomers. The obtained MMDs values for all the derivatized lignin by universal calibration were found to be three to five times higher than that of the conventional calibration. The polydispersity values obtained with the acetylation method were higher than the fluoro-derivatives. The results demonstrated that fluoro-derivatization is an appropriate method to apply to higher molar mass technical lignins and lacks solubility and aggregation issues.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87066763","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
Comprehensive Review of the Components in Cat’s Claw (Uncaria tomentosa) and Their Antibacterial Activity 猫爪(Uncaria tomentosa)成分及其抗菌活性的综述
AppliedChem Pub Date : 2022-02-22 DOI: 10.3390/appliedchem2010001
Jason J. Blanck, T. Huebner, Alyssa M. Rolls, Josh S. Cornell, Candy S. Hwang
{"title":"Comprehensive Review of the Components in Cat’s Claw (Uncaria tomentosa) and Their Antibacterial Activity","authors":"Jason J. Blanck, T. Huebner, Alyssa M. Rolls, Josh S. Cornell, Candy S. Hwang","doi":"10.3390/appliedchem2010001","DOIUrl":"https://doi.org/10.3390/appliedchem2010001","url":null,"abstract":"Cat’s claw (Uncaria tomentosa (Willd. ex Schults) DC.), a plant that is exceptionally rich in phytochemicals, has been used for centuries by the indigenous people of South and Central America as a therapeutic and is currently widely exported for medicinal purposes. Extracts and individual components have shown considerable potential as antibacterials in the literature. The purpose of this review is twofold: first, to provide a substantiated, comprehensive collection of the known chemical constituents of U. tomentosa, including their detailed structures; second, to identify those components that offer some promise as antibacterials based on the research to date. Bacterial resistance to currently available antibiotics continues to increase and is widely recognized as an impending, potentially catastrophic, problem. There is research to suggest that U. tomentosa components may have antibacterial potential individually or synergistically with established antibiotics against microbes, including Borrelia burgdorferi, the causative agent of Lyme disease. It is our intention that this review will provide a valuable resource to investigators in search of new antimicrobials to meet the daunting challenge of antibiotic resistance.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"12 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82908906","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
Hydrogels Made of Poly-γ-Glutamic Acid and Sugar Alcohols for Enhanced Survival of Probiotic Strains Subjected to Low pH and Freeze Drying 聚γ-谷氨酸和糖醇制备水凝胶提高低pH和冷冻干燥条件下益生菌的存活率
AppliedChem Pub Date : 2021-12-13 DOI: 10.3390/appliedchem1020013
I. Kwiecień, A. Ekere, Monika Śmiga-Matuszowicz
{"title":"Hydrogels Made of Poly-γ-Glutamic Acid and Sugar Alcohols for Enhanced Survival of Probiotic Strains Subjected to Low pH and Freeze Drying","authors":"I. Kwiecień, A. Ekere, Monika Śmiga-Matuszowicz","doi":"10.3390/appliedchem1020013","DOIUrl":"https://doi.org/10.3390/appliedchem1020013","url":null,"abstract":"Probiotics are microorganisms that have a beneficial influence on the human gastrointestinal tract. Unfortunately, their viability can be negatively affected by manufacturing, storage conditions and gastrointestinal tract conditions. Therefore, there is a need to develop delivery systems, which can protect probiotics against adverse conditions. Previously, we reported on hydrogels made of poly-γ-glutamic acid (γ-PGA) and selected PEGs with the potential application as probiotic delivery vehicles. In the next step of research, we decided to develop fully biobased hydrogels with the potential application as probiotic oral-delivery systems. Selected sugar alcohols, erythritol, xylitol and sorbitol, have been used as cross-linkers in the synthesis of γ-PGA-based hydrogels. It was examined if obtained hydrogels enhanced the survival rate of entrapped probiotic strains subjected to acidic conditions. Results have been discussed in relation to the previously reported γ-PGA-PEG hydrogels. Moreover, the possibility of using developed hydrogels as a cryoprotectant was investigated during freeze drying of entrapped probiotic cells.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"41 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81284684","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
Characterization of Potential Pollutants from Poly(lactic acid) after the Degradation Process in Soil under Simulated Environmental Conditions 模拟环境条件下聚乳酸在土壤中降解过程中潜在污染物的表征
AppliedChem Pub Date : 2021-12-10 DOI: 10.3390/appliedchem1020012
Marta Krawczyk-Walach, K. Gzyra-Jagieła, A. Milczarek, Jagoda Jóźwik-Pruska
{"title":"Characterization of Potential Pollutants from Poly(lactic acid) after the Degradation Process in Soil under Simulated Environmental Conditions","authors":"Marta Krawczyk-Walach, K. Gzyra-Jagieła, A. Milczarek, Jagoda Jóźwik-Pruska","doi":"10.3390/appliedchem1020012","DOIUrl":"https://doi.org/10.3390/appliedchem1020012","url":null,"abstract":"In recent years, the amount of produced petrochemical plastic waste has been growing at an alarming rate. According to the Plastics Europe Market Research Group (PEMRG)/Conversio Market & Strategy GmbH, in 2018 the global production of plastics amounts to 359 million tons, and in Europe—61.8 million tons. More than 80% of all marine litter is plastic, which accumulates in the environment due to its durability. Due to the growing problem, biodegradable polymer products are introduced to the market. Therefore, it is necessary to conduct research on degradation products in order to estimate the risk arising from their presence in the environment. This paper discusses research on compounds that may potentially remain in the soil after the degradation of the double green PLA polymer. The aim of the research was to prove whether products made of PLA, e.g., packaging, films and other waste can release substances harmful to the environment. Therefore, soil was selected as a medium to characterize the substances potentially released from the polymer under conditions simulating the degradation process in the environment. The soil was always used from the same producer. Before the polymer biodegradation process, it was additionally checked for pH, C and N content, number of microorganisms, etc. PLA degradation in soil was carried out in a laboratory accredited by the Polish Accreditation Center (PCA). During the research, soil samples at various stages of the degradation process under laboratory conditions were subjected to both extraction in an aqueous environment and organic solvent extraction The studies used the gas chromatography coupled with mass spectrometry (GC/MS), as well as pyrolysis gas chromatography (Py-GC/MS). In addition, the study used the gel permeation chromatography (GPC/SEC) allowing to determine the distribution of molar masses, average molar masses and polydispersity, and the infrared spectroscopy (FTIR).","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"80 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88440602","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
Nonenzymatic Deamidation Mechanism on a Glutamine Residue with a C-Terminal Adjacent Glycine Residue: A Computational Mechanistic Study 谷氨酰胺残基与c端相邻甘氨酸残基的非酶脱酰胺机制:计算机制研究
AppliedChem Pub Date : 2021-12-08 DOI: 10.3390/appliedchem1020011
Haruka Asai, K. Kato, T. Nakayoshi, Y. Ishikawa, E. Kurimoto, A. Oda, N. Fukuishi
{"title":"Nonenzymatic Deamidation Mechanism on a Glutamine Residue with a C-Terminal Adjacent Glycine Residue: A Computational Mechanistic Study","authors":"Haruka Asai, K. Kato, T. Nakayoshi, Y. Ishikawa, E. Kurimoto, A. Oda, N. Fukuishi","doi":"10.3390/appliedchem1020011","DOIUrl":"https://doi.org/10.3390/appliedchem1020011","url":null,"abstract":"The deamidation of glutamine (Gln) residues, which occurs non-enzymatically under physiological conditions, triggers protein denaturation and aggregation. Gln residues are deamidated via the cyclic glutarimide intermediates to l-α-, d-α-, l-β-, and d-β-glutamate residues. The production of these biologically uncommon amino acid residues is implicated in the pathogenesis of autoimmune diseases. The reaction rate of Gln deamidation is influenced by the C-terminal adjacent (N +1) residue and is highest in the Gln-glycine (Gly) sequence. Here, we investigated the effect of the (N + 1) Gly on the mechanism of Gln deamidation and the activation barrier using quantum chemical calculations. Energy-minima and transition-state geometries were optimized by the B3LYP density functional theory, and MP2 calculations were used to obtain the single-point energy. The calculated activation barrier (85.4 kJ mol−1) was sufficiently low for the reactions occurring under physiological conditions. Furthermore, the hydrogen bond formation between the catalytic ion and the main chain of Gly on the C-terminal side was suggested to accelerate Gln deamidation by stabilizing the transition state.","PeriodicalId":8123,"journal":{"name":"AppliedChem","volume":"58 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76981878","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
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