In this work, we synthesized some organosilicon derivatives of piroxicam. Due to some properties of organosilicon compounds, including increased lipophilicity and thermal stabilization and prodrug for drugs, some silyl ethers of this drug were synthesized and characterized. Increasing of the lipophilic properties of this drug can be very important in the rate of absorption and its effectiveness. We synthesized silyl ethers of this drug, in the next step some copolymers this drug was synthesized. All of compounds were identified by spectroscopic methods.
{"title":"Silylation of piroxicam with some silylating reagents, and characterization of them to improve some properties of this drug","authors":"M. Galehassadi, Somayeh Jodeiri, E. Rezaii","doi":"10.3233/mgc-220036","DOIUrl":"https://doi.org/10.3233/mgc-220036","url":null,"abstract":"In this work, we synthesized some organosilicon derivatives of piroxicam. Due to some properties of organosilicon compounds, including increased lipophilicity and thermal stabilization and prodrug for drugs, some silyl ethers of this drug were synthesized and characterized. Increasing of the lipophilic properties of this drug can be very important in the rate of absorption and its effectiveness. We synthesized silyl ethers of this drug, in the next step some copolymers this drug was synthesized. All of compounds were identified by spectroscopic methods.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"67 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81105564","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The mechanism of cycloaddition reaction between phosphenium cation and phosphindene with formaldehyde has been systematically investigated at the B3LYP/6-311++G(d,p) level of theory in order to better understand the reactivity for the valence isoelectronic of carbene. Phosphenium cation acts as an electrophilic reagent and accepts σ electrons of formaldehyde to form a complex in the first addition step. The greater the positive charge on phosphorus atom in phosphenium cation, the more stable the formed complex is. Introduction of substituents will decrease positive charge on phosphorus atom in phosphenium cation. The order of positive charge on phosphorus atom is HP+–F > HP+–OH > HP+–NH2, which is consistent with their Lewis acidities. The complex transforms to a three-membered ring product via a transition state in the second cyclization step. The product is less stable than the complex due to its tension of small ring.
{"title":"Theoretical study on the cycloaddition reaction of phosphenium cation and formaldehyde","authors":"Jiandong Sun, Xiaojun Tan, Huilian Xu, Xiujun Zhang, Yan He, Jinsong Gu","doi":"10.3233/mgc-220037","DOIUrl":"https://doi.org/10.3233/mgc-220037","url":null,"abstract":"The mechanism of cycloaddition reaction between phosphenium cation and phosphindene with formaldehyde has been systematically investigated at the B3LYP/6-311++G(d,p) level of theory in order to better understand the reactivity for the valence isoelectronic of carbene. Phosphenium cation acts as an electrophilic reagent and accepts σ electrons of formaldehyde to form a complex in the first addition step. The greater the positive charge on phosphorus atom in phosphenium cation, the more stable the formed complex is. Introduction of substituents will decrease positive charge on phosphorus atom in phosphenium cation. The order of positive charge on phosphorus atom is HP+–F > HP+–OH > HP+–NH2, which is consistent with their Lewis acidities. The complex transforms to a three-membered ring product via a transition state in the second cyclization step. The product is less stable than the complex due to its tension of small ring.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"10 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78421655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this work, we study the influences of nano-sized WC particles (diameter size of ∼50 nm), concentrations on the structure, surface morphology, mechanical and electrochemical properties of Ni-WC composite coatings electrodeposited on pretreated copper substrates. The corrosion behavior of Ni-WC composite coatings was studied by the potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) methods in two corrosion media (0.1 M HCl) and (3.5% NaCl). EDS analysis affirms that WC is the incorporated particles and nickel is the blinder metal. The incorporation of WC particles in the nickel matrix forms heterogeneous deposits that contain deep and narrow pores. XRD pattern indicates good crystal structure with (110), (111), (200) and (311) preferred growth orientations. The reinforcement of Ni matrix by nan-sized WC particles refines the grains size of the coatings. Microhardness and roughness of the deposits increase with the increase of WC concentration in the electrolyte bath. Based on the lowest corrosion density and the highest charge transfer resistance value, corrosion tests show that the samples 4 g/L and 1 g/L immersed in the corrosive media of 3.5% NaCl and 0.1 M HCl are the optimum conditions, respectively.
在这项工作中，我们研究了纳米WC颗粒(直径约50 nm)、浓度对镍-WC复合镀层的结构、表面形貌、力学和电化学性能的影响。采用动电位极化和电化学阻抗谱(EIS)方法研究了Ni-WC复合镀层在0.1 M HCl和3.5% NaCl两种腐蚀介质中的腐蚀行为。能谱分析证实WC为掺杂颗粒，镍为遮挡金属。WC颗粒在镍基体中的掺入形成了含有深而窄孔隙的非均质沉积。XRD图谱表明晶体结构良好，生长取向为(110)、(111)、(200)和(311)。纳米WC颗粒对Ni基体的强化使镀层晶粒细化。镀层的显微硬度和粗糙度随电解液中WC浓度的增加而增加。以最低腐蚀密度和最高电荷转移电阻值为依据，腐蚀试验表明，在3.5% NaCl和0.1 M HCl的腐蚀介质中分别浸泡4 g/L和1 g/L的样品为最佳腐蚀条件。
{"title":"Microstructural, surface and electrochemical properties of electrodeposited Ni-WC nanocomposites coatings","authors":"Lahag Lemya, B. Hachemi, Guettaf Temam Elhachmi","doi":"10.3233/mgc-210146","DOIUrl":"https://doi.org/10.3233/mgc-210146","url":null,"abstract":"In this work, we study the influences of nano-sized WC particles (diameter size of ∼50 nm), concentrations on the structure, surface morphology, mechanical and electrochemical properties of Ni-WC composite coatings electrodeposited on pretreated copper substrates. The corrosion behavior of Ni-WC composite coatings was studied by the potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) methods in two corrosion media (0.1 M HCl) and (3.5% NaCl). EDS analysis affirms that WC is the incorporated particles and nickel is the blinder metal. The incorporation of WC particles in the nickel matrix forms heterogeneous deposits that contain deep and narrow pores. XRD pattern indicates good crystal structure with (110), (111), (200) and (311) preferred growth orientations. The reinforcement of Ni matrix by nan-sized WC particles refines the grains size of the coatings. Microhardness and roughness of the deposits increase with the increase of WC concentration in the electrolyte bath. Based on the lowest corrosion density and the highest charge transfer resistance value, corrosion tests show that the samples 4 g/L and 1 g/L immersed in the corrosive media of 3.5% NaCl and 0.1 M HCl are the optimum conditions, respectively.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"70 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85348269","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Shumail Hoor, Tahira Hassan, Barkatullah, S. Khalid, N. Akhtar, A. Al-Qahtani, Afaf A Aldahish, T. Alqahtani, H. M. Alharbi, Reem M Gahtani
Plants synthesize large amount of useful and complex products which have no obvious metabolic and growth functions. These complex materials are said to be as secondary metabolites—phytochemicals which are plants active compounds possessing the potential to inhibit diseases. The purpose of the recent study was to investigate the pharmaceutical values of the flowers of Taraxacum officinale, for antimicrobial, anti-pellicle and anti-biofilm properties. Metanolic extracts with chloroform and n-hexane fractions against selected different bacterial (E.coli, P.aeruginosa, S.aureus, S.typhi) and fungal (F.oxysporum, A.niger, A.alternata, A.Terreus) strains were tested and GC-MS, FTIR and HPLC techniques, for detection of various secondary metabolites which are responsible for these activities, were performed. In antimicrobial assay, the result of the methanolic extract and fractions of the flowers was found to be effective against the tested bacterial and fungal strains. The GC-MS and FTIR analysis of chloroform fractions of T. officinale flowers reported the presence of a wide range of phytochemicals and secondery metabolites liable for the biological activities that can be purified in future for the synthesis of noval improved and valuable pharmaceutical products.
{"title":"GC-MS analysis of Taraxacum officinale flowers and investigation of antimicrobial, anti-pellicle & anti-biofilm activities","authors":"Shumail Hoor, Tahira Hassan, Barkatullah, S. Khalid, N. Akhtar, A. Al-Qahtani, Afaf A Aldahish, T. Alqahtani, H. M. Alharbi, Reem M Gahtani","doi":"10.3233/mgc-210133","DOIUrl":"https://doi.org/10.3233/mgc-210133","url":null,"abstract":"Plants synthesize large amount of useful and complex products which have no obvious metabolic and growth functions. These complex materials are said to be as secondary metabolites—phytochemicals which are plants active compounds possessing the potential to inhibit diseases. The purpose of the recent study was to investigate the pharmaceutical values of the flowers of Taraxacum officinale, for antimicrobial, anti-pellicle and anti-biofilm properties. Metanolic extracts with chloroform and n-hexane fractions against selected different bacterial (E.coli, P.aeruginosa, S.aureus, S.typhi) and fungal (F.oxysporum, A.niger, A.alternata, A.Terreus) strains were tested and GC-MS, FTIR and HPLC techniques, for detection of various secondary metabolites which are responsible for these activities, were performed. In antimicrobial assay, the result of the methanolic extract and fractions of the flowers was found to be effective against the tested bacterial and fungal strains. The GC-MS and FTIR analysis of chloroform fractions of T. officinale flowers reported the presence of a wide range of phytochemicals and secondery metabolites liable for the biological activities that can be purified in future for the synthesis of noval improved and valuable pharmaceutical products.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"17 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82147424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A cathode material composite containing Al2O3-coated LiNi0.8Co0.15Al0.05O2 (NCA) and graphene was prepared via a combination of ultrasonication and mechanical ball milling. No changes were observed in the crystalline structure of this material relative to the bare and Al2O3-coated LiNi0.8Co0.15Al0.05O2 materials based on the XRD spectrum. SEM images indicated that graphene was well distributed between the active material particles. The composite material was compared with the bare and Al2O3-coated active materials by electrochemical tests to evaluate its performance in the lithium-ion battery. The resistance values of the solid-electrolyte interphase layer and charge transfer were investigated during cycling by electrochemical impedance spectroscopy. The composite material provided the lowest resistance values with high stability during cycling. The capacity retention of the composite material was 27.7% more in comparison to the bare material during 50 cycles of charge/discharge at a 0.5C rate. Remarkably, the rate capability was improved by using the composite material, with a specific capacity of over 130.9 mAh g–1 at a 3C rate, which means delivering 62.9 mAh g–1 more capacity than the bare NCA. Graphene improved capacity retention and rate capability through the creation of a protective layer on the particles and providing a conductive medium in the electrode structure.
采用超声和机械球磨相结合的方法制备了al2o3包覆LiNi0.8Co0.15Al0.05O2 (NCA)和石墨烯复合正极材料。XRD谱分析表明，该材料的晶体结构与裸态和al2o3包覆的LiNi0.8Co0.15Al0.05O2材料相比没有变化。SEM图像表明，石墨烯在活性材料颗粒之间分布良好。通过电化学测试，将复合材料与裸活性材料和包覆活性材料进行比较，评价复合材料在锂离子电池中的性能。利用电化学阻抗谱研究了循环过程中固-电解质间层的电阻值和电荷转移。该复合材料在循环过程中具有最低的电阻值和高的稳定性。在0.5C充电/放电50次时，复合材料的容量保持率比裸材料高27.7%。值得注意的是，通过使用复合材料，速率能力得到了提高，在3C速率下的比容量超过130.9 mAh g-1，这意味着比裸NCA多提供62.9 mAh g-1的容量。石墨烯通过在颗粒上建立保护层和在电极结构中提供导电介质，提高了容量保持和速率能力。
{"title":"Al2O3-coated LiNi0.8Co0.15Al0.05O2/ graphene composite as a high-performance cathode material for lithium-ion battery","authors":"M. M. Loghavi, M. Babaiee, R. Eqra","doi":"10.3233/mgc-220025","DOIUrl":"https://doi.org/10.3233/mgc-220025","url":null,"abstract":"A cathode material composite containing Al2O3-coated LiNi0.8Co0.15Al0.05O2 (NCA) and graphene was prepared via a combination of ultrasonication and mechanical ball milling. No changes were observed in the crystalline structure of this material relative to the bare and Al2O3-coated LiNi0.8Co0.15Al0.05O2 materials based on the XRD spectrum. SEM images indicated that graphene was well distributed between the active material particles. The composite material was compared with the bare and Al2O3-coated active materials by electrochemical tests to evaluate its performance in the lithium-ion battery. The resistance values of the solid-electrolyte interphase layer and charge transfer were investigated during cycling by electrochemical impedance spectroscopy. The composite material provided the lowest resistance values with high stability during cycling. The capacity retention of the composite material was 27.7% more in comparison to the bare material during 50 cycles of charge/discharge at a 0.5C rate. Remarkably, the rate capability was improved by using the composite material, with a specific capacity of over 130.9 mAh g–1 at a 3C rate, which means delivering 62.9 mAh g–1 more capacity than the bare NCA. Graphene improved capacity retention and rate capability through the creation of a protective layer on the particles and providing a conductive medium in the electrode structure.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"18 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81476404","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Behnam Karimzadeh Mostafabadi, M. A. Kachoie, E. Rahimi
By benefits of using silicon and vermicompost based biofertilizers and also induction of drought stress for growing more efficient medicinal plants, we investigated such issues on growing Cynara scolymus (C. scolymus), as one of the most significant edible medicinal plants. In this regard, the antimicrobial effects of grown C. scolymus essential oil was investigated against some foodborne pathogens. Different concentrations of silicon and vermicompost with and without drought stress were considered for growing the plant and the extracted essential oils were extracted to examine their antimicrobial effects against different bacterial agents. Using vermicompost and silicon and 50% moisture discharge yielded significant increase in the mean diameter of growth inhibition zone and significant decrease in the minimum inhibitory concentration of tested bacteria (P < 0.05). The highest diameters of the inhibition zones of S. aureus, S. saprophyticus, P. aeruginosa, S. dysenteriae, and S. typhi were found for C. scolymus essential oil treated with 8 mmol silicon and conventional irrigation (14.92 mm), 4 mmol silicon and 50% moisture discharge (15.28 mm), 50% vermicompost and 50% moisture discharge (15.71 mm), 8 mmol silicon and conventional irrigation (17.34 mm) and 25% vermicompost, and 50% moisture discharge (15.48 mm), respectively. Antimicrobial effects of some treatments of C. scolymus were higher than some kinds of referenced antibiotics such as erythromycin. These findings could be used for the production of antibiotic drugs for specific purposes against certain bacteria.
{"title":"Antimicrobial effects of Cynara scolymus essential oil: In vitro analysis","authors":"Behnam Karimzadeh Mostafabadi, M. A. Kachoie, E. Rahimi","doi":"10.3233/mgc-220006","DOIUrl":"https://doi.org/10.3233/mgc-220006","url":null,"abstract":"By benefits of using silicon and vermicompost based biofertilizers and also induction of drought stress for growing more efficient medicinal plants, we investigated such issues on growing Cynara scolymus (C. scolymus), as one of the most significant edible medicinal plants. In this regard, the antimicrobial effects of grown C. scolymus essential oil was investigated against some foodborne pathogens. Different concentrations of silicon and vermicompost with and without drought stress were considered for growing the plant and the extracted essential oils were extracted to examine their antimicrobial effects against different bacterial agents. Using vermicompost and silicon and 50% moisture discharge yielded significant increase in the mean diameter of growth inhibition zone and significant decrease in the minimum inhibitory concentration of tested bacteria (P < 0.05). The highest diameters of the inhibition zones of S. aureus, S. saprophyticus, P. aeruginosa, S. dysenteriae, and S. typhi were found for C. scolymus essential oil treated with 8 mmol silicon and conventional irrigation (14.92 mm), 4 mmol silicon and 50% moisture discharge (15.28 mm), 50% vermicompost and 50% moisture discharge (15.71 mm), 8 mmol silicon and conventional irrigation (17.34 mm) and 25% vermicompost, and 50% moisture discharge (15.48 mm), respectively. Antimicrobial effects of some treatments of C. scolymus were higher than some kinds of referenced antibiotics such as erythromycin. These findings could be used for the production of antibiotic drugs for specific purposes against certain bacteria.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"2 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85233843","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Water pollution, which is an increasing global concern, is one of the significant environmental problems which damage economic growth and the health of billions of people. Therefore, many companies and investigators make an effort to prepare a reusable and cost-effective filter to overcome the problem of water shortages. In this study, we have investigated two adsorbents with high adsorption capacity: a graphene quantum dot-based composite and a carbon-cage adsorbent prepared only with graphite and hydrazinium azide that are expanded through an electrical heater. Both adsorbents were able to remove almost 100% of the methylene blue dye, which is widely used in the textile industry. Adsorption rates and morphology of adsorbents were analyzed with XRD, SEM, EDS, TGA and UV spectrometry measurements.
{"title":"500 Methylene blue removal with carbon-cage adsorbent produced by hydrazinium azide and comparison of its performance with graphene quantum dot composite","authors":"Leila Nazmi Miardan, E. Rezaii, M. Mahkam","doi":"10.3233/mgc-210165","DOIUrl":"https://doi.org/10.3233/mgc-210165","url":null,"abstract":"Water pollution, which is an increasing global concern, is one of the significant environmental problems which damage economic growth and the health of billions of people. Therefore, many companies and investigators make an effort to prepare a reusable and cost-effective filter to overcome the problem of water shortages. In this study, we have investigated two adsorbents with high adsorption capacity: a graphene quantum dot-based composite and a carbon-cage adsorbent prepared only with graphite and hydrazinium azide that are expanded through an electrical heater. Both adsorbents were able to remove almost 100% of the methylene blue dye, which is widely used in the textile industry. Adsorption rates and morphology of adsorbents were analyzed with XRD, SEM, EDS, TGA and UV spectrometry measurements.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"20 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82579232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The selectivity of biocatalysts based on enzymes, eco-friendly reaction systems, and strong catalyst performance is exceptionally compelling. For improving enzyme recyclability and stability, a good option that has been proved is immobilization. For enzyme immobilization, hydrogel sodium polyacrylate combined with nanoparticles is an interesting class of support matrices as compared to others. This study synthesizes and uses the cross-linked hydrogel sodium polyacrylate-decorated gold or silver nanoparticles (HSP/AuNPs or AgNPs) as immobilized support for peroxidase and FTIR characterizes it. The novel supports immobilized system properties enhanced biocompatibility. They have attained a greater immobilization yield (91% with HSP/AuNPs and 84% with HSP/AgNPs). The rest of the immobilized peroxidase activity, after 10 recurring cycles of HSP/AuNPs was 61% and HSP/AgNPs was 54% . The remaining activity of the immobilized enzyme onto HSP/AgNPs, after storing at 4°C for 6 weeks, was 73% and HSP/AuNPs was 75% of its initial activity. It was revealed that the optimum temperature for the free enzyme and the immobilized enzyme was 50°C and 50–60°C, respectively. For the immobilized enzyme, the optimum pH is 7–7.5, as compared to the optimum pH of free enzyme pH 6.5.
{"title":"Encapsulation of peroxidase on hydrogel sodium polyacrylate spheres incorporated by silver and gold nanoparticles: A comparative study","authors":"Hassan A. H. Alzahrani","doi":"10.3233/mgc-220033","DOIUrl":"https://doi.org/10.3233/mgc-220033","url":null,"abstract":"The selectivity of biocatalysts based on enzymes, eco-friendly reaction systems, and strong catalyst performance is exceptionally compelling. For improving enzyme recyclability and stability, a good option that has been proved is immobilization. For enzyme immobilization, hydrogel sodium polyacrylate combined with nanoparticles is an interesting class of support matrices as compared to others. This study synthesizes and uses the cross-linked hydrogel sodium polyacrylate-decorated gold or silver nanoparticles (HSP/AuNPs or AgNPs) as immobilized support for peroxidase and FTIR characterizes it. The novel supports immobilized system properties enhanced biocompatibility. They have attained a greater immobilization yield (91% with HSP/AuNPs and 84% with HSP/AgNPs). The rest of the immobilized peroxidase activity, after 10 recurring cycles of HSP/AuNPs was 61% and HSP/AgNPs was 54% . The remaining activity of the immobilized enzyme onto HSP/AgNPs, after storing at 4°C for 6 weeks, was 73% and HSP/AuNPs was 75% of its initial activity. It was revealed that the optimum temperature for the free enzyme and the immobilized enzyme was 50°C and 50–60°C, respectively. For the immobilized enzyme, the optimum pH is 7–7.5, as compared to the optimum pH of free enzyme pH 6.5.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"33 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76051332","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this research, the geometric structure of LTZ and CCT (5,0) was optimized with B3LYP/6-31G * method using the Gaussian 09W program package to investigate the weak interaction of Letrozole (LTZ) and carbon carbon nanotube (CCT). According to the calculation of the release energy, it was found that the drug delivery process is desirable. Also, the structural properties of the title compounds were assessed by thermodynamic and frontier molecular orbital (FMO) parameters. In this study, a series of measures have been performed to detect changes in drug loading properties and non-bonding interactions between the LTZ and CCT (5,0) nanotube. The non-bonding interaction effects of LTZ and CCT over the electronic properties were also evaluated and argued. The research is based on the fact that studies can help to understand the interaction between the LTZ drug and CCT (5,0) nanotube and the development of CCT-based drug release systems. This research aimed to determine variations in electronic properties of anticancer LTZ drug in presences CCT. Then, the reactivity and stability behavior of LTZ drug and on CCT to be examined by density functional theory (DFT). Then, frontier molecular orbital (FMO) and noncovalent interaction (NCI) analyses were performed, which decrease in reactivity described increase in the stability of LTZ drug.
{"title":"The study of Letrozole adsorption upon CCT nanotube: A DFT/TD-DFT and spectroscopic (excited states and UV/Vis)","authors":"N. Masnabadi","doi":"10.3233/mgc-210098","DOIUrl":"https://doi.org/10.3233/mgc-210098","url":null,"abstract":"In this research, the geometric structure of LTZ and CCT (5,0) was optimized with B3LYP/6-31G * method using the Gaussian 09W program package to investigate the weak interaction of Letrozole (LTZ) and carbon carbon nanotube (CCT). According to the calculation of the release energy, it was found that the drug delivery process is desirable. Also, the structural properties of the title compounds were assessed by thermodynamic and frontier molecular orbital (FMO) parameters. In this study, a series of measures have been performed to detect changes in drug loading properties and non-bonding interactions between the LTZ and CCT (5,0) nanotube. The non-bonding interaction effects of LTZ and CCT over the electronic properties were also evaluated and argued. The research is based on the fact that studies can help to understand the interaction between the LTZ drug and CCT (5,0) nanotube and the development of CCT-based drug release systems. This research aimed to determine variations in electronic properties of anticancer LTZ drug in presences CCT. Then, the reactivity and stability behavior of LTZ drug and on CCT to be examined by density functional theory (DFT). Then, frontier molecular orbital (FMO) and noncovalent interaction (NCI) analyses were performed, which decrease in reactivity described increase in the stability of LTZ drug.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"70 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86278250","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
R. Cebecioglu, D. Akagunduz, H. Bermek, V. E. Atalay, T. Catal
Environmental pollution is increasing in parallel with the increase in the world population. Azo dyes are one of the most important causes of environmental pollution. Microbial electrochemical cells are biotechnological systems that generate energy from renewable sources such as electricity. This study investigated simultaneous electricity generation with the decolorization of two different azo dyes in microbial fuel cells. And also, changes in pH values, chemical oxygen demand analysis, hourly color removal rate, dye spectral scanning were investigated. Reactive Yellow 145 dye with a concentration of 10 mg/L, 20 mg/L, and 40 mg/L, and Ponceau S dye with 20 mg/L and 40 mg/L concentration were tested in microbial fuel cells, respectively. Results indicate that the maximum voltage obtained was 0.11 V at the same time as the 100% decolorization rate in Reactive Yellow 145 and was achieved at a concentration of 10 mg/L also, the maximum voltage obtained was 0.24 V at the same time as the 100% decolorization rate in Ponceau S. It was achieved at a concentration of 20 mg/L. In conclusion, microbial fuel cells appear to be promising tools in treating textile azo dye wastewaters, and computational methods can be applied to estimate the degradation mechanisms of complex organic molecules found in wastewaters.
{"title":"Decolorization mechanisms of reactive yellow 145 and ponceau S in microbial fuel cells during simultaneous electricity production","authors":"R. Cebecioglu, D. Akagunduz, H. Bermek, V. E. Atalay, T. Catal","doi":"10.3233/mgc-210180","DOIUrl":"https://doi.org/10.3233/mgc-210180","url":null,"abstract":"Environmental pollution is increasing in parallel with the increase in the world population. Azo dyes are one of the most important causes of environmental pollution. Microbial electrochemical cells are biotechnological systems that generate energy from renewable sources such as electricity. This study investigated simultaneous electricity generation with the decolorization of two different azo dyes in microbial fuel cells. And also, changes in pH values, chemical oxygen demand analysis, hourly color removal rate, dye spectral scanning were investigated. Reactive Yellow 145 dye with a concentration of 10 mg/L, 20 mg/L, and 40 mg/L, and Ponceau S dye with 20 mg/L and 40 mg/L concentration were tested in microbial fuel cells, respectively. Results indicate that the maximum voltage obtained was 0.11 V at the same time as the 100% decolorization rate in Reactive Yellow 145 and was achieved at a concentration of 10 mg/L also, the maximum voltage obtained was 0.24 V at the same time as the 100% decolorization rate in Ponceau S. It was achieved at a concentration of 20 mg/L. In conclusion, microbial fuel cells appear to be promising tools in treating textile azo dye wastewaters, and computational methods can be applied to estimate the degradation mechanisms of complex organic molecules found in wastewaters.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"75 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90826618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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