Main Group Chemistry最新文献_第8页

DFT calculations of plutonium-doped conical nanocarbons: Exploring structural and electronic features 掺杂钚的锥形纳米碳的DFT计算:探索结构和电子特征

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-03-29 DOI: 10.3233/mgc-220023

Lina Majeed Haider Al-Haideri, N. Çakmak, Khalid Hadi Mahdi Aal-Shabeeb, A. Dhumad

引用次数: 1

Optimization in synthesize of organic macrocyclic compounds in presence of nano copper chromite catalyst 纳米铜铬铁矿催化合成有机大环化合物的优化研究

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-03-29 DOI: 10.3233/mgc-210161

Afsaneh Barekat, B. S. Hadavand, A. Rayatzadeh, R. Badri

{"title":"Optimization in synthesize of organic macrocyclic compounds in presence of nano copper chromite catalyst","authors":"Afsaneh Barekat, B. S. Hadavand, A. Rayatzadeh, R. Badri","doi":"10.3233/mgc-210161","DOIUrl":"https://doi.org/10.3233/mgc-210161","url":null,"abstract":"Nowadays, different structures of organic macrocyclic compounds are considered because of their attractive applications. One of the main problems in the synthesis of these materials is their long reaction time but low reaction yield. The use of catalysts can be effective in solving this problem. Among the catalysts, nano-copper chromite can be a good choice due to its good performance in the synthesis of organic compounds. In addition, the Response Surface Methodology was used to investigate the effective parameters in the synthesis more precisely. Based on the previous results of the synthesis and experiments, the catalyst content from 0% to 5% to raw material and reaction time between 24 and 96 h was chosen for the design of the experiment. After determining the reaction yield results, a suitable model was selected and its accuracy was evaluated. Results showed for yields above 95% with minimum catalyst (2.29%) the reaction time of 88 h and for minimum time (65 h), 3.85% of the catalyst is required. This yield with copper chromite nanocatalysts approximately compared to conventional methods for the synthesis of calix[4]resorcinarene was doubled.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"28 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83752587","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}

引用次数: 0

The artificial neural network-based QSPR and DFT prediction of lipophilicity for thioguanine 基于人工神经网络的QSPR和DFT预测硫鸟嘌呤的亲脂性

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-03-29 DOI: 10.3233/mgc-220008

Somaye Mir Mohammad Hoseini Ahari, M. Mirzaei

{"title":"The artificial neural network-based QSPR and DFT prediction of lipophilicity for thioguanine","authors":"Somaye Mir Mohammad Hoseini Ahari, M. Mirzaei","doi":"10.3233/mgc-220008","DOIUrl":"https://doi.org/10.3233/mgc-220008","url":null,"abstract":"By the importance of exploring anti-cancer properties of thioguanine (TG), the relationships between quantum chemical indices and lipophilicity of TG tautomers were investigated using the quantitative structure-property relationship (QSPR) approach in two isolated and chitosan-encapsulated states. Accordingly, twenty numbers of different tautomeric forms of TG were selected to predict the logP using the QSPR models. Density functional theory (DFT) calculations along with Dragon package were applied to estimate the required quantum chemical descriptors. The Pearson correlation coefficient statistical test and Kennard-Stone algorithm were used to measure the statistical relationship and data splitting into training and testing set, respectively. Furthermore, the multiple linear regression (MLR) and artificial neural network (ANN) methods were employed for generating the models. In this regard, the analysis of variance (ANOVA) was used to form a basis criterion for testing the significance of MLR and ANN results. Moreover, the leave one out (LOO) method was used for examining the prediction efficiency of select models. The obtained result indicated benefits of proposed models for predicting reliable results of logP.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"1 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88485721","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}

引用次数: 0

Antimicrobial activity of Hydroxyapatite nanoparticles prepared from marble wastes 大理石废料制备羟基磷灰石纳米颗粒的抗菌活性研究

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-03-20 DOI: 10.3233/mgc-210181

Y. Algamal, N. M. Khalil, A. Saddiq, A. Baghdadi

{"title":"Antimicrobial activity of Hydroxyapatite nanoparticles prepared from marble wastes","authors":"Y. Algamal, N. M. Khalil, A. Saddiq, A. Baghdadi","doi":"10.3233/mgc-210181","DOIUrl":"https://doi.org/10.3233/mgc-210181","url":null,"abstract":"This work aims to prepare and characterize the hydroxyapatite (HAP) nanomaterials from marble wastes (the utilization of the building marble waste for reducing the environmental pollution hazards) and to study its capabilities as antimicrobial and antifungal agents of the prepared nanoparticle. The utilization of the marble waste as a source for calcium chloride and to be reacted with sodium hydrogen phosphate, for synthetization of hydroxyapatite nanoparticles, the prepared material is characterized, tested, and analyzed using X-ray diffraction (XRD), Scan Electron Microscope (SEM) with Energy Dispersive X-Ray analysis (EDAX) techniques. The antimicrobial activity of prepared hydroxyapatite nanomaterial is tested using a well diffusion method with different types of bacteria (Gram-negative): Escherichia. Coli, Salmonella paratyphi, Pseudomonas earuginosa, and Alcaligenes aquatilis and bacteria (Gram- positive): Staphylococcus aureus, and Streptococcacea pneumonia. The antifungal efficacy of HAP nanoparticles is tested for different species of Aspergillus niger, Aspergillus flavus, and Penicillium SP. The diameter of the inhibitory zone shows the sensitivity of the microorganism to HAP nanoparticles in a greater inhibition against Gram- positive Staphylococcus aureus and Streptococcacea pneumonia, at 100% DMSO concentration. The diameter of the inhibition zone was 03.70 mm, when compared with other types of bacteria. The diameter of the inhibitory zone showed the sensitivity of the microorganism to HAP nanoparticles in a greater inhibition against Penicillium SP at 100% DMSO concentration, the inhibition zone diameter was 2.20 mm, when compared with other Aspergillus niger and Aspergillus flavus fungal species. Based on obtained results for the HAP nanoparticles prepared from the marble wastes have antibacterial effects on both Gram-negative (E. coli) and Gram-positive (S. aureus) strains.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"95 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85716613","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}

引用次数: 0

Influence of concentration of different chemical precursors on the physical properties of Cr2O3 thin films elaborated via pneumatic spray 采用气喷法制备了不同化学前驱物浓度对Cr2O3薄膜物理性能的影响

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-03-20 DOI: 10.3233/mgc-210137

Bothaina Saadi, S. Rahmane, Mouloud Laidoudi, Aicha Kater

{"title":"Influence of concentration of different chemical precursors on the physical properties of Cr2O3 thin films elaborated via pneumatic spray","authors":"Bothaina Saadi, S. Rahmane, Mouloud Laidoudi, Aicha Kater","doi":"10.3233/mgc-210137","DOIUrl":"https://doi.org/10.3233/mgc-210137","url":null,"abstract":"In this paper, Cr2O3 thin films were synthesized successfully on glass substrates at 450 °C using a simple and low-cost homemade pneumatic spray system (SP) using two different precursors: chromium chloride and chromium nitrate. A systematic study of the influence of concentration of each precursor used for deposition on the structural, morphological, optical and electrical properties has investigated. The XRDresults show that the Cr2O3 films prepared with chromium chloride are polycrystalline with rhombohedral structure and those prepared with low concentration of chromium nitrate have a poor crystallinity. Peaks associated with Cr and O elements are present in EDS analysis that confirm the composition of the films and SEM images revealed a uniform, homogeneous and well covered surface.The measured electrical conductivity was found in the order of 5(Ω.cm)–1. The average transmittance of the films deposited from chromium nitrate is in the range of 60 % and for the films deposited from chromium chloride, it reaches75 % in the visible region. These electrical and optical properties of Cr2O3 thin film ascribed to its wide band gap, are indeed required for optoelectronic devices especially for solar cell window.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"6 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84125788","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}

引用次数: 0

Characterization and photocatalytic activity of different molar ratios of TiO2 thin films prepared by Sol-Gel process 溶胶-凝胶法制备不同摩尔比TiO2薄膜的表征及其光催化活性

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-03-20 DOI: 10.3233/mgc-210140

A. Attaf, R. Messemeche, H. Saidi, B. Youcef, M. Aida, O. Benkhetta

{"title":"Characterization and photocatalytic activity of different molar ratios of TiO2 thin films prepared by Sol-Gel process","authors":"A. Attaf, R. Messemeche, H. Saidi, B. Youcef, M. Aida, O. Benkhetta","doi":"10.3233/mgc-210140","DOIUrl":"https://doi.org/10.3233/mgc-210140","url":null,"abstract":"Photocatalytic application has been of large interest due to its new technology for organic pollution. Among the photocatalyst, titanium dioxide thin film is known as a photocatalyst for the elimination of organic pollutants. In this research, the structural and optical properties of TiO2 thin films prepared on glass substrates were studied, using a sol-gel (spin coating) technique. TiO2 thin films were deposited with molar ratio y between [TTIP] and [AcAc] concentration, which varied from 0.5 to 2. Photocatalytic properties of TiO2 thin films are studied by using sunlight and photodegradation of methylene blue as a water pollutant evaluated until the photocatalytic process enhances with the molar ratio. Absorbance spectra were measured using a spectrophotometer. Test results showed that the photocatalytic sunlight /TiO2 thin film is a promising method for treating wastewater. The quantity of acetylacetone in the precursor solution had no significant effect on the optical and structural properties of the TiO2 thin films. Films consisted of the anatase phase, with a band gap in the range of 3.38–3.51 eV and thickness in the range of 534–618 nm. However, the molar ratio effect on photocatalytic preperties, the best photodegradation rate reaches to 94% in y = 0.66 at t = 180 min.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"55 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89348444","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}

引用次数: 0

Effect of novel amido ester internal donor on the performance of Ziegler Natta catalyst for propylene polymerization 新型酰胺酯内给体对丙烯聚合Ziegler - Natta催化剂性能的影响

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-03-20 DOI: 10.3233/mgc-210126

Bharat R. Paghadar, J. B. Sainani, K.M. Samith, S. Tantry, Poornima Bhagavath

引用次数: 0

The physical properties of spinel cubic Co3O4 thin films prepared by a PSM PSM制备尖晶石立方Co3O4薄膜的物理性能

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-03-19 DOI: 10.3233/mgc-210090

Z. Bencharef, A. Chala, R. Messemeche, Y. Benkhetta

{"title":"The physical properties of spinel cubic Co3O4 thin films prepared by a PSM","authors":"Z. Bencharef, A. Chala, R. Messemeche, Y. Benkhetta","doi":"10.3233/mgc-210090","DOIUrl":"https://doi.org/10.3233/mgc-210090","url":null,"abstract":"Undoped and Mn-doped Co3O4 films were deposited on heated glasses substrates (TS = 400°C) using a homemade pneumatic spray method (PSM). The solution concentration and deposition time are 0.1 M and 4 min respectively. The effect of manganese doping concentration on structural, optical and electrical properties of cobalt oxide were investigated. The elaborated films were characterized by X-ray diffraction, UV-Vis spectroscopy, atomic force microscopy (AFM) the three-dimensional (3D), energy dispersive spectroscopy (EDS), and four points probe measurements. The XRD study showed that all films were polycrystalline consisting with spinel cubic phase orientated along to (111) plane. The lattice strain and crystallite size were estimated by Williamson-Hall method. The morphology of Mn-doped Co3O4 thin films shows a homogeneous surface with straight acicular nanorods (SANRs). EDS analysis showed the presence of peaks associated with Co, O and Mn elements which confirm the composition of the thin films. The optical band gaps varies from 1.42±0.07 to 1.47±0.07 eV of Egop1and Egop2 varies from 1.87±0.10 to 2.11±0.11 eV. In addition, the electrical measurement show a maximum electrical conductivity (σ= 15.54±0.78 (Ω.cm) - 1) at 6% wt of Mn.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"74 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83766593","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}

引用次数: 0

Elaboration of novel urea bearing schiff bases as potent in vitro anticancer candidates with low in vivo acute oral toxicity 新型尿素含席夫碱作为有效的体外抗癌候选物，具有低体内急性口服毒性

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-03-19 DOI: 10.3233/mgc-220019

L. Aroua, Ahmed N. Al-hakimi, M. Abdulghani, S. K. Alhag

{"title":"Elaboration of novel urea bearing schiff bases as potent in vitro anticancer candidates with low in vivo acute oral toxicity","authors":"L. Aroua, Ahmed N. Al-hakimi, M. Abdulghani, S. K. Alhag","doi":"10.3233/mgc-220019","DOIUrl":"https://doi.org/10.3233/mgc-220019","url":null,"abstract":"A novel series of urea Schiff base derivatives were synthesized via the condensation of o-phenylenediamine, naphthyl isocyanate and appropriate aryl aldehyde. The results of the in vitro cytotoxic activities of compounds 5a–h against cancer cells lines PC3, SKOV-3 and HeLa, revealed that almost all compounds exhibited good to moderate activities Compound 5g owing bromine atom at p-position displayed higher activity compared to homolog 5b possessing chlorine atom due to adequate diameter of bromine which is more favourable than chlorine for the inhibition activity. In addition, compound 5h is the best candidate of this series exhibiting excellent activity for three cancer cells lines. Compound 5h demonstrated also an excellent activity with IC50 value of 0.6±0.3μg/mL for prostate cancer cell line PC3 and it is considered more effective than the standard drug doxorubicin Dox (IC50 = 2.6±0.03μg/mL). The most active compound 5h displayed the best activity against ovarian cancer cell line SKOV3 with IC50 = 1.8±0.2μg/mL. This results are higher than clinically used drug Dox (IC50. 2.2±0.02μg/mL). The results of screening activities cytotoxic effect toward cervix cancer cell line HeLa, affirm that compound 5h manifest an activity with IC50 value of 2.2±0.4μg/mL comparable to Dox (IC50. 1.9±0.04μg/mL). In the current study, in vivo acute oral toxicity assessment of urea Schiff base hybrid compounds 5a – h indicated that there was no mortality on treated female mice during 14 days assessment test compared with the vehicle-treated group confirming the safety with LD50 greater than 2000 mg/kg. In the actual study, the results affirmed that compounds 5a–h manifested in vivo no toxicity to saint cells, the compounds 5b, 5g and 5h presented higher anticancer activities against three cancer cells which authorizes promoters to use them as candidate anticancer agents.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"32 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85726852","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}

引用次数: 3

Antimicrobial effects of Arctium lappa against infectious bacteria: Experimental in vitro analysis 牛蒡子对感染性细菌的抑菌作用:体外实验分析

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-03-19 DOI: 10.3233/mgc-220002

Asghar Bahramian, M. A. Kachoie, E. Rahimi

{"title":"Antimicrobial effects of Arctium lappa against infectious bacteria: Experimental in vitro analysis","authors":"Asghar Bahramian, M. A. Kachoie, E. Rahimi","doi":"10.3233/mgc-220002","DOIUrl":"https://doi.org/10.3233/mgc-220002","url":null,"abstract":"Arctium lappa (A. lappa) is one of the most significant edible medicinal plants with high antibacterial effects, in which it could be supposed to grow with more beneficial effects under administration by salicylic acid and chitosan based biofertilizers. Accordingly, the effects of salicylic acid, chitosan, and 50% moisture discharge were investigated in this work to see the antimicrobial treatments of some foodborne pathogens effects by A. lappa. To this aim, plants were cultivated based on different concentrations of salicylic acid and chitosan with/without drought stress, in which their extracted essential oils were examined for showing the antimicrobial effect against different bacterial agents. The results indicated that the salicylic acid and chitosan administrated A. lappa could work with improved inhibitory functions. Comparing with referenced antibiotics showed even higher antimicrobial effects of A. lappa against the targeted bacterial agents, in which the species with 14 mmol of salicylic acid and 2 g/l of chitosan was a distinguished one for approaching the purpose. Consequently, the achievements of this work could be further investigated for producing novel antibiotic drug agents.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"31 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86767898","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}

引用次数: 0