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Nonlinear optical response of D-π-A chromophores based on benzoxazin: quantum modification of π‑spacer 基于苯并恶嗪的D-π-A发色团的非线性光学响应:π间隔剂的量子修饰
Q2 Chemistry Pub Date : 2022-01-01 DOI: 10.5267/j.ccl.2022.3.001
A. Azaid, T. Abram, R. Kacimi, M. Raftani, Y. Khaddam, D. Nebbach, A. Sbai, T. Lakhlifi, M. Bouachrine
In this research article, four chromophores based on benzoxazine as the electron donor and tricyanovinyl dihydrofuran (TCF) as the electron acceptor have been designed to investigate the nonlinear optical (NLO) response. The geometric and electronic structures, absorption spectra, NBO analysis, and nonlinear optical response have been calculated by employing density functional theory (DFT) at PBEPBE/6-31G (d,p). The new design of chromophores has been proposed by the structural modification of π-spacers/conjugated systems. The DFT and TD−DFT computations at CAM−B3LYP/6−31G (d,p) have been performed to shed light on the influences of structural modification on the NLO properties. The absorption wavelength in different organic solvents, polarizability (α), and hyperpolarizability (β) are all determined. A strong NLO response indicates that this family of organic compounds with a D-π-A structure exhibits large first hyperpolarizability βtot values, these values are much greater than ones of urea. This theoretical model may be used to design other chromophores for usage in electro-optics.
本文设计了以苯并恶嗪为电子给体,三氰乙烯基二氢呋喃(TCF)为电子受体的四种发色团,研究了非线性光学响应。利用密度泛函理论(DFT)计算了PBEPBE/6-31G的几何和电子结构、吸收光谱、NBO分析和非线性光学响应(d,p)。通过对π-间隔/共轭体系进行结构修饰,提出了一种新的发色团设计方法。在CAM - B3LYP/6 - 31G (d,p)上进行了DFT和TD - DFT计算,揭示了结构修饰对NLO性能的影响。测定了其在不同有机溶剂中的吸收波长、极化率(α)和超极化率(β)。较强的NLO响应表明,这类具有D-π-A结构的有机化合物具有较大的第一超极化率βtot值,远远大于尿素。该理论模型可用于设计其他用于电光学的发色团。
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引用次数: 2
Eco-friendly ultraviolet spectrophotometric methods for the determination of clotrimazole and tinidazole in bulk and ointment dosage form 环保型紫外分光光度法测定克霉唑和替硝唑散装剂型和软膏剂型的含量
Q2 Chemistry Pub Date : 2022-01-01 DOI: 10.5267/j.ccl.2021.11.001
K. Kannaiah, Abimanyu Sugumaran
Analyzing a drug over its overlapped spectra utilizes sophisticated instruments and more toxic solvents, which has a deleterious effect on environmental safety. There is an alarming need to develop a simple, novel, and cost-effective method for determining combined substances that are non-toxic to the environment. So, the study aimed to develop four simple, fast and eco-friendly spectrophotometric techniques for quantifying clotrimazole and tinidazole in bulk and ointment dosage form. Stock solutions produced at concentrations of 7 to 13 and 17.5 to 32.5 µg/mL of clotrimazole and tinidazole in 10% v/v ethanol and scanned in the UV-visible range 200-450 nm, and used for all methods. The methods were validated according to the International Council for Harmonization guidelines and found to be within limits. Additionally, the outliers were tested by using the Grubbers test and found within limits. Finally, green evaluation studies show that the method is more environmentally friendly, as confirmed by four assessment tools.
分析一种药物的重叠光谱需要使用复杂的仪器和更有毒的溶剂,这对环境安全有有害的影响。迫切需要开发一种简单、新颖和具有成本效益的方法来确定对环境无毒的组合物质。因此,本研究旨在建立四种简单、快速、环保的分光光度法定量克霉唑和替硝唑散装剂型和软膏剂型。在10% v/v乙醇中制备浓度为7 ~ 13和17.5 ~ 32.5µg/mL的克霉唑和替硝唑原液,在200 ~ 450 nm紫外可见范围内扫描,用于所有方法。根据国际协调理事会的准则对这些方法进行了验证,发现它们是在限制范围内的。此外,使用Grubbers检验对异常值进行了检验,发现异常值在一定范围内。最后,绿色评价研究表明,该方法更环保,四种评估工具都证实了这一点。
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引用次数: 3
Synthesis, characterization, and antibacterial activity of azodyes incorporated acridine chromophore and their applications in polyester printing 偶氮杂化吖啶发色团的合成、表征、抗菌活性及其在聚酯印花中的应用
Q2 Chemistry Pub Date : 2022-01-01 DOI: 10.5267/j.ccl.2021.9.002
K. Hassan, Elkhabiry Shaban, G. Elhaddad, Asmaa B. Sallam, I. Sayed
A series of azo dyes incorporated acridine chromophore labelled as 8 (a-d), 10 (a, b), 12 and 14 were prepared in very good yields starting from 9-chloroacridine 1 followed by amination, diazotization and coupling either with rhodanine analogues 6 (a, b) or other coupling partners 9 (a, b), 11 and 13. FT-IR, 1H NMR, and mass spectroscopic analysis were used to establish the structures of the produced azo dispersed dyes. Moreover, the synthesized azo dyes were used to prepare pastes that were used to print polyester fabric using classic silk-screen printing techniques. The dyes were tested for color strength and fastness properties, and they showed good fastness resistance to washing, rubbing, and perspiration, as well as fastness to sublimation and light. The dyes were further screened for their in vitro antibacterial activity against both Gram (+) and Gram (-) bacterial species. Most of them showed promising activities against these tested organisms.
从9-氯吖啶1开始,通过胺化、重氮化和与罗丹宁类似物6 (A, b)或其他偶联伙伴9 (A, b)、11和13偶氮化,以很好的收率制备了一系列含有吖啶发色团的偶氮染料,标记为8 (A -d)、10 (A, b)、12和14。利用红外光谱(FT-IR)、核磁共振氢谱(1H NMR)和质谱分析确定了偶氮分散染料的结构。此外,合成的偶氮染料被用来制备浆料,用于用经典的丝网印刷技术印刷聚酯织物。对染料的色强和牢度性能进行了测试,结果表明,染料具有良好的耐洗涤、耐摩擦、耐汗水、耐升华和耐光照的牢度。进一步筛选染料对革兰氏(+)和革兰氏(-)细菌的体外抗菌活性。其中大多数对这些被试生物显示出有希望的活性。
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引用次数: 2
Efficiency of maturation oxidation ponds as a post-treatment technique of wastewater 成熟氧化池作为废水后处理技术的效果研究
Q2 Chemistry Pub Date : 2022-01-01 DOI: 10.5267/j.ccl.2022.4.005
M. Kaid, A. Ali, Adel Q. S. Shamsan, Sara M. Younes, S. A. Abdel-Raheem, Mokhtar A. Abdul-Malik, W. M. Salem
In developing countries, it still suffers from endless problems regarding wastewater treatment and the problem of choosing the appropriate treatment system due to lack of proper technology and weak economy. This study highlights the maturity oxidation pond (stabilization) of small communities as an effective, low-cost and simple post-treatment technique for treating wastewater before discharging into an aquatic ecosystem. The Rashid plant was cited as a treatment plant in the city of Rashid-ElBeheira Governorate - Egypt as a model plant for applying this technology in treatment of wastewater. This work also includes the studying of the relationship between climatic conditions, physicochemical parameters and biomass of microorganisms to evaluate the efficiency of its performance.
在发展中国家,由于缺乏适当的技术和经济实力,污水处理和选择合适的处理系统的问题仍然层出不穷。本研究强调了小型群落的成熟氧化池(稳定化)是一种有效、低成本和简单的后处理技术,可在废水排放到水生生态系统之前进行处理。Rashid工厂被认为是埃及拉希德-埃尔贝海拉省的一家处理厂,是将这种技术应用于废水处理的示范工厂。这项工作还包括研究气候条件、理化参数与微生物生物量之间的关系,以评估其性能的效率。
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引用次数: 14
An overview on synthesis and reactions of coumarin based compounds 香豆素类化合物的合成与反应综述
Q2 Chemistry Pub Date : 2022-01-01 DOI: 10.5267/j.ccl.2021.9.007
M. Tolba, M. A. A. ul-Malik, A. El-Dean, A. Geies, S. M. Radwan, R. Zaki, M. Sayed, S. K. Mohamed, S. A. Abdel-Raheem
Oxygen-containing heterocycles are largely distributed in natural and synthetic compounds. Coumarins are among the most famous heterocycles which possess one oxygen atom in their rings. Coumarins are classified as multifunctional scaffold and are used as anti-oxidant reagents, anti-inflammatory, anti-microbial, anti-fungal, anti-HIV active, analgesic, anti-histaminic, insecticides, dyes, herbicides, sensitizers, perfumes, cosmetics and food additives. Due to their diverse applications in industrial and pharmaceutical fields, many chemists have given significant interest to these compounds. Herein, the review highlights various methods for the synthesis and interactions of coumarin moiety as one of the most efficient categories of heterocycles.
含氧杂环化合物广泛存在于天然化合物和合成化合物中。香豆素是最著名的杂环化合物之一,它的环上有一个氧原子。香豆素被归类为多功能支架,用作抗氧化剂、抗炎、抗微生物、抗真菌、抗hiv活性、镇痛、抗组胺、杀虫剂、染料、除草剂、增敏剂、香水、化妆品和食品添加剂等。由于它们在工业和制药领域的广泛应用,许多化学家对这些化合物产生了极大的兴趣。本文重点介绍了香豆素片段作为一类效率最高的杂环化合物的各种合成方法及其相互作用。
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引用次数: 24
Synthesis, reactions, and applications of pyrimidine derivatives 嘧啶衍生物的合成、反应及应用
Q2 Chemistry Pub Date : 2022-01-01 DOI: 10.5267/j.ccl.2021.8.002
M. Tolba, A. El-Dean, Mostafa Ahmed, R. Hassanien, M. Sayed, R. Zaki, S. K. Mohamed, Sameh A. Zawam, S. A. Abdel-Raheem
Pyrimidine compounds continue to attract great interest in the field of organic synthesis due to their various chemical and biological applications observed, especially in recent times. As a result, this review covering some periods from 1957 to 2021 has been prepared to discuss some of the structural pathways of these compounds as well as some of their interactions and applications.
特别是近年来,嘧啶类化合物因其在化学和生物领域的广泛应用而在有机合成领域引起了人们的极大兴趣。因此,本文将从1957年到2021年的几个时期对这些化合物的一些结构途径以及它们的一些相互作用和应用进行了讨论。
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引用次数: 24
Antibacterial and antifungal studies of Zn-CaB as a promising antimicrobial agent incorporated health care and cosmetic products 锌- cab作为一种有前途的抗菌剂在保健和化妆品中的抗菌和抗真菌研究
Q2 Chemistry Pub Date : 2022-01-01 DOI: 10.5267/j.ccl.2022.2.003
A. Arunachalam, S. Induja, V. Parthasarathy, P. Raghavan
The Zinc doped calcium borate (Zn-CaB) was synthesized by the co-precipitation method. Zinc was known to exhibit a good antimicrobial effect without causing any environmental issues. However, the antimicrobial activity of zinc is relatively low as compared to silver or copper analogues. In the present investigation, an attempt was made to incorporate zinc in the matrix of calcium borates to enhance the antibacterial effect. Cosmetic products were made using the zinc-calcium-borates and the antibacterial/antifungal activity was evaluated and compared with the commercial products. The studies revealed that the antibacterial activity of Zn-CaB was equivalent to that commercially available product with a maximum of 99% reduction in bacterial strains and above 95% reduction in fungal strains. An attempt was made to incorporate a bacteriostatic effect on fabric by adding zinc-calcium-borates to detergent which exhibited prolonged antibacterial activity, even after 3 washing cycles. The cosmetic products were also evaluated for their thermal and photostability.
采用共沉淀法合成了锌掺杂硼酸钙(Zn-CaB)。众所周知,锌具有良好的抗菌效果,而不会造成任何环境问题。然而,与银或铜类似物相比,锌的抗菌活性相对较低。本研究尝试在硼酸钙基质中掺入锌以增强其抗菌效果。以硼酸锌钙为原料制备化妆品,对其抑菌活性进行了评价,并与市售产品进行了比较。研究表明,Zn-CaB的抑菌活性与市售产品相当,对细菌菌株的抑菌活性最高可达99%,对真菌菌株的抑菌活性最高可达95%以上。在洗涤剂中加入硼酸锌钙,即使经过3次洗涤循环,也能表现出持久的抗菌活性,从而尝试在织物上加入抑菌效果。还对化妆品的热稳定性和光稳定性进行了评价。
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引用次数: 0
Antibacterial, antioxidant and anticancer of fermentation by Bacillus subtilis on bagasse and wheat bran 枯草芽孢杆菌对甘蔗渣和麦麸发酵的抑菌、抗氧化和抗癌作用
Q2 Chemistry Pub Date : 2022-01-01 DOI: 10.5267/j.ccl.2022.5.003
M. El-Mongy, R. Hamouda, Salah G. Ali, Ehab A. Sedeek, E. Mahmoud
Bagasse and wheat bran are agrowaste and cause different environmental problems. These compounds contain highly valuable compounds that can be recycled by microorganisms. This work was carried out to evaluate the effect of fermentation by Bacillus subtilis on biological activity and chemical components of bagasse and wheat bran. The results demonstrated the antimicrobial activity of fermented wheat bran and bagasse against eight selected microbial pathogens exhibited high activity of fermented wheat bran and mix, fermented bagasse showed less antimicrobial activity. Fermented wheat bran and bagasse samples had the highest antioxidant activity values (16.45 and 14.94 %) in comparison with the unfermented samples (6.20 and 3.97 %) respectively. Concentration of protein, ash, oil, and carbohydrates in fermented wheat bran were 5.34 %, 7.30%, 2.36% and 10.6%, whereas in bagasse they were 2.45%, 1.68%, 1.51% and 3.25 respectively. The moisture contents in bagasse 73.1% were more than in wheat bran 63.88%.
甘蔗渣和麦麸都是农业废弃物,会造成不同的环境问题。这些化合物含有可被微生物循环利用的高价值化合物。本试验旨在研究枯草芽孢杆菌发酵对甘蔗渣和麦麸生物活性和化学成分的影响。结果表明,发酵麦麸和甘蔗渣对8种选定病原菌的抑菌活性较高,发酵麦麸和甘蔗渣的抑菌活性较低。发酵后的麦麸和甘蔗渣的抗氧化活性分别为16.45%和14.94%,高于未发酵的6.20%和3.97%。发酵麦麸中蛋白质、灰分、油脂和碳水化合物的含量分别为5.34%、7.30%、2.36%和10.6%,甘蔗渣中蛋白质、灰分、油脂和碳水化合物的含量分别为2.45%、1.68%、1.51%和3.25%。甘蔗渣的水分含量为73.1%,高于麦麸的63.88%。
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引用次数: 0
Silver-calcium-borates as better replacement for conventional organic antimicrobials in cosmetic products 硼酸银钙作为化妆品中传统有机抗菌剂的更好替代品
Q2 Chemistry Pub Date : 2022-01-01 DOI: 10.5267/j.ccl.2021.8.003
A. Arunachalam, S. Induja, V. Parthasarathy, P. Raghavan
Microbes generally develop resistance towards organic antibacterial agents like ampicillin, Sulfonamides, methicillin, etc., and progressively new drugs are being invented to replace them. Hence, replacement of organic antibacterial agents with inorganic analogues requires constant research and the present investigation reports alternatives for conventional antimicrobial agents like methylparaben, diazolidinyl urea, etc., in the cosmetic products with silver incorporated calcium borates. The chemically synthesized silver-calcium borates have been analyzed for phase purity using powder XRD analysis, nature of bonding using FTIR vibrations, and morphology using SEM. The antibacterial and antifungal studies were carried out for the novel inorganic silver-calcium borates incorporated cosmetic products. The products were also subjected to thermal & photostability studies and found to be comparable with that of commercially available products. A minimum quantity of 3 ppm of silver-calcium borate concentration was required to bring about nearly 100% bacterial reduction in the cosmetic products.
微生物通常会对氨苄西林、磺胺类药物、甲氧西林等有机抗菌剂产生耐药性,并逐渐发明新的药物来取代它们。因此,用无机类似物替代有机抗菌剂需要不断的研究,目前的调查报告了用含银硼酸钙替代化妆品中的传统抗菌剂,如对羟基苯甲酸甲酯、二唑烷酰脲等。用粉末XRD分析了合成的硼酸银钙盐的相纯度,用FTIR振动分析了键合性质,用SEM分析了形貌。对新型无机硼酸银钙化妆品进行了抗菌和抗真菌研究。这些产品还进行了热稳定性和光稳定性研究,发现与市售产品相当。最低3 ppm的硼酸银钙浓度才能使化妆品中的细菌减少近100%。
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引用次数: 1
Synthesis of 3-(2-(subsituted-(trifluoromethyl)phenylamino)acetyl)-2H-chromen-2-one derivatives as new anticancer agents 3-(2-(取代-(三氟甲基)苯胺)乙酰基)- 2h -2- 1衍生物的合成
Q2 Chemistry Pub Date : 2022-01-01 DOI: 10.5267/j.ccl.2021.8.004
Anees Pangal, Yusufi Mujahid, Bajarang Desai, J. Shaikh, K. Ahmed
Under solvent free conditions and in presence of a base 3-(2-(subsituted-(trifluoromethyl)phenylamino)acetyl)-2H-chromen-2-one derivatives were synthesized by grinding technique. Structural investigations were carried out with IR studies, HRMS, 1HNMR and 13CNMR. The compounds were checked for their in vitro anticancer activities against three different human cancer cell lines viz human breast cancer cell line (MCF-7), human cervical cancer cell line (HeLa) and human oral squamous cell carcinoma (SCC-40) using SRB method. All the title compounds showed low toxicity towards non-malignant PBMC cells indicating their tumour selectivity. The compounds exhibited good in vitro anti-proliferative potency at lower concentrations against HeLa and MCF-7 cell lines and remain moderately active against SCC-40.
在无溶剂条件下,在碱的存在下,用研磨法合成了3-(2-(取代-(三氟甲基)苯胺)乙酰基)- 2h -2- 1 -铬衍生物。结构研究采用IR研究、HRMS、1HNMR和13CNMR进行。采用SRB法对3种不同的人乳腺癌细胞系(MCF-7)、人宫颈癌细胞系(HeLa)和人口腔鳞状细胞癌(SCC-40)进行体外抑癌活性检测。所有标题化合物对非恶性PBMC细胞均显示低毒性,表明其具有肿瘤选择性。这些化合物在较低浓度下对HeLa和MCF-7细胞系具有良好的体外抗增殖能力,对SCC-40保持中等活性。
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引用次数: 1
期刊
Current Chemistry Letters
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