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Free energy calculations reveal the interaction and stability of ligands in the vicinity of B-DNA dodecamer 自由能计算揭示了B-DNA十二聚体附近配体的相互作用和稳定性
IF 1.5 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-04-25 DOI: 10.3233/mgc-230031
Anwesh Pandey, Anupriya Adhikari
The double stranded Deoxyribonucleic acid (DNA) is stated as one of the idyllic targets for cancer and other various diseases. The in-depth investigation of DNA-drug interaction plays a crucial role for the recognition of drug mechanism action as well as in advance scheming of more proficient drugs with minor aftermath. Imidazoles and molecules possessing them are well known for their antimicrobial action and also possess different therapeutic properties. With the intention to improve a computational protocol towards the development of novel improvised antimicrobial agent, di-cationic molecules. Primarily, four diarylfuran derivatives having varied substituted groups have been proposed, analysed and compared for antimicrobial potential by studying their binding strength and steady complex formation with DNA. Molecular docking analysis was used to forecast the binding mode involved for DNA-drug complex and molecular dynamics was employed for studying the kinetics of interaction. The docking investigation revealed AT rich region binding for all the proposed ligands which is the preferred location for DNA minor groove binders establishing Mol-1 and Mol-3 as lead molecules. The stability of drug-DNA complexes was inferred from an analysis of the data from Molecular dynamics (MD) analysis, which showed that ligands remained coupled to the preferred binding locations of DNA without experiencing any significant changes in the minor groove.
双链脱氧核糖核酸(DNA)被认为是治疗癌症和其他各种疾病的理想靶点之一。深入研究dna -药物相互作用,对于认识药物的作用机制,提前规划出更熟练、后果更小的药物具有至关重要的作用。咪唑和含有它们的分子以其抗菌作用而闻名,并且还具有不同的治疗特性。目的是改进一种用于开发新型临时抗菌剂的计算方案,双阳离子分子。首先,通过研究四种具有不同取代基的二芳基呋喃衍生物的结合强度和与DNA的稳定络合物形成,对它们的抗菌潜力进行了分析和比较。采用分子对接分析预测dna -药物复合物的结合模式,采用分子动力学研究相互作用动力学。对接研究发现,所有被提出的配体都具有丰富的AT区结合,这是DNA小凹槽结合物建立Mol-1和Mol-3作为铅分子的首选位置。从分子动力学(MD)分析数据推断药物-DNA复合物的稳定性,这表明配体仍然偶联到DNA的首选结合位置,而在次要凹槽中没有任何显着变化。
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引用次数: 0
Synthesis and bio-activity of complex azo compounds: A review on formazans and its complexes 偶氮络合物的合成及其生物活性:甲酸甲酯及其络合物的研究进展
IF 1.5 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-04-20 DOI: 10.3233/mgc-230014
Neetu Singh, H. S. Sohal, M. Verma, R. Sharma, Manvinder Kaur
Formazans are well-known complexing agents and form highly stable complexes with verity of metals that are useful for number of pharmaceutical applications. The activity profile of formazans and their complexes are huge that include antibacterial, antifungal, antioxidant, anti-fertility, anti-tubercular, antiviral, anti-inflammatory, anticancer, anti-HIV, and anti-proliferative are among the biological activities covered by the formazans. The structures, synthesis, reactions, and spectral properties of formazans have been studied to highlight their potential applications in a variety of bioactive phenomena and analytical applications. The biological potential of the compounds will be greatly enhanced when substitution is carried out at R and R2. We observed that electron withdrawing groups at para position (if R, R1 & R2 = phenyl ring) are the best substitutions to achieve potent pharmacological activities.
Formazans是一种著名的络合剂,与多种金属形成高度稳定的配合物,在许多药物应用中都很有用。formazans及其复合物具有广泛的生物活性,包括抗菌、抗真菌、抗氧化、抗生育、抗结核、抗病毒、抗炎、抗癌、抗艾滋病毒和抗增殖等。本文对甲酸甲酯的结构、合成、反应和光谱性质进行了研究,以突出其在各种生物活性现象和分析应用中的潜在应用。当在R和R2处进行取代时,化合物的生物潜力将大大增强。我们观察到对位上的吸电子基团(如果R, R1和R2 =苯环)是获得有效药理活性的最佳取代。
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引用次数: 0
Application of solid-phase microextraction/gas chromatography method for extraction, identification, and comparison of polycyclic aromatic hydrocarbons from industrial and traditional edible oils 固相微萃取/气相色谱法在工业和传统食用油中多环芳烃的提取、鉴定和比较中的应用
IF 1.5 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-04-05 DOI: 10.3233/mgc-220139
Isa Fathollahy, Babak Baglari, S. Pirsa
Polycyclic aromatic hydrocarbons (PAHs) are a large group of cyclic aromatic hydrocarbons that have been listed as hazardous substances by the US Environmental Protection Agency and the World Health Organization. Edible oils are one of the important food sources of PAHs, which are created during the processes of drying oil seeds or refining edible oils. The aim of this research was to evaluate PAHs (Naphthalene, Fluorene, Phenanthrene, Anthracene, Fluoranthene, Pyrene, Benzo[a]pyrene, and Benz[a]anthracene) in industrially produced edible oils (sunflower, corn, canola, olive and sesame) and traditional oils (press) (yellow animal oil, olive, sesame and sunflower oil) in Iran, and these samples were randomly prepared, sampled and analyzed from the stores of West Azarbaijan province (Urmia, Iran). PAHs were extracted from oily samples by solid phase microextraction method and analyzed by Gas Chromatography-FID. The highest concentration of PAHs (μg/L) were related to different oils as the follow: naphthalene (4.61 in animal yellow oil), Fluorene (0.75 in canola), Phenanthrene (0.21 in canola), Anthracene (0.01 in animal yellow oil), Fluoranthene (2.53 in canola), pyrene (2.67 in canola), Benz[a]anthracene (0.44 in corn) and Benzo[a]pyrene (0.45 in canola). The concentration of Benzo[a]pyrene was compared with the European Union (EU) limit value (μ>2) using one-sample t-test. In industrial canola oil, with an average concentration of 2.593μg/kg, Benzo[a]pyrene was higher than the European Union standard of 2μg/kg. Some of the studied aromatic hydrocarbons could not be detected in some oils.
多环芳烃(PAHs)是一大类环芳烃,已被美国环境保护署和世界卫生组织列为有害物质。食用油是多环芳烃的重要食物来源之一,多环芳烃是在油籽干燥或食用油精制过程中产生的。本研究的目的是评价伊朗工业生产的食用油(向日葵、玉米、菜籽油、橄榄和芝麻)和传统油(压榨)(黄动物油、橄榄油、芝麻和葵花籽油)中多环芳烃(萘、芴、菲、蒽、氟蒽、芘、苯并[a]芘和苯并[a]蒽)的含量,并从伊朗乌尔米亚西部阿扎尔贝扬省(Urmia)的商店随机制备、取样和分析这些样品。采用固相微萃取法提取油样中的多环芳烃,并用气相色谱- fid分析。多环芳烃(PAHs)浓度最高的油类依次为萘(动物黄油4.61 μg/L)、芴(菜籽油0.75 μg/L)、菲(菜籽油0.21 μg/L)、蒽(动物黄油0.01 μg/L)、氟蒽(菜籽油2.53 μg/L)、芘(菜籽油2.67 μg/L)、苯并[a]蒽(玉米0.44 μg/L)、苯并[a]芘(菜籽油0.45 μg/L)。采用单样本t检验将苯并[a]芘浓度与欧盟(EU)限量值(μ>2)进行比较。工业菜籽油中苯并[a]芘的平均浓度为2.593μg/kg,高于欧盟标准2μg/kg。所研究的一些芳烃在某些油中无法检测到。
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引用次数: 0
Photocatalytic turnover number & turnover frequency of 4-HNB under solar light by ‘1’ photocatalyst with & without reducer 有还原剂和不带还原剂的“1”光催化剂在太阳光下对4-HNB的光催化转化率和转化率频率
IF 1.5 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-03-10 DOI: 10.3233/mgc-220138
Satyam Singh, R. Yadav, P. Pande, T. W. Kim, Ashutosh Kumar Singh, Chandani Singh, Jin‐Ook Baeg
 4-hydroxynitrobenzene (4-HNB) is a highly effective industrial pollutant that causes adverse effects to human beings. In this regard, detoxification of noxious water is utmost indispensable. Highly efficient metal-free photocatalytic degradation and reduction of 4-HNB with and without reducing agent still challenge. Additionally, for this role, largely expensive reagents that can create inauspicious impacts on the environment are utilized. Herein, we developed a ‘1’ photocatalyst that has the excellent ability for the H2O2-mediated degradation and reductant-free reduction of 4-HNB. The ‘1’ photocatalyst has an excellent turnover number (TON) 0.644×1020 molecules and turnover frequency (TOF) 0.0035×1020 molecules /min.
4-羟基硝基苯(4-HNB)是一种对人体有害的高效工业污染物。在这方面,有毒水的解毒是必不可少的。有还原剂和无还原剂的高效无金属光催化降解和还原4-HNB仍是一个挑战。此外,对于这个角色,大部分昂贵的试剂会对环境产生不利影响。在此,我们开发了一种' 1 '光催化剂,具有优异的h2o2介导降解和无还原剂还原4-HNB的能力。“1”光催化剂具有优异的周转数(TON) 0.644×1020分子和周转频率(TOF) 0.0035×1020分子/min。
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引用次数: 0
Strain tunability of the properties of Fe- doped lithium niobate for optoelectronic applications: Theoretical insights 光电应用中掺铁铌酸锂性质的应变可调性:理论见解
IF 1.5 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-03-07 DOI: 10.3233/mgc-220062
Ashish Raturi, P. Mittal, S. Choudhary
This work elucidates the impact of strain on the optical and electronic properties of Fe-doped lithium niobate using density functional theory. The Fe-doped lithium niobate is applied with the tensile and compressive strain (10% and 20%) and optical properties are analyzed. Lithium niobate, a large bandgap material (bandgap 3.56 eV), has absorption limited to the UV region of the optical spectrum only. For the Fe-doped lithium niobate, the bandgap is 1.38 eV, with low absorption in the visible region. The computed results show that the tensile and compressive strains have significantly narrowed down the bandgap of Fe-doped lithium niobate in compression to the unstrained structures. The decrease in the bandgap is largest for the tensile strain of 20% among all the applied strains. Further, visible light absorption is also improved due to the application of strain. The improvement in visible light absorption is highest for the tensile strain of 20% with absorption completely shifted in the desired visible region. The improved visible absorption due to the applied strain makes Fe-doped lithium niobate a potential candidate for optoelectronics and solar applications.
本文利用密度泛函理论阐明了应变对掺铁铌酸锂的光学和电子特性的影响。对掺铁铌酸锂施加10%和20%的拉伸和压缩应变,并分析其光学性能。铌酸锂是一种大带隙材料(带隙3.56 eV),其吸收仅限于光谱的紫外区。掺铁铌酸锂的带隙为1.38 eV,在可见光区吸收较低。计算结果表明,在拉伸应变和压缩应变的作用下,掺铁铌酸锂压缩到非应变结构时的带隙明显缩小。在所有施加的应变中,当拉伸应变为20%时,带隙减小幅度最大。此外,由于应变的应用,可见光吸收也得到了改善。当拉伸应变为20%时,可见光吸收的改善最大,吸收完全转移到所需的可见光区域。由于施加应变而改善的可见光吸收使掺铁铌酸锂成为光电子和太阳能应用的潜在候选者。
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引用次数: 0
Silylation of thymol extracted from Thymus migricus essential oil, improvement of lipophilicity properties, and investigation of its pharmacological properties 麝香精油中百里酚的硅基化、亲脂性的改善及其药理学性质的研究
IF 1.5 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-02-24 DOI: 10.3233/mgc-230005
E. Rezaii, Leila Nazmi Miardan, M. Mahkam, M. Rezaii
Thymus species are well known as medicinal plants because of their biological and pharmacological properties. Thymus migricus Klokov & Desj. -Shos belongs to Lamiaceae. Young branches of this plant produce an essential oil that is abundant in potent and volatile compounds that have a variety of therapeutic uses. In this study, the natural composition of thymol in this plant’s essential oil was first detected with HPLC and Mass, and then the essential oil was extracted. The increase in the lipophilicity of the synthesized silylated derivatives was then examined by HPLC after numerous silylated derivatives of this phenolic compound were synthesized using various silylation reagents. These derivatives were then analyzed by FT-IR and 1HNMR analysis. The antibacterial activity of thymol with its silylated derivatives against gram-negative and gram-positive bacteria was next tested by diffusion method, after which the antioxidant activity of thymol with its silylated derivatives was assessed by two DPPH and FRAP methods.
胸腺属植物因其生物学和药理特性而被公认为药用植物。Thymus migricus Klokov & Desj-Shos属Lamiaceae。这种植物的幼枝产生一种精油,这种精油富含强效和挥发性化合物,具有多种治疗用途。本研究首先采用高效液相色谱法和质谱法检测该植物挥发油中百里酚的天然成分,然后对其进行提取。用不同的硅基化试剂合成了该酚类化合物的大量硅基化衍生物后,用HPLC检测了所合成的硅基化衍生物的亲脂性。然后用FT-IR和1HNMR分析分析这些衍生物。采用扩散法测定百里香酚及其硅基化衍生物对革兰氏阴性菌和革兰氏阳性菌的抑菌活性,采用DPPH法和FRAP法测定百里香酚及其硅基化衍生物的抗氧化活性。
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引用次数: 0
Investigation of the effect of dye sensitized solar cell efficiency of donor and anchor groups in phthalocyanine compounds 酞菁化合物中给基和锚基对染料敏化太阳能电池效率影响的研究
IF 1.5 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-02-14 DOI: 10.3233/mgc-220129
B. Karadoğan, I. Erden
 In order to obtain higher power conversion performance in dye-sensitized solar cells, phthalocyanine compounds (ZnPc-1 and ZnPc-2) containing electron donor methoxy groups and aldehyde groups as anchors were synthesized in this study. The photovoltaic and electrochemical properties of these compounds were studied and their applicability as photosensitizers in DSSCs was investigated. The photovoltaic cell efficiencies (PCE) of the devices were in the range of 0.43–0.76 % under simulated AM 1.5 solar irradiation of 100 mW/cm2. Considering the photovoltaic performance of the produced DSSC devices, the anchor group and the chelate effect, it was observed that the efficiency increased, respectively, ZnPc-1 <  ZnPc-2. The highest PCE value of 0.76 % was obtained with asymmetric ZnPc-2 based DSSC under. It has been explained that methoxy groups are electron donors and contribute to intramolecular electron mobility and that better electron transfer with single aldehyde anchor increases cell efficiency. In addition, the increase in the number of methoxy groups with known donor properties on the molecule also contributed to the increase in cell efficiency by increasing electron transfer. All compounds synthesized were characterized using FTIR, UV-vis and MS spectroscopic data.
为了在染料敏化太阳能电池中获得更高的功率转换性能,本研究合成了以电子供体甲氧基和醛基为锚点的酞菁化合物(ZnPc-1和ZnPc-2)。研究了这些化合物的光伏和电化学性能,并探讨了它们作为DSSCs光敏剂的适用性。在模拟100mw /cm2的AM - 1.5太阳辐照下,器件的光伏电池效率(PCE)在0.43 - 0.76%之间。结合所制备的DSSC器件的光伏性能、锚基团和螯合效应,可以观察到效率的提高,分别为ZnPc-1 < ZnPc-2。不对称ZnPc-2基DSSC的PCE值最高,为0.76%。解释了甲氧基是电子供体,有助于分子内电子的迁移,单醛锚定的电子转移更好,提高了细胞效率。此外,分子上已知供体性质的甲氧基数量的增加也有助于通过增加电子转移来提高细胞效率。所有合成的化合物都用FTIR、UV-vis和MS进行了表征。
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引用次数: 0
Green synthesis of 2,4-dinitro-substituted bischalcones using bifunctional magnetic nanocatalyst 利用双功能磁性纳米催化剂绿色合成2,4-二硝基取代双查尔酮
IF 1.5 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-02-14 DOI: 10.3233/mgc-220085
A. Doroudi, Raziye Saeidi Rashk Oliaei, L. Khorsandi, M. T. Tahmasebi Birgani, Amanollah Zarei Ahmady
Flavonoids have many biological properties, such as anticancer activity. Chalcones, one of their subunits, attribute their biological activity to their enone part. The presence of dinitrophenyl group in bischalcone because of its radiosensitivity property is important. Radiosensitivity property reduces radiation time in cancer patients and reduces damage to their healthy tissues. In this regard, 2,4-dinitrophenyl bischalcones were synthesized. The presence of 2,4-dinitrobenzaldehyde as a fixed component in synthesis pathway, leads to a reduction in yield of synthesis by common catalysts. Therefore, in this study, for bis-chalone synthesis, we used Graphene Oxide/Fe3O4/L-Proline nanocomposite as a green recoverable bifunctional organocatalyst. This catalyst was recovered simply by applying an external magnet and reused for eight runs. In this research, chalcones and asymmetric bis-chalcones have been synthesized with diverse substitutes in high yields (78–97%). Also, short reaction times (10–82 min), and simple experimental procedures with easy work-up are advantages of the introduced procedure. The synthesized compounds were characterized by melting point and analytical techniques. The chemical structures of synthesized compounds were confirmed by means of IR, 1HNMR, and 13CNMR.
黄酮类化合物具有许多生物学特性,如抗癌活性。查尔酮是其亚基之一,其生物活性归因于其烯酮部分。双查尔酮中二硝基苯基的存在对其放射敏感性具有重要意义。放射敏感性减少了癌症患者的辐射时间,减少了对其健康组织的损害。在此基础上合成了2,4-二硝基苯双查尔酮。2,4-二硝基苯甲醛作为固定组分存在于合成途径中,导致普通催化剂合成产率降低。因此,在本研究中,我们使用氧化石墨烯/Fe3O4/ l -脯氨酸纳米复合材料作为绿色可回收双功能有机催化剂来合成双氯酮。该催化剂仅通过施加外部磁铁即可回收,并重复使用了8次。本研究以不同的取代物合成了查尔酮和不对称双查尔酮,收率高达78-97%。此外,该方法的优点是反应时间短(10-82分钟),实验程序简单,易于操作。用熔点和分析技术对合成的化合物进行了表征。合成化合物的化学结构通过IR、1HNMR和13CNMR进行了确证。
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引用次数: 0
Formulation optimization of pH-sensitive liposomes based drug delivery of Carboplatin and anti-proliferative evaluation against A549 (human lung carcinoma) cell lines 基于ph敏感脂质体的卡铂给药配方优化及对A549(人肺癌)细胞系的抗增殖评价
IF 1.5 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-02-09 DOI: 10.3233/mgc-220078
Preeti Aneja, Prabha Negi, Shivali Aneja, Suyog Rajendra Garad, Sunil Kumar
The developments of pH–sensitive liposomes which are stable at physiological pH i.e. (6.8–7.4) have not explored much up until now. These lipid vesicles will go through destabilization and attain fusogenic properties in acidic conditions leading to liberation of aqueous contents. Carboplatin, included in the family of alkylating agent was found to exhibit adverse effects like myelo suppression, ion thrombocytopenia and leucopenia. Therefore, in order to circumvent these effects, carboplatin pH-sensitive liposomes for specific delivery is the ideal criteria and it poses a great challenge since the water-soluble drugs exhibited very low entrapment efficiency. The essential portion of study was evaluated using the Design Expert software 8. The pH-sensitive liposomes were optimized using Central composite design and one factor Response surface model design method and were prepared by film hydration method. Two formulation variables like drug: lipid ratio (X1) and volume of hydration media (X2) used to vary at three different levels and the other three variables viz. temperature, speed of rotation and vacuum applied were kept constant. The Response surface and contour plots were figured to elicit the effects of interaction of variables on the overall entrapment efficiency. pH-sensitive liposomes of carboplatin have been regarded as a promising delivery systematic approach in order to target tumor tissue as evaluated by the pre-clinical studies in both in vitro and ex-vivo conditions.
在生理pH值(6.8-7.4)稳定的pH敏感脂质体的研究进展至今尚未见进展。这些脂质囊泡将在酸性条件下经历不稳定并获得促聚变特性,从而导致水内容物的释放。卡铂属于烷基化剂家族,研究发现其不良反应包括骨髓抑制、离子性血小板减少和白细胞减少。因此,为了规避这些影响,卡铂ph敏感脂质体是用于特异性递送的理想标准,但由于水溶性药物的包封效率非常低,因此它提出了很大的挑战。使用Design Expert软件对研究的重要部分进行了评估。采用中心复合设计和单因素响应面模型设计对ph敏感脂质体进行优化,并采用膜水化法制备脂质体。药物脂质比(X1)和水化介质体积(X2)这两个配方变量在三个不同的水平上变化,其他三个变量温度、旋转速度和真空度保持不变。绘制响应面和等高线图,揭示各变量交互作用对整体捕获效率的影响。通过体外和离体的临床前研究,卡铂的ph敏感性脂质体已被认为是一种有前途的靶向肿瘤组织的系统递送方法。
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引用次数: 0
Determination of comprehension levels of prospective chemistry teachers related to covalent bonding by using concept cartoons strategy 运用概念卡通策略测定准化学教师对共价键的理解水平
IF 1.5 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-01-28 DOI: 10.3233/mgc-220140
Şenol Şen, Senar Temel, Ö. Özcan
This study aims to identify prospective chemistry teachers’ difficulties in comprehension of the subject of polar and nonpolar covalent bonding. In addition to that, attempts were also made to determine how they interpreted the nature of force in covalent bonding. The study was conducted in a qualitative research method. Three different concept cartoons were used for data collection. 15 prospective chemistry teachers were included in the study. All of the participants were chosen through a purposeful sampling method. The data collected were put to content analysis, consistent with the nature of qualitative research studies. Following the analyses, the prospective chemistry teachers’ levels of comprehension of the subject were revealed and the issue was discussed.
本研究旨在找出未来化学教师在理解极性和非极性共价键主题时的困难。除此之外,人们还试图确定它们是如何解释共价键中力的本质的。本研究采用定性研究方法进行。数据收集使用了三种不同的概念漫画。15名未来的化学教师被纳入研究。所有的参与者都是通过有目的的抽样方法选择的。收集到的数据进行内容分析,符合定性研究的性质。在分析的基础上,揭示了未来化学教师对学科的理解水平,并对问题进行了讨论。
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引用次数: 0
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Main Group Chemistry
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