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Spectroscopic (FT-IR and UV-Vis), electronic and docking studies on the red clover isoflavone irilone as a progesterone receptor (PR) effect supporter in endometrial and ovarian cancer cell lines 红三叶草异黄酮伊ilone在子宫内膜和卵巢癌细胞系中作为孕激素受体(PR)效应支持者的光谱(FT-IR和UV-Vis)、电子和对接研究
Pub Date : 2019-05-01 DOI: 10.26655/JMCHEMSCI.2019.4.8
M. Nabati, Hamideh Sabahnoo
The main aim of the present work is theoretical studies and docking analysis on the novel small molecule irilone as a progesterone receptor (PR) effect supporter in endometrial and ovarian cancer cell lines. The quantum mechanical computations are done using B3LYP/6-31+G(d,p) level of theory on the molecule under study at room temperature. The theoretical calculations showed that irilone is a stable small molecule with high electrophilicity property. The density of states (DOS) graph indicated that the virtual orbitals of the said compound have more density than the occupied orbitals. These studied indicated that the title compound can make a complex with progesterone receptor (PR) using steric and hydrogen bond (HB) interactions. The docking analysis showed that the receptor (PR-B isoform) residues Pro-696, Gln-725, Met-759, Arg-766, Glu-695, Asp-697, Leu-758, Lys-822, Ile-699, Val-698 and Trp-755 play main role in receptor-ligand complex formation.
本研究的主要目的是对新型小分子伊立龙在子宫内膜和卵巢癌细胞系中作为孕激素受体(PR)效应支持者进行理论研究和对接分析。量子力学计算采用B3LYP/6-31+G(d,p)理论水平对研究分子在室温下进行。理论计算表明,伊立龙是一种稳定的小分子,具有较高的亲电性。态密度(DOS)图表明,该化合物的虚轨道比已占轨道密度大。这些研究表明,标题化合物可以通过空间和氢键相互作用与孕酮受体(PR)形成配合物。对接分析表明,受体(PR-B异构体)残基Pro-696、Gln-725、Met-759、Arg-766、Glu-695、Asp-697、Leu-758、Lys-822、Ile-699、Val-698和Trp-755在受体-配体复合物的形成中起主要作用。
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引用次数: 4
Trauma-induced Apoptosis of Endothelial Cells 创伤诱导的内皮细胞凋亡
Pub Date : 2019-05-01 DOI: 10.26655/JMCHEMSCI.2019.4.4
A. Saraçoğlu, Ş. Tetik
Trauma is a common cause of death in developed countries leading trauma related coagulopathy. In recent years, ‘new type endothelium development’ caused by trauma-induced hemorrhagic shock, have been widely understood and researchers try to figure out the effect of endothelial apoptosis on this process. New modulation of immune response may result in undesired apoptosis and give rise to programmed cell death. In experimental models, apoptosis has been shown in liver, kidney, heart and brain after the damage of ischemia/reperfusion (I/R) during trauma. Apoptosis may be an important factor for the development of serious hemorrhagic shock during trauma. In this review we aimed to reveal the possible relationship between trauma and apoptosis.
在发达国家,创伤是导致创伤相关凝血病的常见死因。近年来,外伤性失血性休克引起的“新型内皮细胞发育”已被广泛认识,研究人员试图弄清楚内皮细胞凋亡在这一过程中的作用。新的免疫反应调节可能导致不希望的细胞凋亡,并引起程序性细胞死亡。在实验模型中,肝脏、肾脏、心脏和大脑在创伤缺血再灌注(I/R)损伤后均出现细胞凋亡。细胞凋亡可能是创伤后严重失血性休克发生的重要因素。在这篇综述中,我们旨在揭示创伤和细胞凋亡之间可能的关系。
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引用次数: 2
Swelling Kinetics of Poly(N-Isopropylacrylamide)-Based Hydrogel and its Application as Anti-Diabetic Drugs Delivery System 聚n -异丙基丙烯酰胺水凝胶的溶胀动力学及其在抗糖尿病药物传递系统中的应用
Pub Date : 2019-04-01 DOI: 10.26655/JMCHEMSCI.2019.8.6
Danjatau W. Dogo, H. Louis, Nkafamiya I. Iliya, Akakuru U. Ozioma, Adeleye T. Aderemi, Barminas Stware
The swelling kinetics of charantin from poly (N-isopropyl acrylamide), PNIPAM–based hydrogel, is accomplished through direct weighing, before soaking the gel in fluid/drug solution at controlled temperatures inside a temperature-controlled water bath. The investigation was carried out for application as anti-diabetic drug delivery system. Charantin was extracted from bitter melon fruit and leaf under a controlled pH of 4.5. The preparation of PNIPAM was done by varying the acrylamide between (3-12)% and show increase in the lower critical solution temperature (LCST) from 32- 43℃ which indicates a direct relationship in distilled water. The effect of changing solution from distilled water, insulin, and charantin solution, shows that the higher the polarity of the solution, the lower the LCST of the hydrogel. Charantin loaded on hydrogels N1, N2, N3, and N4 were found to be (42.51, 44.57, 43.55 and 44.61)μg/mL, respectively, when soaked in charantin solution of 52.61 μg/mL. Characterization of the hydrogels using Fourier transformed infrared (FTIR) spectroscopy shows that there is physical interaction between the hydrogel matrix and the charantin molecules. The diffusivity of the hydrogels ranged from 1.48 x 10-10 to 5.08 x 10-8 M2/s and their release exponents were ≥ 0.5 indicative of non-Fickian difusional release.
聚n -异丙基丙烯酰胺(pnipam)水凝胶中的charantin溶胀动力学是通过直接称重完成的,然后将凝胶在温控水浴箱内的受控温度下浸泡在流体/药物溶液中。对其作为抗糖尿病药物传递系统的应用进行了研究。在控制pH为4.5的条件下,从苦瓜果实和叶片中提取夏兰汀。通过改变丙烯酰胺在(3-12)%之间的含量来制备PNIPAM,结果表明,在蒸馏水中,低临界溶液温度(LCST)从32- 43℃升高,这表明了直接关系。从蒸馏水、胰岛素和charantin溶液中改变溶液的效果可以看出,溶液的极性越高,水凝胶的LCST越低。在浓度为52.61 μg/mL的Charantin溶液中,水凝胶N1、N2、N3和N4对Charantin的吸附量分别为(42.51、44.57、43.55和44.61)μg/mL。利用傅里叶变换红外光谱(FTIR)对水凝胶进行表征,表明水凝胶基质与charantin分子之间存在物理相互作用。水凝胶的扩散系数为1.48 × 10-10 ~ 5.08 × 10-8 M2/s,释放指数≥0.5,为非菲克扩散释放。
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引用次数: 2
Equilibrium and thermodynamic studies of Pb(II), Zn(II), Cu(II) and Cd(II) adsorption onto mesembryanthemum activated carbon 介胚活性炭吸附Pb(II)、Zn(II)、Cu(II)和Cd(II)的平衡和热力学研究
Pub Date : 2019-03-22 DOI: 10.26655/JMCHEMSCI.2020.1.1
A. Alkherraz, Aisha Khalifa Ali, K. Elsherif
Adsorption of Pb(II), Zn(II), Cu(II), and Cd(II) ions onto Mesembryanthemum activated carbon in a batch experimentby taking the consideration of adsorbent particle size, initial concentration, temperature, and pH was studied. Langmuir and Freundlich isotherm models were tested to fit the equilibrium data. Freundlich isotherm model gave a better fit to our experimental data than the Langmuir model. The adsorption capacity values were 66.67, 52.63, 45.45, and 40.00 mg/g for Pb(II), Zn(II), Cu(II), and Cd(II), respectively. The ideal pH for all metal ions adsorption was at pH 5. The obtained thermodynamic parameters suggested that the adsorption process was physical, spontaneous (ΔGo 0).
在考虑吸附剂粒径、初始浓度、温度、pH等因素的条件下,对Mesembryanthemum活性炭吸附Pb(II)、Zn(II)、Cu(II)、Cd(II)离子进行了批量实验研究。用Langmuir和Freundlich等温线模型拟合平衡数据。Freundlich等温线模型比Langmuir模型更适合我们的实验数据。对Pb(II)、Zn(II)、Cu(II)和Cd(II)的吸附量分别为66.67、52.63、45.45和40.00 mg/g。吸附所有金属离子的理想pH为pH 5。所得热力学参数表明吸附过程是物理自发的(ΔGo 0)。
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引用次数: 17
Curcumin and Curcumin-based derivatives as anti-cancer agents: Recent Nano-Synthetic Methodologies and Anti-cancer Therapeutic Mechanisms 姜黄素及其衍生物作为抗癌药物:纳米合成方法和抗癌治疗机制的最新进展
Pub Date : 2019-03-01 DOI: 10.26655/JMCHEMSCI.2019.3.5
H. Louis, Grace Kwata Fidelis, T. T. Fidelis, S. Onoshe
Curcumin which is an active component of tumeric, derived from the dried rhizome of curcuma longa plant has been known for its medicinal values in wound healing, treatment of inflammatory disease, urinary tract infections, biliary disease, and liver ailments. This medicinal property has been recently exploited in cancer prevention and therapy since extensive studies have revealed the mechanisms of action of curcumin as an anti-cancer agent, in which transcription factors, anti-apoptotic proteins, growth factor receptors and multi-drug resistance proteins are involved. In order to improve the medicinal value of curcumin in cancer prevention and therapy, novel nanoformulations of curcumin have been synthesized, ranging from nanoparticles, nanolipids, chitosan, and nanofibers. Here, the recent method of curcumin synthesis using nanotechnology and the mechanisms by which they exert their anti-cancer effects will be reviewed.
姜黄素是姜黄的一种活性成分,从姜黄植物的干根茎中提取,以其在伤口愈合、治疗炎症性疾病、尿路感染、胆道疾病和肝脏疾病方面的药用价值而闻名。大量研究揭示了姜黄素作为抗癌药物的作用机制,其作用机制涉及转录因子、抗凋亡蛋白、生长因子受体和多药耐药蛋白等。为了提高姜黄素在预防和治疗癌症方面的药用价值,人们合成了新的姜黄素纳米制剂,包括纳米颗粒、纳米脂、壳聚糖和纳米纤维。本文就近年来利用纳米技术合成姜黄素的方法及其抗癌作用机制进行综述。
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引用次数: 5
Solvation Parameters for The Interaction of HgCl2 with Valporic Acid (VaA) in KNO3 Using Silver Working Electrode (Cyclic Voltammetry) 银工作电极(循环伏安法)研究HgCl2与Valporic Acid (VaA)在KNO3中相互作用的溶剂化参数
Pub Date : 2019-03-01 DOI: 10.26655/JMCHEMSCI.2019.3.1
E. Gomaa, M. Diab, Adel Z. El Sonbati, Hamed M Abuo Elnader, Gannat S. Abd Elraoof
Redox reaction mechanism in absence and presence of Valporic Acid (VaA) was Studied in cyclic voltammetry, we used a new silver electrode made from pure Silver piece jointed to Copper wire and isolated by heat shrink polymer to insure Complete isolation, during measurments. The Silver electrode was polished with Al2O3 in woolen piece, washed and used for the cyclic voltammetric Study. The stability constants and Gibbs free energies of Complex reactions between HgCl2 and Valproic acid (VaA) in 0.01 M KNO3 at 22˚C were evaluated and their results were discussed.
在循环伏安法中研究了Valporic Acid (VaA)不存在和不存在时的氧化还原反应机理。在测量过程中,我们使用了一种由纯银片与铜线连接而成的新型银电极,并通过热缩聚合物隔离,以确保完全隔离。将银电极用Al2O3在羊毛片上抛光,洗涤后用于循环伏安研究。测定了HgCl2与丙戊酸(VaA)在22℃、0.01 M KNO3溶液中络合反应的稳定常数和吉布斯自由能,并对其结果进行了讨论。
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引用次数: 0
Electrochemical Solvation Parameters for The Interaction of CuBr2 With Carbazine 720 (LC) in NaClO4 Using Glassy Carbon working electrode (cyclic voltammetry) 用玻碳工作电极研究CuBr2与卡巴嗪720 (LC)在氯化钠中相互作用的电化学溶剂化参数(循环伏安法)
Pub Date : 2019-03-01 DOI: 10.26655/JMCHEMSCI.2019.3.7
E. A. Gomaa, M. Diab, A. El-Sonbati, Hamed M Abuo Elnader, A. M. Helm
he redox mechanisms were examined for Copper bromide in the absence and presence of (LC) using cyclic voltammetry. The mechanisms of reduction and oxidation were examined  while using new glassy carbon electrode prepared in laboratory from pure carbon piece jointed with copper wire and isolated by heat shrink polymer to avoid contact with solutions. In order to explain the type of the used reaction in electrochemical study, the complexation stability constants and Gibbs free energies of complex formation obtained from the interaction of CuBr2 with (LC) were obtained from the experimental part and their values were discussed. The prepared galssy carbon electrode was polished with Al2O3 andput in a woolen clear piece, washed and used for cyclic voltammetry measurements.
用循环伏安法研究了溴化铜在(LC)存在和不存在情况下的氧化还原机理。采用实验室制备的新型玻碳电极,将纯碳片与铜丝连接,用热缩聚合物隔离,避免与溶液接触,研究了还原氧化机理。为了解释电化学研究中使用的反应类型,从实验部分得到了CuBr2与(LC)相互作用的络合稳定常数和络合物形成的吉布斯自由能,并对它们的取值进行了讨论。将制备好的玻碳电极用Al2O3抛光,置于羊毛透明片中,洗涤后用于循环伏安法测量。
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引用次数: 0
Magnetic Nano Cobalt Ferrite: An efficient recoverable catalyst for synthesis of 2,4,5-trisubstituted imidazoles 磁性纳米钴铁氧体:合成2,4,5-三取代咪唑的高效可回收催化剂
Pub Date : 2019-03-01 DOI: 10.26655/JMCHEMSCI.2019.3.3
Srinivasa Gupta, M. Lakshman
An efficient three-component synthesis of 2,4,5-trisubstituted imidazolesis described by one-pot condensation of aldehydes, diketones and ammonium acetate using CoFe2O4 magnetic nanoparticles as an efficient  and environmentally benign catalyst.The easy recovery of the catalyst and reusability, broad substrate scopes, high yields of products and ethanol as solvent make this protocol practical, environmentally friendly and economically attractive.
利用CoFe2O4磁性纳米颗粒作为高效环保催化剂,通过醛、二酮和乙酸铵的一锅缩合反应高效合成2,4,5-三取代咪唑。催化剂的易于回收和可重复使用,广泛的底物范围,产品的高收率和乙醇作为溶剂,使该协议实用,环保和经济上有吸引力。
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引用次数: 7
Validation of Sigma I Receptor Occupancy with Antipsychotic Ligands: A Molecular Perspective 抗精神病配体对Sigma I受体占用的验证:分子视角
Pub Date : 2019-03-01 DOI: 10.26655/JMCHEMSCI.2019.3.2
N. LathaL, Gyananath Garimella, Anjaneyalu Kasa, Z. Pudukulathan
Sigma-1 receptors are unique and distinct class of receptors widely expressed in the central nervous system with involvement in regulation of various neutransmitters and are often over expressed in tumor cell lines of various tissues, such as melanoma, breast cancer, small lung carcinoma and prostate cancer. Accordingly, sigma ligands display anticancer activity in- vivo and in-vitro. In the present study, an attempt has been made to validate sigma-1receptor and study its antipsychotic ligand interactions in a molecular perspective. C6 cells (rat glioma)  grown in monolayers were exposed to haloperidol (sigma-1 antagonist) and other anti-psychotic ligands and their relative cytotoxicity was determined by MTT assay to be 42.79 %, 18.96 %, 24.95 and 22.72% for haloperidol, ligand 1, ligand 2 and ligand 3 respectively. Occupancy of sigma receptors with ligands through DNA laddering studies reveal the antipsychotic ligands modulate psychosis via sigma-1receptor.
Sigma-1受体是一类独特的受体,广泛表达于中枢神经系统,参与各种神经递质的调节,在各种组织的肿瘤细胞系中经常过表达,如黑色素瘤、乳腺癌、小肺癌和前列腺癌。因此,sigma配体在体内和体外都显示出抗癌活性。在本研究中,我们试图从分子角度验证sigma-1受体并研究其抗精神病配体的相互作用。将单层生长的C6细胞(大鼠胶质瘤)暴露于氟哌啶醇(sigma-1拮抗剂)和其他抗精神病配体中,MTT法测定氟哌啶醇、配体1、配体2和配体3的相对细胞毒性分别为42.79%、18.96%、24.95%和22.72%。通过DNA阶梯研究发现,抗精神病配体通过sigma-1受体调节精神病。
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引用次数: 2
Fe3O4 magnetic nanoparticles (Fe3O4 MNPs): A magnetically reusable catalyst for synthesis of Benzimidazole compounds Fe3O4磁性纳米颗粒(Fe3O4 MNPs):用于合成苯并咪唑类化合物的磁性可重复使用催化剂
Pub Date : 2019-03-01 DOI: 10.26655/JMCHEMSCI.2019.3.4
A. Sajjadi, R. Mohammadi
In this paper, Fe3O4 magnetic nanoparticles (Fe3O4 MNPs) were prepared and intro-duced as an efficient and eco-friendly catalyst for the synthesis of benzimidazole derivatives. The as-synthesized Fe3O4 magnetic nanoparticles were characterized by FT-IR spectroscopy and scanning electron microscopy (SEM).This method afforded the target products in high yields and the catalytic system could be recycled and reused without significant loss of catalytic activity.
本文制备了Fe3O4磁性纳米颗粒(Fe3O4 MNPs),并介绍了Fe3O4磁性纳米颗粒作为合成苯并咪唑衍生物的高效、环保催化剂。采用红外光谱(FT-IR)和扫描电镜(SEM)对合成的Fe3O4磁性纳米颗粒进行了表征。该方法使目标产物产率高,催化体系可循环使用,且催化活性无明显损失。
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引用次数: 6
期刊
Journal of Medicinal and Chemical Sciences
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