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Synthesis and development of novel sensitizer from Spirulina pigment with silver doped ZnO nano particles for bio-sensitized solar cells 利用螺旋藻色素与掺银氧化锌纳米颗粒合成和开发用于生物敏化太阳能电池的新型敏化剂
IF 3.8 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-14 DOI: 10.1016/j.chphi.2024.100735
S. Ranjitha , S. Bhuvaneswari , C. Sudhakar , V. Aroulmoji
Phycocyanin from Spirulina (blue-green algae) is used as photosensitizer to fabricate biosensitized solar cells (BSSC). Pigments are extracted in different solvents such as water, ethanol and acetone. Pure and silver-doped ZnO nanoparticles were prepared by simple microwave technology, and BSSCs were prepared by spin coating method. The structure, morphology, optical properties and electrochemistry of the prepared materials were examined by powder X-ray diffraction, field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), ultraviolet-visible light spectroscopy and electrochemical impedance spectroscopy. The main observation of this research is the decrease of the energy band gap value due to doping of “Ag” ions, which will delay the recombination rate and increase the photovoltaic conversion efficiency by 2.87 % compared to pure ZnO nanoparticles (0.74 %). The photocurrent density-photo voltage (J-V) characteristics of fabricated BSSC using Pycocyanine pigments under various solvent-adsorbed conditions on nanocrystalline pure ZnO and Ag-doped ZnO film electrodes were carried out. The pigments in association with the water solution show the short-circuit photocurrent density Jsc of around 9.80 mA/cm2 and the open-circuit photovoltage Voc of 0.84 V, under an illumination intensity of 40 mW/cm2 respectively. The results of the present study reveals that “Ag” doped ZnO nanoparticles may be a promising candidate for the future BSSC applications.
螺旋藻(蓝绿藻)中的植物花青素被用作制造生物敏化太阳能电池(BSSC)的光敏剂。颜料在水、乙醇和丙酮等不同溶剂中提取。利用简单的微波技术制备了纯的和掺银的 ZnO 纳米粒子,并采用旋涂法制备了 BSSC。通过粉末 X 射线衍射、场发射扫描电子显微镜(FE-SEM)、透射电子显微镜(TEM)、紫外-可见光光谱和电化学阻抗光谱对制备材料的结构、形貌、光学性质和电化学性能进行了研究。该研究的主要观察结果是,掺杂 "Ag "离子后能带隙值减小,从而延迟了重组率,与纯 ZnO 纳米粒子(0.74%)相比,光电转换效率提高了 2.87%。在不同的溶剂吸附条件下,在纳米晶纯 ZnO 和掺杂 Ag 的 ZnO 薄膜电极上使用 Pycocyanine 颜料制作的 BSSC 的光电流密度-光电电压 (J-V) 特性进行了研究。在光照强度为 40 mW/cm2 的条件下,与水溶液结合的颜料的短路光电流密度 Jsc 约为 9.80 mA/cm2,开路光电压 Voc 为 0.84 V。本研究的结果表明,掺杂 "Ag "的氧化锌纳米粒子有望在未来的 BSSC 应用中大显身手。
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引用次数: 0
Design and fabrication of MnCo2O4@MnCo2S4 Core@Shell nanostructured arrays decorated over the rGO sheets for high-performance asymmetric supercapacitor 设计和制备装饰在 rGO 片材上的 MnCo2O4@MnCo2S4 核@壳纳米结构阵列,用于高性能不对称超级电容器
IF 3.8 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1016/j.chphi.2024.100734
N. Vijayakumar , A. Thirugnanasundar

In order to create reliable and effective energy storage systems, it is crucial to choose electrode materials that exhibit high stability and energy density. In this work, MnCo2S4@MnCo2O4 core@shell nanoneedle-like nanostructures (MCS@MCO/rGO) are synthesised over a rGO sheet using an innovative and easy hydrothermal technique. Electrolyte transport and sulphur incorporation during charge-discharge reactions are both made easier by the core@shell nanostructured arrays' large active surface area. With an appropriate pore size distribution centred at 13.4 nm and a high surface area of 125.4 m2g-1, the ternary electrodes composed of MCS@MCO and rGO have a rich mesoporous structure. A specific capacitance of 1346 Fg-1 at 1 Ag-1 demonstrates the exceptional performance of the MCS@MCO/rGO ternary electrode. The MCS@MCO/rGO ternary electrodes show a remarkable cyclic stability of 88.9 % capacity retention over 10,000 cycles, according to the cycling stability studies. With an impressive power density of 1010 Wkg-1 and remarkable cycling stability (95.5 % retention of the original capacitance after 10,000 cycles), the manufactured MCS@MCO/rGO//AC ACS displays an impressive energy density of 57.5 Whkg-1. The mesoporous structure is excellent for increasing the characteristics of supercapacitor electrodes, as these astounding results can demonstrate.

为了创建可靠而有效的储能系统,选择具有高稳定性和高能量密度的电极材料至关重要。在这项工作中,采用创新的简便水热技术在 rGO 片材上合成了 MnCo2S4@MnCo2O4 核@壳纳米锥状纳米结构(MCS@MCO/rGO)。由于芯@壳纳米结构阵列具有较大的活性表面积,因此在充放电反应过程中电解液的传输和硫的掺入都变得更加容易。由 MCS@MCO 和 rGO 组成的三元电极具有以 13.4 nm 为中心的适当孔径分布和 125.4 m2g-1 的高表面积,具有丰富的介孔结构。在 1 Ag-1 的条件下,MCS@MCO/rGO 三元电极的比电容为 1346 Fg-1,这证明了 MCS@MCO/rGO 三元电极的优异性能。根据循环稳定性研究,MCS@MCO/rGO 三元电极具有显著的循环稳定性,在 10,000 次循环中的容量保持率为 88.9%。制造出的 MCS@MCO/rGO//AC ACS 具有 1010 Wkg-1 的惊人功率密度和显著的循环稳定性(10,000 次循环后原始电容保持率为 95.5%),显示出 57.5 Whkg-1 的惊人能量密度。正如这些令人震惊的结果所证明的那样,介孔结构是提高超级电容器电极特性的绝佳材料。
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引用次数: 0
Development of Trp-AuNPs-rGO based electrochemical active biosensing interface for dopamine detection 开发基于 Trp-AuNPs-rGO 的电化学活性生物传感界面以检测多巴胺
IF 3.8 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1016/j.chphi.2024.100726
Jyoti Varma , Karan Singh Maan , Sagra Mohiuddin , Fulden-Ulucan Karnak , Jagriti Narang , Sudheesh K. Shukla , Ajit Sharma , Meenakshi Choudhary
Neurotransmitters are essential for learning, mental alertness, blood flow, and emotions. An imbalance of neurotransmitters in the human system causes neurological disorders. An imbalance of dopamine, a neurotransmitter, can cause severe diseases such as Parkinson's disease, restless legs syndrome, depression, schizophrenia, and attention deficit hyperactivity disorder (ADHD). Dopamine detection is essential but requires high sensitivity, temporal resolution, and favorable electrochemical techniques for the sensing mechanism. The ultrasensitive and selective real-time diagnosis of dopamine depends on the fabrication of a brain-on-a-chip model. Prior to fabrication of this device, it is very essential to develop a novel metal nanomaterial that exhibits biocompatibility and fast detection and is capable of improving the quality of the device. In this respect, we prepared amino acid-reduced gold nanoparticles that were supported by reduced graphene oxide. The prepared composite has been characterized by various techniques for internal and external morphology. The electrochemical behavior was examined on a glassy carbon electrode via various electrochemical techniques by a potentiostat instrument towards the diagnosis of dopamine at a micromolar level in the presence of its interference. Finally, as expected, we found 43.59 μAμM−1cm-2 sensitivity toward DA in the linear range of 1-11 μM. Trp-AuNPS-rGO shows promising results toward the diagnosis of dopamine in the presence of its interference and proves that this nanomaterial will be very promising toward the fabrication of a brain-on chip.
神经递质对学习、精神警觉、血液流动和情绪都至关重要。人体系统中神经递质的失衡会导致神经系统紊乱。多巴胺这种神经递质的失衡会导致严重的疾病,如帕金森病、不安腿综合症、抑郁症、精神分裂症和注意力缺陷多动障碍(ADHD)。多巴胺的检测至关重要,但需要高灵敏度、高时间分辨率以及适合传感机制的电化学技术。多巴胺的超灵敏和选择性实时诊断取决于脑芯片模型的制造。在制造该装置之前,开发一种具有生物相容性和快速检测能力的新型金属纳米材料非常重要,这种材料能够提高装置的质量。为此,我们制备了由还原氧化石墨烯支撑的氨基酸还原金纳米颗粒。所制备的复合材料已通过各种技术对其内部和外部形态进行了表征。在玻璃碳电极上,我们使用恒电位仪,通过各种电化学技术对其电化学行为进行了检测,以便在存在多巴胺干扰的情况下诊断微摩尔水平的多巴胺。最后,正如所预期的那样,我们发现在 1-11 μM 的线性范围内,对 DA 的灵敏度为 43.59 μAμM-1cm-2。Trp-AuNPS-rGO在多巴胺的干扰下显示出了诊断多巴胺的良好效果,证明这种纳米材料在制造脑芯片方面大有可为。
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引用次数: 0
Synthesis, characterization and application of hydrogel for cancer treatment 用于癌症治疗的水凝胶的合成、表征和应用
IF 3.8 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1016/j.chphi.2024.100737
Nidhi Jain , Mona Kejariwal , Faisal Islam Chowdhury , I.M. Noor , Serguei Savilov , M.Z.A. Yahya , Markus Diantoro , Pramod K Singh

The purpose of this review paper is to provide a comprehensive overview of hydrogels in cancer therapy. This aims to explore the definition of hydrogels and their unique characteristics of hydrogel, role of hydrogel in cancer therapy, cancer therapy treatment approaches, challenges in cancer therapy, that make them suitable for use in cancer treatment. It seeks to emphasize on the integration of innovative approaches and new technologies in addressing the challenges of conventional cancer therapies and to highlight their potential to revolutionize cancer treatment approaches. The review will delve into different types of hydrogels, methods of preparation of hydrogel including natural and synthetic hydrogels, providing insights into their characteristics, synthesis methods, and tenability. Furthermore, it will examine the diverse applications of hydrogels in cancer therapy, such as drug delivery systems, tissue engineering, localized therapy, and combination therapies.

本综述论文旨在全面概述水凝胶在癌症治疗中的应用。本文旨在探讨水凝胶的定义、水凝胶的独特特性、水凝胶在癌症治疗中的作用、癌症治疗方法、癌症治疗中的挑战,这些因素使水凝胶适合用于癌症治疗。本综述旨在强调创新方法和新技术在应对传统癌症疗法挑战中的整合,并突出其彻底改变癌症治疗方法的潜力。综述将深入探讨不同类型的水凝胶、水凝胶的制备方法(包括天然和合成水凝胶),深入探讨它们的特性、合成方法和适用性。此外,它还将研究水凝胶在癌症治疗中的各种应用,如药物输送系统、组织工程、局部治疗和综合疗法。
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引用次数: 0
The influence of nano structuring and combined doping (Ag and Sb) on the thermoelectric properties of PbTe thin films 纳米结构和联合掺杂(银和锑)对碲化镉薄膜热电性能的影响
IF 3.8 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1016/j.chphi.2024.100736
L. Kungumadevi , G. Hema Chandra

Nanocrystalline PbTe and Ag & Sb co-doped PbTe thin films are prepared using an integrated physical-chemical approach by evaporating chemically synthesized PbTe and Ag & Sb co-doped PbTe nanopowders on glass substrates. The X-Ray Diffractogram (XRD) reveals that all samples are NaCl-type structure and the structural parameters such as crystallite size D, dislocation density δ, strain ε, lattice constant, volume of the cell and number of crystallites are calculated and reported the results. The crystallite size of the films is around 24 nm. The absolute value of the Seebeck coefficient of nanocrystalline PbTe and Ag and Sb co-doped PbTe thin films is 1.069 mV/K and 0.569 mV/K respectively and the positive values indicate their p-type conductivity of the film. The values of Seebeck coefficient and power factor are higher than that of bulk which implies an enhancement in the thermoelectric properties with a reduction in the particle size and co doping.

通过在玻璃基底上蒸发化学合成的 PbTe 和 Ag & Sb 共掺杂 PbTe 纳米粉末,采用物理化学综合方法制备了纳米晶 PbTe 和 Ag & Sb 共掺杂 PbTe 薄膜。X 射线衍射图 (XRD) 显示所有样品均为 NaCl 型结构,并计算和报告了晶体尺寸 D、位错密度 δ、应变 ε、晶格常数、晶胞体积和晶体数等结构参数。薄膜的晶粒尺寸约为 24 nm。纳米晶 PbTe 薄膜和 Ag 与 Sb 共掺杂 PbTe 薄膜的塞贝克系数绝对值分别为 1.069 mV/K 和 0.569 mV/K,正值表明薄膜具有 p 型导电性。塞贝克系数和功率因数的值高于块状薄膜,这意味着随着颗粒尺寸的减小和共掺杂的增加,热电特性也会增强。
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引用次数: 0
Structural analysis and spectroscopic characterization of melanin-alginate films 黑色素-精氨酸薄膜的结构分析和光谱表征
IF 3.8 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-10 DOI: 10.1016/j.chphi.2024.100733
Lidia Elizabeth Verduzco-Grajeda , Nayeli Verali Solís-Delgadillo , Andrea Guadalupe Romo Castañeda , Monica Ortíz-Martínez , Mariana Alfaro-Gómez

In this work, we present the spectroscopic and structural analysis of synthetic melanin incorporated within alginate films. We propose a synthesis methodology for alginate films with different concentrations of melanin. For this, Ca2+-crosslinked alginate films plasticized with glycerol (30% w/w) are used as a matrix to support melanin in a non-disolved state. The structural and morphological characteristics of the alginate-melanin films are evaluated. Furthermore, we analyze the structural and morphological characteristics of the obtained films and analyze their spectroscopic characteristics from the ultraviolet to the terahertz bands of the electromagnetic spectrum. This work demonstrates that alginate films are a viable option as a matrix for the analysis and characterization of non-dissolved melanin. Moreover, we determine the dependence of the analyzed physical and optical properties of the alginate-melanin films with respect to the melanin concentration and discuss the relevance of the observed changes. The analysis suggests the potential use of melanin-alginate films for further examination of non-dissolved melanin.

在这项工作中,我们介绍了藻酸盐薄膜中合成黑色素的光谱和结构分析。我们提出了一种合成不同浓度黑色素的藻酸盐薄膜的方法。为此,我们用甘油(30% w/w)塑化的 Ca2+ 交联藻酸盐薄膜作为基质,以非溶解状态支持黑色素。我们对藻酸盐-黑色素薄膜的结构和形态特征进行了评估。此外,我们还分析了所获薄膜的结构和形态特征,并分析了它们在电磁波谱的紫外线波段到太赫兹波段的光谱特征。这项研究表明,藻酸盐薄膜是分析和表征非溶解黑色素的可行基质。此外,我们还确定了藻酸盐-黑色素薄膜的分析物理和光学特性与黑色素浓度的关系,并讨论了观察到的变化的相关性。分析表明,黑色素-海藻酸盐薄膜有可能用于进一步检测非溶解黑色素。
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引用次数: 0
Enhanced polyhydroxyalkanoate production from Mesobacillus aurentius: Statistical optimization, characterization and industrial application 提高金黄色中杆菌(Mesobacillus aurentius)生产聚羟基烷酸的能力:统计优化、表征和工业应用
IF 3.8 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-10 DOI: 10.1016/j.chphi.2024.100732
Megha Mahajan , M. Kamaraj , Shanmugaselvam Gokilalakshmi , T.G. Nithya , Bhartendu Singla

Synthetic plastics pose a major environmental threat and it is necessary to produce an alternative biopolymer. In the current study, the production of polyhydroxybutyrate (PHB) by Mesobacillus aurentius was enhanced using Response surface methodology (Box–Behnken design). This study explores the potential of aquabiofloc systems as a source of polyhydroxyalkanoates (PHB)-producing bacteria. The optimized medium conditions, as determined by Response Surface Methodology (RSM), included 18.68 g of sucrose, 4.0 g of yeast, an incubation period of 69.57 h, and a pH of 7.1. The ANOVA results revealed that the model developed for predicting PHA yield was highly significant (p < 0.05). The predicted PHA yield was 63.12%, while the experimental yield was 65.35%. The maximum production of PHA was obtained with sucrose and yeast as carbon and nitrogen sources. The extracted polymer was characterized using UV, FTIR, 1H NMR, and SEM-EDAX analysis confirming the polymer to be PHB. The thermal stability of the produced PHA showed degradation temperatures ranging from 310 °C. The mechanical properties of the extracted PHA were also assessed, demonstrating tensile strength and viscosity of 22.4 MPa and 1.23 MPa. respectively. The antimicrobial activity of the produced PHA was evaluated, demonstrating significant inhibitory effects against both Gram-positive and Gram-negative bacterial strains as well as fungal strains. The Cytotoxicity assessment in HepG2 cells indicated that PHB is less toxic in nature. The findings highlight the promising role of marine bacteria, Mesobacillus aurentius, in the development of environmentally friendly biopolymers. This bacterium represents a novel candidate for PHB production, offering a potential alternative to petroleum-based plastics.

合成塑料对环境构成了重大威胁,因此有必要生产一种替代性生物聚合物。在当前的研究中,利用响应面方法学(Box-Behnken 设计)提高了金黄色中杆菌(Mesobacillus aurentius)生产聚羟基丁酸盐(PHB)的能力。本研究探讨了水生絮凝物系统作为聚羟基烷酸(PHB)生产细菌来源的潜力。响应面法(RSM)确定的优化培养基条件包括 18.68 克蔗糖、4.0 克酵母、69.57 小时培养期和 7.1 的 pH 值。方差分析结果表明,为预测 PHA 产量而建立的模型非常显著(p < 0.05)。预测的 PHA 产量为 63.12%,而实验产量为 65.35%。以蔗糖和酵母为碳源和氮源时,PHA 的产量最高。利用紫外光谱、傅立叶变换红外光谱、1H NMR 和 SEM-EDAX 分析对提取的聚合物进行了表征,确认该聚合物为 PHB。所生产的 PHA 的热稳定性显示降解温度在 310 °C 之间。此外,还对提取的 PHA 的机械性能进行了评估,结果显示其拉伸强度和粘度分别为 22.4 兆帕和 1.23 兆帕。对生产出的 PHA 的抗菌活性进行了评估,结果显示其对革兰氏阳性和革兰氏阴性细菌菌株以及真菌菌株均有显著的抑制作用。在 HepG2 细胞中进行的细胞毒性评估表明,PHB 的毒性较低。研究结果凸显了海洋细菌金黄色中杆菌在开发环境友好型生物聚合物中的重要作用。这种细菌是生产 PHB 的新型候选菌,有可能成为石油基塑料的替代品。
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引用次数: 0
Exploring the anticancer properties of indole pyrimidine derivatives: Synthesis, structural insights, docking analysis, and in vitro evaluation 探索吲哚嘧啶衍生物的抗癌特性:合成、结构洞察、对接分析和体外评估
IF 3.8 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-10 DOI: 10.1016/j.chphi.2024.100730
HM Pallavi , VH Kameshwar , Fares Hezam Al-Ostoot , Shaukath Ara Khanum

The nitrogen containing heterocyclic and chalcones moiety widely recognized as favorable combination of diagnostic and therapeutic facilities in medicinal chemistry. In particular, indole analogs play a very important medicinal role in pharmacology activities, hence, drugs like pindolol, indomethacin, oxypertine, ellipticine, arbidol and ate viridine are well known in market. In this view, the title compounds 4(a-j) were synthesized in good yield. The purified compounds were explained by spectroscopic procedures (FT-IR, 1H NMR, 13CNMR, and LC-MS), and lastly, all synthetic compounds have in-vitro efficacy assessed against the HeLa human cervical cancer and MCF-7 human breast cancer cell lines, and their efficacy was compared to that of the well-known anticancer drug methotrexate (Methotrexate). Compounds 4a, 4b, 4c, and 4e from the series (4a-j) demonstrated the most notable inhibitory activity. The cytotoxicity evaluation of these newly synthesized compounds revealed that 4a, 4b, 4c, and 4e were the most toxic to HeLa cells, with IC50 values for growth inhibition of 20.41 ± 3.14, 23.54 ± 3.27, 24.77 ± 2.14, and 26.10 ± 1.58, respectively. These compounds exhibited an even stronger growth-inhibitory effect on MCF-7 cells, with IC50 values of 18.84 ± 2.69, 19.45 ± 3.14, 22.83 ± 2.68, and 21.80 ± 1.68, respectively. In comparison, methotrexate (Methotrexate) showed IC50 values of 28.29 ± 1.0 for HeLa cells and 45.08 ± 2.61 for MCF-7 cells. Additionally, compounds 4a, 4b, 4c, and 4e played a crucial role in interacting with the catalytic domain of PDE3, demonstrating IC50 values for PDE3A inhibition of 8.05 ± 1.27, 7.55 ± 2.14, 15.09 ± 1.54, and 17.12 ± 3.14, respectively. These results are compared with Cilostazol, a known PDE inhibitor, which exhibited an IC50 of 0.00368 ± 3.14. In-silico studies revealed that compounds (4a, 4b, and 4c) are comparatively very efficient in binding with PDE3A which was further validated with MMGBSA and MDSs.

含氮杂环和查耳酮分子被广泛认为是药物化学中诊断和治疗的有利结合。特别是,吲哚类似物在药理学活动中发挥着非常重要的药用作用,因此,像平度洛尔、吲哚美辛、奥沙利哌啶、鞣酸平、阿比多尔和阿特金刚碱等药物在市场上广为人知。有鉴于此,我们以良好的收率合成了标题化合物 4(a-j)。最后,所有合成化合物都对 HeLa 人宫颈癌细胞系和 MCF-7 人乳腺癌细胞系进行了体外药效评估,并与知名抗癌药物甲氨蝶呤(Methotrexate)的药效进行了比较。系列化合物(4a-j)中的化合物 4a、4b、4c 和 4e 表现出了最显著的抑制活性。对这些新合成化合物进行的细胞毒性评估显示,4a、4b、4c 和 4e 对 HeLa 细胞的毒性最强,其抑制生长的 IC50 值分别为 20.41 ± 3.14、23.54 ± 3.27、24.77 ± 2.14 和 26.10 ± 1.58。这些化合物对 MCF-7 细胞的生长抑制作用更强,IC50 值分别为 18.84 ± 2.69、19.45 ± 3.14、22.83 ± 2.68 和 21.80 ± 1.68。相比之下,甲氨蝶呤(Methotrexate)对 HeLa 细胞的 IC50 值为 28.29 ± 1.0,对 MCF-7 细胞的 IC50 值为 45.08 ± 2.61。此外,化合物 4a、4b、4c 和 4e 在与 PDE3 的催化结构域相互作用方面发挥了关键作用,对 PDE3A 抑制作用的 IC50 值分别为 8.05 ± 1.27、7.55 ± 2.14、15.09 ± 1.54 和 17.12 ± 3.14。这些结果与已知的 PDE 抑制剂西洛他唑进行了比较,后者的 IC50 为 0.00368 ± 3.14。室内研究显示,化合物(4a、4b 和 4c)与 PDE3A 的结合效率相对较高,这一点通过 MMGBSA 和 MDSs 得到了进一步验证。
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引用次数: 0
Pharmacophore-based approach for the identification of potent inhibitors against LpxC Enzyme from Salmonella Typhi 基于药理的方法鉴定伤寒沙门氏菌 LpxC 酶的强效抑制剂
IF 3.8 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-10 DOI: 10.1016/j.chphi.2024.100729
Mohammad Z. Ahmed , Ali S. Alqahtani , Prakash kumar Shukla , Sanjit Kumar , Sudhir Kumar Pal

Antimicrobial resistance (AMR) is currently a global health concern, mostly caused by microorganisms like bacteria, viruses, parasites, and fungi that acquire resistance to antimicrobial drugs. Salmonella is responsible for a variety of diseases but mainly cause typhoid. The primary concern is the rise in resistance in both non-typhoid and typhoid strains of this species. To address this issue, it is necessary to identify novel targets and strategies for the development of new antibacterial drugs. Lipid A, a strong bacterial endotoxin that modulates the immune system in human, is a key component of the virulence factor generated during the salmonella infection. Lipid A is synthesized in case of Gram-negative bacteria by cascade of nine enzyme pathway. The second step in case of Lipid A biosynthesis, catalysed by LpxC, a Zn+ dependent metallo-amidase considered as rate limiting step. In this manuscript we have used protein-ligand interaction fingerprint (PLIF)–derived pharmacophore models to screen small molecules (natural products library from Zinc database, Asinex database, Thiophene analogues) against Salmonella typhi LpxC (StLpxC). Further top hit molecules were subjected to MD-simulation and ADMET studies. We identified three optimal compounds, s1_dl_mseq2, s1_ll_mseq2, and s2_ll_mseq8, that exhibit strong binding affinity towards the LpxC active site.

抗菌药耐药性(AMR)是目前全球关注的健康问题,主要由细菌、病毒、寄生虫和真菌等微生物对抗菌药产生耐药性引起。沙门氏菌可引起多种疾病,但主要是伤寒。最令人担忧的是,该菌种的非伤寒菌株和伤寒菌株的抗药性都在上升。为解决这一问题,有必要确定开发新型抗菌药物的新目标和新策略。脂质 A 是一种能调节人体免疫系统的强细菌内毒素,是沙门氏菌感染过程中产生的毒力因子的关键组成部分。革兰氏阴性菌通过九种酶的级联途径合成脂质 A。脂质 A 生物合成的第二步由 LpxC 催化,LpxC 是一种 Zn+ 依赖性金属酰胺酶,被认为是限制速率的一步。在本手稿中,我们利用蛋白质-配体相互作用指纹(PLIF)衍生的药效模型来筛选针对伤寒沙门氏菌 LpxC(StLpxC)的小分子(锌数据库天然产物库、Asinex 数据库、噻吩类似物)。我们还对命中率最高的分子进行了 MD 模拟和 ADMET 研究。我们确定了三个最佳化合物:s1_dl_mseq2、s1_ll_mseq2 和 s2_ll_mseq8,它们与 LpxC 活性位点的结合亲和力很强。
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引用次数: 0
Silver doped Polypyrrole nanocomposite-based gas sensor for enhanced ammonia gas sensing performance at room temperature 基于掺银聚吡咯纳米复合材料的气体传感器可在室温下提高氨气传感性能
IF 3.8 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-09-07 DOI: 10.1016/j.chphi.2024.100722
Arunima Verma , Tanuj Kumar , Rahul Singhal

Nanocomposite, which comprise organic and inorganic materials have gained increasing interest in the application for enhanced sensing response to both reducing and oxidation gases. In this study, a nanocomposite is chemical polymerization synthesized by reinforcing Ag nanoparticles with different concentration doped into the matrix of Polypyrrole (PPy). This nanocomposite is used as a sensing platform for ammonia detection with different concentration (ppm). The homogeneous distribution of Ag nanoparticles onto the PPy matrix provides a smooth and dense surface area, further accelerating the transmission of electrons. The synergistic effect of PPy@Ag matrix is responsible for the outstanding conductivity, compatibility and catalytic power of the proposed gas sensor. The structure, morphology, and surface composition of as-synthesized samples were respectively, examined via X-ray diffraction, field emission scanning electron microscopy, Ultraviolet-visible spectroscopy, Thermogravimetric analysis and Fourier transform infrared spectroscopy. The results indicated that sensor based on the PPy@Ag5 (2 gm) nanocomposite showed the highest response toward ammonia as compare to pure PPy at room temperature with a response value is 58 % to 100 ppm. Overall, the obtained findings demonstrated that the PPy@Ag nanocomposite are promising materials for gas sensing applications in environmental monitoring.

由有机和无机材料组成的纳米复合材料在增强对还原性和氧化性气体的传感反应方面的应用越来越受到关注。在本研究中,通过在聚吡咯(PPy)基体中掺入不同浓度的银纳米粒子来增强纳米复合材料的化学聚合作用,合成了一种纳米复合材料。这种纳米复合材料被用作检测不同浓度(ppm)氨的传感平台。银纳米粒子均匀分布在聚吡咯基体上,形成了光滑致密的表面区域,进一步加速了电子的传输。PPy@Ag 矩阵的协同效应使该气体传感器具有出色的导电性、兼容性和催化能力。分别通过 X 射线衍射、场发射扫描电子显微镜、紫外可见光谱、热重分析和傅立叶变换红外光谱对合成样品的结构、形貌和表面成分进行了研究。结果表明,与纯 PPy 相比,基于 PPy@Ag5(2 克)纳米复合材料的传感器在室温下对氨气的响应最高,响应值为 58 % 至 100 ppm。总之,研究结果表明,PPy@Ag 纳米复合材料是环境监测中气体传感应用的理想材料。
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Chemical Physics Impact
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