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Extraction of Au(III), Pt(IV), and Pd(II) from Aqueous Media with Deep Eutectic Solvent Dissolved in n-Heptane as Extractant 用溶于正庚烷的深共晶溶剂作为萃取剂从水介质中萃取金(III)、铂(IV)和钯(II)
IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-06 DOI: 10.22146/ijc.80862
P. D. Ola, Michiaki Matsumoto
Due to the scarcity, studying precious metals extraction such as gold, platinum, and palladium is very critical. Solvent extraction is one of the established methods due to its simplicity and quickness but the low operational cost. In this study, a deep eutectic solvent (DES) consisting of decanoic acid and lidocaine in the molar ratio of 2:1 was applied as an extractant to extract Au(III), Pt(IV), and Pd(II) from aqueous media. Au(III) was solvated and extracted with DES in the form of AuCl3. Pd(II) was extracted by the cation exchange reaction between Pd2+ and H+. Complete extraction of Au(III) 98.2% and Pd(II) 100% can be achieved using 500 and 300 g/L DES, respectively. This finding opens new opportunities for improving Au(III) and Pd(II) extraction using an environmental friendly and inexpensive extractant.
由于金、铂、钯等贵金属的稀缺性,研究贵金属的提取至关重要。溶剂萃取法因其简单快捷、操作成本低而成为公认的方法之一。本研究采用癸酸和利多卡因摩尔比为 2:1 的深共晶溶剂(DES)作为萃取剂,从水介质中萃取金(III)、铂(IV)和钯(II)。Au(III)以 AuCl3 的形式被 DES 溶解和萃取。Pd(II) 是通过 Pd2+ 和 H+ 之间的阳离子交换反应萃取的。使用 500 克/升和 300 克/升的 DES 可分别完全萃取 98.2% 的 Au(III)和 100% 的 Pd(II)。这一发现为使用环保且廉价的萃取剂提高金(III)和钯(II)的萃取率提供了新的机遇。
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引用次数: 0
Synthesis and Characterization of Oligomer Bis(trans-2,3-dibromo-4-hydroxy-2-butenyl)terephthalate as a Green Corrosion Inhibitor on Mild Steel in 1 M H3PO4 Solution 作为 1 M H3PO4 溶液中低碳钢绿色缓蚀剂的对苯二甲酸二(反式-2,3-二溴-4-羟基-2-丁烯基)低聚物的合成与表征
IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-06 DOI: 10.22146/ijc.84060
R. J. Tuama
Poly(ethylene terephthalate) (PET) waste was depolymerized by trans-2,3-dibromo-2-butene-1,4-diol in the presence of manganese acetate as a catalyst using microwave irradiation as opposed to the conventional heating process in order to reduce the time required for PET depolymerization. The depolymerization product bis(trans-2,3-dibromo-4-hydroxy-2-butenyl)terephthalate (BDBHBT) was isolated, characterized, and evaluated as a green inhibitor for mild corrosion steel in corrosive 1 M H3PO4 medium. This product was characterized using FTIR and 1H-NMR. The effects of immersion time, inhibitor concentration, and reaction temperature were studied. The chemical technique utilized in this study was weight loss, while the electrochemical technique employed an open circuit potential. With 0.6 g/L of BDBHBT inhibitor, the highest corrosion inhibition efficiency of 83.3% was observed. The kinetic and thermodynamic functions were calculated, and the results indicated that the investigated inhibitor was physically adsorbed on the surface and confirmed to the Langmuir adsorption isotherm. This study aims to lessen pollution of the environment by transforming PET waste to a beneficial oligomer BDBHBT and estimating the inhibitory effect of this product on the corrosion of mild steel in 1 M H3PO4.
在醋酸锰作为催化剂存在的情况下,使用微波辐照而不是传统的加热工艺,用反式-2,3-二溴-2-丁烯-1,4-二醇解聚聚对苯二甲酸乙二酯(PET)废料,以缩短 PET 解聚所需的时间。分离出了解聚产物双(反式-2,3-二溴-4-羟基-2-丁烯基)对苯二甲酸酯(BDBHBT),对其进行了表征,并将其评估为在腐蚀性 1 M H3PO4 介质中用于轻度腐蚀钢的绿色抑制剂。利用傅立叶变换红外光谱和 1H-NMR 对该产品进行了表征。研究了浸泡时间、抑制剂浓度和反应温度的影响。本研究采用的化学技术是失重法,而电化学技术采用的是开路电位法。在使用 0.6 g/L 的 BDBHBT 抑制剂时,缓蚀效率最高,达到 83.3%。对动力学和热力学函数进行了计算,结果表明所研究的抑制剂被物理吸附在表面,并证实了 Langmuir 吸附等温线。本研究旨在通过将 PET 废弃物转化为有益的低聚物 BDBHBT,并评估该产品在 1 M H3PO4 中对低碳钢腐蚀的抑制作用,从而减少对环境的污染。
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引用次数: 0
Synthesis Optimization and Antibacterial Performance of Colloidal Silver Nanoparticles in Chitosan 壳聚糖中胶体银纳米粒子的合成优化与抗菌性能
IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-06 DOI: 10.22146/ijc.84822
Endang Susilowati, Lina Mahardiani, Sri Retno Dwi Ariani, Ilham Maulana Sulaeman
Colloidal silver nanoparticles were successfully synthesized via the chemical reduction method. The synthesis used AgNO3 as the precursor, chitosan as the reducing and stabilizing agents, and NaOH as the accelerator. The synthesis parameters were optimized. The samples were tested with a UV-vis spectrophotometer to observe their localized surface plasmon resonance (LSPR) phenomenon, a transmission electron microscope (TEM), and a particle size analyzer (PSA) to investigate their particle shape and size distribution. Further, silver nanoparticles were tested for their storage stability and antibacterial performance. The UV-vis spectroscopy data exhibited that the silver nanoparticles have been successfully synthesized, validating via the emergence of the LSPR absorption band at 402–418 nm. At 50 °C, the optimum synthesis was achieved for 100 min of reaction time by adding 0.033 M NaOH and AgNO3 4.00% (w/w, AgNO3/chitosan). TEM results showed spherical silver nanoparticles of 1–8 nm, while the PSA results exhibited particles sizes of about 12–59 nm. The colloidal silver nanoparticles were stable in storage for 8 weeks and had good antibacterial performance against E. coli, S. aureus, extended-spectrum beta-lactamases (ESBL), and methicillin-resistant S. aureus (MRSA). Therefore, colloidal silver nanoparticles have the potential as a material for medical applications.
通过化学还原法成功合成了胶体银纳米粒子。合成以 AgNO3 为前驱体,壳聚糖为还原剂和稳定剂,NaOH 为促进剂。对合成参数进行了优化。用紫外可见分光光度计观察样品的局部表面等离子共振现象,用透射电子显微镜(TEM)和粒度分析仪(PSA)研究样品的粒形和粒度分布。此外,还测试了银纳米粒子的储存稳定性和抗菌性能。紫外-可见光谱数据显示,银纳米粒子已成功合成,并在 402-418 纳米波长处出现了 LSPR 吸收带。在 50 ℃ 条件下,加入 0.033 M NaOH 和 4.00% 的 AgNO3(重量比,AgNO3/壳聚糖),反应时间为 100 分钟,达到最佳合成效果。TEM 结果显示银纳米颗粒为 1-8 纳米的球形,而 PSA 结果显示颗粒大小约为 12-59 纳米。胶体银纳米粒子在储存 8 周后保持稳定,对大肠杆菌、金黄色葡萄球菌、广谱β-内酰胺酶(ESBL)和耐甲氧西林金黄色葡萄球菌(MRSA)具有良好的抗菌性能。因此,胶体银纳米粒子具有作为医疗应用材料的潜力。
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引用次数: 0
Involvement of Fenton Reaction on Biodecolorization and Biodegradation of Methylene Blue Dye by Brown Rot Fungi Daedalea dickinsii Fenton 反应参与褐腐真菌对亚甲基蓝染料的生物脱色和生物降解
IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-06 DOI: 10.22146/ijc.77689
A. Purnomo, Alya Awinatul Rohmah, Weni Sri Ekowati, H. D. Rizqi, Asranudin Asranudin
The disposal of dye wastewater has become a major global concern. Meanwhile, microorganisms have shown high potential in the treatment of wastewater pollutants. In this study, the involvement of the Fenton reaction in the biodecolorization and biodegradation of methylene blue (MB) by the brown rot fungus Daedalea dickinsii was investigated. Subsequently, D. dickinsii is a fungus capable of producing hydroxyl radicals (•OH). This experiment was conducted with an initial MB concentration of 75 mg/L, and different incubation times of 0, 7, 14, 21, and 28 d respectively. The result showed that the Fenton reaction played an important role, and this was demonstrated by the addition of FeSO4 as a Fe2+ source. The removal of MB by D. dickinsii with the addition of Fe2+ reached 91.454% at 28 d in a mineral salt medium. It was higher compared to D. dickinsii culture treatment without Fe2+ addition, 86.427%. Furthermore, the metabolic degradation product was analyzed using LC-TOF/MS and identified as 2-amino-3-hydroxy-5-(methylamino) benzenesulfonic acid and N-(3,4-dihydroxy phenyl)-N-methyl formamide.
染料废水的处理已成为全球关注的主要问题。与此同时,微生物在处理废水污染物方面显示出巨大潜力。本研究调查了褐腐真菌 Daedalea dickinsii 在亚甲基蓝(MB)生物脱色和生物降解过程中参与芬顿反应的情况。D. dickinsii 是一种能够产生羟基自由基(-OH)的真菌。该实验的初始甲基溴浓度为 75 毫克/升,培养时间分别为 0、7、14、21 和 28 天。结果表明,芬顿反应发挥了重要作用,这一点通过添加 FeSO4 作为 Fe2+ 源得到了证明。在矿物盐培养基中,添加了 Fe2+ 的 D. dickinsii 对甲基溴的去除率在 28 d 时达到 91.454%。与不添加 Fe2+ 的 D. dickinsii 培养处理(86.427%)相比,这一比例更高。此外,利用 LC-TOF/MS 对代谢降解产物进行了分析,确定其为 2-氨基-3-羟基-5-(甲基氨基)苯磺酸和 N-(3,4-二羟基苯基)-N-甲基甲酰胺。
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引用次数: 0
Glutaraldehyde Crosslinked Alginate-Chitosan Nanoparticles as Paracetamol Adsorbent 作为扑热息痛吸附剂的戊二醛交联海藻酸盐-壳聚糖纳米颗粒
IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-06 DOI: 10.22146/ijc.82431
Nurmala Nurmala, A. Suratman, Suherman Suherman
Paracetamol contained in wastewater can cause adverse effects on animal ecosystems, such as fish living in waters and cause harmful effects on humans. Adsorption techniques are used to remove these pharmaceutical compounds. Alginate-chitosan nanoparticles are non-toxic and effectively used as adsorbents to remove pharmaceutical compounds in wastewater. Research on glutaraldehyde crosslinked alginate-chitosan nanoparticles as paracetamol adsorbent has been carried out. This research used the ionic gelation method. Nanoparticles were characterized using transmission electron microscopy (TEM), scanning electron microscope (SEM-EDX) and Fourier transform infra-red spectrophotometer (FTIR). Furthermore, the nanoparticles were used for paracetamol adsorption. The results showed that the form nanoparticles are coarse solid powder and brownish yellow. The TEM image shows an average nanoparticle size of 8.22 nm. Glutaraldehyde crosslinked alginate-chitosan nanoparticles adsorbed paracetamol with adsorption kinetics followed a pseudo-second-order or Ho-McKay model, the adsorption rate constant of 0.0324 g mg−1 min−1. The isotherm study of paracetamol adsorption by glutaraldehyde cross-linked alginate-chitosan nanoparticles followed the isotherm Dubinin-Radushkevich isotherm model with a free energy value of 707.1068 kJ mol−1, and this value indicates the adsorption process by chemically or chemisorption.
废水中含有的扑热息痛会对动物生态系统(如生活在水域中的鱼类)造成不利影响,并对人类造成危害。吸附技术可用于去除这些药物化合物。海藻酸盐-壳聚糖纳米粒子无毒,可作为吸附剂有效去除废水中的药物化合物。研究人员对戊二醛交联藻酸-壳聚糖纳米粒子作为扑热息痛吸附剂进行了研究。该研究采用了离子凝胶法。使用透射电子显微镜(TEM)、扫描电子显微镜(SEM-EDX)和傅立叶变换红外分光光度计(FTIR)对纳米颗粒进行了表征。此外,纳米颗粒还被用来吸附扑热息痛。结果表明,所形成的纳米颗粒为粗固体粉末,呈棕黄色。TEM 图像显示纳米颗粒的平均尺寸为 8.22 nm。戊二醛交联藻酸-壳聚糖纳米粒子吸附扑热息痛的吸附动力学遵循伪二阶或 Ho-McKay 模型,吸附速率常数为 0.0324 g mg-1 min-1。戊二醛交联藻酸-壳聚糖纳米粒子对扑热息痛的吸附等温线研究遵循 Dubin-Radushkevich 等温线模型,自由能值为 707.1068 kJ mol-1,该值表明吸附过程为化学吸附或化学吸附。
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引用次数: 0
Black Tea Waste as Corrosion Inhibitor for Carbon Steel in 0.5 M HCl Medium 在 0.5 兆盐酸介质中用作碳钢缓蚀剂的红茶废料
IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-06 DOI: 10.22146/ijc.84891
Meyliana Wulandari, Zahratussaadah Zahratussaadah, N. Nofrizal, Pandian Bothi Radja, Andreas Andreas
Indonesian black tea (BT) waste was utilized as a green corrosion inhibitor for carbon steel (CS) corrosion in a 0.5 M HCl medium. The BT extract was characterized using Fourier transform infra-red. The corrosion inhibition evaluation was studied using conventional weight loss methods, potentiodynamic polarization, and electrochemical impedance spectroscopy (EIS). Further, scanning electron microscopy-energy dispersive X-ray was applied to analyze the surface morphology of pure CS before and after contact with the inhibitor extract. After the addition of inhibitors, CS surface showed a better morphological transformation. The effect of oxygen contamination has also been studied in this research. The corrosion measurements of weight loss, potentiodynamic polarization, and EIS showed that the %IE BT extract was 84.70; 70.00; 72.80% at 0.20 g/L of inhibitor concentration. Adsorption isotherm studies have determined the reaction mechanism between the CS and inhibitor; in which the adsorption follows Langmuir. Gibbs free energy for the three methods is −16.62; −25.34; −24.35 kJ/mol, indicating electrostatic interaction (physisorption) between the metal surface and inhibitor. SEM and focus ion beam show that oxygen contamination can increase the corrosion rate resulting in CS damage. It shows that tea waste products can be used as an alternative corrosion inhibitor. 
印度尼西亚红茶(BT)废料被用作 0.5 M HCl 培养基中碳钢(CS)腐蚀的绿色缓蚀剂。傅立叶变换红外光谱对红茶提取物进行了表征。采用传统的失重法、电位极化法和电化学阻抗光谱法(EIS)对缓蚀性进行了研究。此外,还利用扫描电子显微镜-能量色散 X 射线分析了纯 CS 与抑制剂提取物接触前后的表面形态。加入抑制剂后,CS 表面的形态发生了较好的变化。本研究还对氧气污染的影响进行了研究。失重、电位极化和 EIS 等腐蚀测量结果表明,在抑制剂浓度为 0.20 g/L 时,BT 提取物的 %IE 分别为 84.70%、70.00%、72.80%。吸附等温线研究确定了 CS 与抑制剂之间的反应机理,其中吸附遵循 Langmuir。三种方法的吉布斯自由能分别为 -16.62; -25.34; -24.35 kJ/mol,表明金属表面与抑制剂之间存在静电作用(物理吸附)。扫描电子显微镜和聚焦离子束显示,氧污染会增加腐蚀速度,导致 CS 损坏。这表明茶叶废品可用作替代缓蚀剂。
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引用次数: 0
Synergistic Ti-Fe Oxides on Fishbone-Derived Carbon Sulfonate: Enhanced Styrene Oxidation Catalysis 鱼骨衍生碳磺酸盐上的协同 Ti-Fe 氧化物:增强苯乙烯氧化催化作用
IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-06 DOI: 10.22146/ijc.80667
M. Nurhadi, R. Kusumawardani, Teguh Wirawan, Sin Yuan Lai, Hadi Nur
Fishbone-derived carbon sulfonate, modified through incipient wetness impregnation with titanium tetraisopropoxide and iron nitrate salts, displays catalytic activity in the oxidation of styrene with hydrogen peroxide (H2O2) as an oxidant. This was done to develop a cost-effective, non-toxic, and environmentally friendly bimetallic oxide catalyst, incorporating titanium and iron oxides on mesoporous-derived carbon fishbone to enhance styrene conversion and benzaldehyde selectivity in styrene oxidation using aqueous H2O2. The catalyst, featuring a combination of titanium and iron oxides on the surface of the fishbone-derived carbon sulfonate, demonstrates higher catalytic activity than single oxide catalysts, such as titanium or iron oxides alone. Factors influencing the catalyst's performance are investigated by using FTIR, XRD, XRF, SEM, and BET surface area. The results reveal that the presence of both titanium and iron oxides on the surface of the fishbone-derived carbon sulfonate and the catalyst's surface area creates a synergistic effect, the primary factors affecting its catalytic activity in styrene oxidation using H2O2 as an oxidant.
通过用四异丙醇钛和硝酸铁盐进行初湿浸渍改性的鱼骨衍生碳磺酸盐,在以过氧化氢(H2O2)为氧化剂的苯乙烯氧化过程中显示出催化活性。这项研究的目的是开发一种经济、无毒、环保的双金属氧化物催化剂,在介孔衍生碳鱼骨上结合钛和铁氧化物,以提高苯乙烯的转化率和苯甲醛在使用 H2O2 水氧化苯乙烯过程中的选择性。这种催化剂的特点是在鱼骨衍生碳磺酸盐表面结合了钛和铁氧化物,与单独的氧化物催化剂(如钛或铁氧化物)相比,具有更高的催化活性。利用傅立叶变换红外光谱、XRD、XRF、扫描电镜和 BET 表面积研究了影响催化剂性能的因素。结果表明,鱼骨衍生碳磺酸盐表面同时存在钛和铁氧化物以及催化剂的表面积产生了协同效应,这是影响其在使用 H2O2 作为氧化剂进行苯乙烯氧化时催化活性的主要因素。
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引用次数: 0
Preparation and Performance of ZnO and ZnO/MnO2 Nanostructures as Anode Electrodes in DSSCs 作为 DSSC 负极电极的氧化锌和氧化锌/二氧化锰纳米结构的制备及其性能
IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-06 DOI: 10.22146/ijc.84037
Suaad Abd Mahdi Abd Noor, A. M. Al-Shamari
Nanoparticles and nanocomposites prepared by the hydrothermal method (ZnO, ZnO/MnO2) were used to build dye-sensitized solar cells (DSSCs), which were used as photoelectrodes using two natural dyes as the absorbent media: red (Hibiscus sabdariffa) and green (Apium graveolens). The results showed the efficiency of the green dye in DSSCs is superior to the red dye in terms of conversion efficiency (η). The purpose of the study is to improve the performance of dye solar cells. The properties of nanomaterials were studied by X-ray diffraction (XRD), scanning electron microscopy (FE-SEM), and transmission electron microscopy (TEM) for the analysis of ZnO NPs and ZnO/MnO2, whereas the sizes of the prepared materials are within the size of 1–100 nm. The solar cell parameters were obtained from simple (I-V) measurements for nanomaterials prepared using two-dye DSSCs where Isc represents the short circuit current through the solar cell when the voltage across the solar cell is zero, and Voc represents the open circuit voltage across the solar cell and is the maximum voltage available from the solar cell. The photoelectrochemical properties of the two dye DSSCs in this study were calculated at 22.53 mW/cm2 of the light intensity.
利用水热法制备的纳米颗粒和纳米复合材料(氧化锌、氧化锌/二氧化锰)构建了染料敏化太阳能电池(DSSC),并以两种天然染料(红色染料(木槿)和绿色染料(芹菜))作为吸收介质,将其用作光电极。结果表明,就转换效率 (η)而言,绿色染料在 DSSC 中的效率优于红色染料。该研究的目的是提高染料太阳能电池的性能。通过 X 射线衍射 (XRD)、扫描电子显微镜 (FE-SEM) 和透射电子显微镜 (TEM) 分析 ZnO NPs 和 ZnO/MnO2 来研究纳米材料的特性,而所制备材料的尺寸在 1-100 nm 范围内。太阳能电池参数是通过对使用双染料 DSSC 制备的纳米材料进行简单的 (I-V) 测量获得的,其中 Isc 代表太阳能电池两端电压为零时通过太阳能电池的短路电流,Voc 代表太阳能电池两端的开路电压,是太阳能电池的最大可用电压。本研究中两种染料 DSSC 的光电化学特性是在 22.53 mW/cm2 的光照强度下计算得出的。
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引用次数: 0
Synthesis, Thermal, DFT Calculations, HOMO-LUMO, MEP, and Molecular Docking Analysis of New Derivatives of Imidazolin-4-Ones 咪唑啉-4-酮新衍生物的合成、热学、DFT 计算、HOMO-LUMO、MEP 和分子对接分析
IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-06 DOI: 10.22146/ijc.87476
Khedidja Merdja, C. Bendeddouche, Mokhtaria Drissi, Farah Chafika Kaouche, N. Medjahed, José Manuel Padrón, M. Debdab, M. Rahmouni, E. Belarbi
This work focuses on synthesizing new imidazolin-4-one derivatives (2a-c), akin to leucettamine B analogs, via microwave-assisted transamination reactions. This reaction was carried out between 3-alkyl-5-dimethylamino-2-thioxo-imidazolidin-4-one (1a-c) and aniline. The structural integrity of the synthesized compounds was confirmed using NMR and MS spectroscopy, and their configurations were validated through DFT calculations. Analyses encompassed molecular electrostatic potential, frontier molecular orbitals, HOMO-LUMO energies, energy band gap, and global chemical reactivity descriptors, providing comprehensive insights into their characteristics. The investigation extended to the biological domain, employing substance activity spectra prediction (PASS) and molecular docking with Autodock Vina4 program. Notably, this holistic assessment aimed to gauge the potential regulatory effect of the compounds on cholesterol. This integrated approach contributes to compound design understanding and potential applications, spanning drug design and broader biomedical contexts.
这项工作的重点是通过微波辅助的转氨酶反应合成新的咪唑啉-4-酮衍生物(2a-c),类似于亮胺 B 类似物。该反应在 3-烷基-5-二甲基氨基-2-硫酮-咪唑啉-4-酮(1a-c)和苯胺之间进行。合成化合物的结构完整性通过核磁共振和质谱进行了确认,其构型通过 DFT 计算进行了验证。分析涵盖了分子静电势、前沿分子轨道、HOMO-LUMO 能量、能带间隙和全局化学反应性描述符,从而全面了解了这些化合物的特性。调查扩展到了生物领域,采用了物质活性光谱预测(PASS)和 Autodock Vina4 程序进行分子对接。值得注意的是,这种整体评估旨在衡量化合物对胆固醇的潜在调节作用。这种综合方法有助于理解化合物设计和潜在应用,涵盖药物设计和更广泛的生物医学领域。
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引用次数: 0
Drug-Molecule Adsorption onto Silicon-Doped Fullerene: A Density Functional Theory Study 掺硅富勒烯上的药物分子吸附:密度泛函理论研究
IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-06 DOI: 10.22146/ijc.84174
Yosephine Novita Apriati, Bambang Kristiawan, Nikmatul Jannah, A. Nugraheni, S. Sholihun
Density functional theory calculations were performed to study the interactions between the host material Si-doped fullerene and the drug molecules paracetamol, a pain and fever reducer, and hydroxyurea, a drug for leukemic treatment. All atoms were relaxed so that the atomic force was less than 5.0 × 10−3 eV/Å. Structural and electronic properties, such as adsorption energy, formation energy, and charge transfer, were calculated. Results showed that Si-doped fullerene had more negative adsorption energy and lower formation energy than undoped fullerene, indicating that drug molecules could be chemisorbed in Si-doped fullerene. These results contribute to the future drug delivery application.
密度泛函理论计算研究了宿主材料掺杂矽的富勒烯与药物分子扑热息痛(一种止痛退烧药)和羟基脲(一种治疗白血病的药物)之间的相互作用。所有原子都被放松,使原子力小于 5.0 × 10-3 eV/Å。对吸附能、形成能和电荷转移等结构和电子特性进行了计算。结果表明,与未掺杂富勒烯相比,掺杂硅的富勒烯具有更高的负吸附能和更低的形成能,这表明药物分子可以在掺杂硅的富勒烯中发生化学吸附。这些结果有助于未来的药物输送应用。
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引用次数: 0
期刊
Indonesian Journal of Chemistry
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