Indonesian Journal of Chemistry最新文献

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Synthesis, Characterization and Breast Anti-cancer Activity of Iron(II), Cobalt(II), Nickel(II) and Copper(II) Complexes with a Hexadentate Schiff Base Ligand Derived from 2,5-Dihydroxy-1,4-benzoquinone with 5-Amino-2-methylphenol 铁(II)、钴(II)、镍(II)和铜(II)与由 2,5-二羟基-1,4-苯醌和 5-氨基-2-甲基苯酚衍生的六价席夫碱配体的配合物的合成、表征和乳腺癌活性
IF 0.9
Indonesian Journal of Chemistry Pub Date : 2023-12-06 DOI: 10.22146/ijc.85611
Riyam Baqer Ibrahim, S. T. Saad
{"title":"Synthesis, Characterization and Breast Anti-cancer Activity of Iron(II), Cobalt(II), Nickel(II) and Copper(II) Complexes with a Hexadentate Schiff Base Ligand Derived from 2,5-Dihydroxy-1,4-benzoquinone with 5-Amino-2-methylphenol","authors":"Riyam Baqer Ibrahim, S. T. Saad","doi":"10.22146/ijc.85611","DOIUrl":"https://doi.org/10.22146/ijc.85611","url":null,"abstract":"The complexes of Fe(II), Co(II), Ni(II), and Cu(II) Schiff base ligand derived from 2,5-dihydroxy-1,4-benzoquinone and 5-amino-2-methylphenol were synthesized. The ligand was synthesized by the reaction between the mentioned ketone and amine in 1:2 molar ratio, respectively. The four metal complexes were synthesized by refluxing the ligand with the related metal(II) chloride salts. The synthesized compounds were characterized using FTIR spectroscopy, UV-visible, 1H-NMR, conductivity, atomic absorption, magnetic susceptibility, and thermogravimetric analysis. According to the results, the chelation between metals and ligand occurs with the imine groups and the deprotonated hydroxyl groups of 2,5-dihydroxy-1,4-benzoquinone and 5-amino-2-methylphenol in the ligand. The conductivity test of the four complexes shows the non-electrolytic nature of them. The magnetic susceptibility values of Fe(II), Co(II), Ni(II), and Cu(II) complexes are 4.20, 4.11, 2.97, and 2.34 B.M, respectively. The thermogravimetric and atomic absorption analyses suggest the general chemical formula for the complexes is [M2(L)(H2O)6]. In addition, the ligand and one of its metal complexes (Co(II) complex) were examined against breast cancer cells, and they gave the IC50 of 101.24 and 129.2 µg/mL, respectively. This result suggests that Co(II) complex is a better anti-cancer agent in comparison with the ligand.","PeriodicalId":13515,"journal":{"name":"Indonesian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138984309","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Green Approach of Cerium Oxide Nanoparticle and Its Application for Photo-degradation of Phenol Dye 氧化铈纳米粒子的绿色方法及其在光降解苯酚染料中的应用
IF 0.9
Indonesian Journal of Chemistry Pub Date : 2023-12-06 DOI: 10.22146/ijc.81657
Gusliani Eka Putri, S. Arief, A. H. Ritonga, Wiya Elsa Fitri, Eliza Arman, Arniat Christian Telaumbanu, Rahmi Novita Yusuf
{"title":"The Green Approach of Cerium Oxide Nanoparticle and Its Application for Photo-degradation of Phenol Dye","authors":"Gusliani Eka Putri, S. Arief, A. H. Ritonga, Wiya Elsa Fitri, Eliza Arman, Arniat Christian Telaumbanu, Rahmi Novita Yusuf","doi":"10.22146/ijc.81657","DOIUrl":"https://doi.org/10.22146/ijc.81657","url":null,"abstract":"The approach to the synthesis of cerium oxide nanoparticles (CeO2NPs) using plants as capping agents has been widely researched because of its eco-friendly, low-cost, simple, effective, and reusability. In this research, we used Moringa oleifera leaf extract-mediated CeO2NPs. CeO2NPs were characterized by XRD, FTIR, SEM, TEM, and DRS UV-vis. The photocatalytic activity of CeO2NPs was tested using a phenol dye concentration of 7 mg/L with variations in photocatalyst weight of 10, 20, 30, 40, 50, 60, 70, 80, 90, and 100 mg under UV irradiation, respectively, with time variations of 15, 30, 45, 60, 75, 90, 105, 120, 135, and 150 min. SEM and TEM morphology results showed that the CeO2NPs were spherical and agglomerated. The crystal structure is cubic, with a crystal size of 18 nm with a band gap of 2.87 eV. CeO2NPs showed high photo-degradation phenol dye of 94.45% under visible light in 120 min irradiation time. The results show that M. oleifera leaf extract could be as inexpensive and safe for synthesizing other metal oxide nanoparticles, potentially having applications in the biomedical and environmental fields.","PeriodicalId":13515,"journal":{"name":"Indonesian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138984450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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
Indonesian Journal of Chemistry Pub Date : 2023-12-06 DOI: 10.22146/ijc.80862
P. D. Ola, Michiaki Matsumoto
{"title":"Extraction of Au(III), Pt(IV), and Pd(II) from Aqueous Media with Deep Eutectic Solvent Dissolved in n-Heptane as Extractant","authors":"P. D. Ola, Michiaki Matsumoto","doi":"10.22146/ijc.80862","DOIUrl":"https://doi.org/10.22146/ijc.80862","url":null,"abstract":"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.","PeriodicalId":13515,"journal":{"name":"Indonesian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138984565","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Indonesian Journal of Chemistry Pub Date : 2023-12-06 DOI: 10.22146/ijc.77689
A. Purnomo, Alya Awinatul Rohmah, Weni Sri Ekowati, H. D. Rizqi, Asranudin Asranudin
{"title":"Involvement of Fenton Reaction on Biodecolorization and Biodegradation of Methylene Blue Dye by Brown Rot Fungi Daedalea dickinsii","authors":"A. Purnomo, Alya Awinatul Rohmah, Weni Sri Ekowati, H. D. Rizqi, Asranudin Asranudin","doi":"10.22146/ijc.77689","DOIUrl":"https://doi.org/10.22146/ijc.77689","url":null,"abstract":"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.","PeriodicalId":13515,"journal":{"name":"Indonesian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138983982","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Indonesian Journal of Chemistry Pub Date : 2023-12-06 DOI: 10.22146/ijc.82431
Nurmala Nurmala, A. Suratman, Suherman Suherman
{"title":"Glutaraldehyde Crosslinked Alginate-Chitosan Nanoparticles as Paracetamol Adsorbent","authors":"Nurmala Nurmala, A. Suratman, Suherman Suherman","doi":"10.22146/ijc.82431","DOIUrl":"https://doi.org/10.22146/ijc.82431","url":null,"abstract":"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.","PeriodicalId":13515,"journal":{"name":"Indonesian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138984698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Indonesian Journal of Chemistry Pub Date : 2023-12-06 DOI: 10.22146/ijc.84891
Meyliana Wulandari, Zahratussaadah Zahratussaadah, N. Nofrizal, Pandian Bothi Radja, Andreas Andreas
{"title":"Black Tea Waste as Corrosion Inhibitor for Carbon Steel in 0.5 M HCl Medium","authors":"Meyliana Wulandari, Zahratussaadah Zahratussaadah, N. Nofrizal, Pandian Bothi Radja, Andreas Andreas","doi":"10.22146/ijc.84891","DOIUrl":"https://doi.org/10.22146/ijc.84891","url":null,"abstract":"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. ","PeriodicalId":13515,"journal":{"name":"Indonesian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138983809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Indonesian Journal of Chemistry Pub Date : 2023-12-06 DOI: 10.22146/ijc.80667
M. Nurhadi, R. Kusumawardani, Teguh Wirawan, Sin Yuan Lai, Hadi Nur
{"title":"Synergistic Ti-Fe Oxides on Fishbone-Derived Carbon Sulfonate: Enhanced Styrene Oxidation Catalysis","authors":"M. Nurhadi, R. Kusumawardani, Teguh Wirawan, Sin Yuan Lai, Hadi Nur","doi":"10.22146/ijc.80667","DOIUrl":"https://doi.org/10.22146/ijc.80667","url":null,"abstract":"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.","PeriodicalId":13515,"journal":{"name":"Indonesian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138984585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Indonesian Journal of Chemistry Pub Date : 2023-12-06 DOI: 10.22146/ijc.84037
Suaad Abd Mahdi Abd Noor, A. M. Al-Shamari
{"title":"Preparation and Performance of ZnO and ZnO/MnO2 Nanostructures as Anode Electrodes in DSSCs","authors":"Suaad Abd Mahdi Abd Noor, A. M. Al-Shamari","doi":"10.22146/ijc.84037","DOIUrl":"https://doi.org/10.22146/ijc.84037","url":null,"abstract":"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.","PeriodicalId":13515,"journal":{"name":"Indonesian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138984596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Indonesian Journal of Chemistry 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
{"title":"Synthesis, Thermal, DFT Calculations, HOMO-LUMO, MEP, and Molecular Docking Analysis of New Derivatives of Imidazolin-4-Ones","authors":"Khedidja Merdja, C. Bendeddouche, Mokhtaria Drissi, Farah Chafika Kaouche, N. Medjahed, José Manuel Padrón, M. Debdab, M. Rahmouni, E. Belarbi","doi":"10.22146/ijc.87476","DOIUrl":"https://doi.org/10.22146/ijc.87476","url":null,"abstract":"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.","PeriodicalId":13515,"journal":{"name":"Indonesian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138983980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Indonesian Journal of Chemistry Pub Date : 2023-12-06 DOI: 10.22146/ijc.84174
Yosephine Novita Apriati, Bambang Kristiawan, Nikmatul Jannah, A. Nugraheni, S. Sholihun
{"title":"Drug-Molecule Adsorption onto Silicon-Doped Fullerene: A Density Functional Theory Study","authors":"Yosephine Novita Apriati, Bambang Kristiawan, Nikmatul Jannah, A. Nugraheni, S. Sholihun","doi":"10.22146/ijc.84174","DOIUrl":"https://doi.org/10.22146/ijc.84174","url":null,"abstract":"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.","PeriodicalId":13515,"journal":{"name":"Indonesian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138984322","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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