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Retracted: A Paradigmatic Approach to Find Equal Sum Partitions of Zero-Divisors via Complete Graphs 撤回:通过完整图寻找零二维等和分区的范式方法
IF 3 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-13 DOI: 10.1155/2023/9856246
Journal of Chemistry
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引用次数: 0
In Silico, SwissADME, and DFT Studies of Newly Synthesized Oxindole Derivatives Followed by Antioxidant Studies 对新合成的吲哚衍生物进行硅学、SwissADME 和 DFT 研究,然后进行抗氧化研究
IF 3 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-12 DOI: 10.1155/2023/5553913
Abdur Rauf, Haroon Khan, Momin Khan, Ali Abusharha, Goncagül Serdaroğlu, Maria Daglia
The compounds were synthesized by refluxing 6-chlorooxindole with 2,3-dichlorobenzaldehyde and 2,6-dichlorobenzaldehyde in the presence of piperidine as a catalyst and characterized by spectroscopic analysis using 1H NMR, 13C NMR, and mass spectrometry as (E)-3-(2,3-dichlorobenzylidene)-6-chloroindolin-2-one (C-1) and (E)-3-(2,6-dichlorobenzylidene)-6-chloroindolin-2-one (C-2). Additionally, in silico ADME studies indicated that C-1 and C-2 with 1,1 rotatable bonds could have moderate water solubility and therefore could have the potential ability to cross the blood-brain barrier. Both showed high GI absorption, indicating that they are suitable for intestinal absorption while the compounds showed CYP1A2, CYP2C19, and CYP2C9 inhibition. The five drug-likeness criteria, which were Lipinski, Muegge, Ghose, Veber, and Egan, and the principles of drug-likeness are not violated by compounds C-1 and C-2. Also, the DFT computations were performed at the B3LYP level and at 6-311++G basis set to evaluate and support the obtained results from the experiment. The FMO results revealed that C-1 could likely prefer the intramolecular interactions rather than the intermolecular interactions, and vice versa for C-2. In addition, the NBO results indicated that the resonance interaction, especially the shift of electron to empty orbitals from lone pair electrons of nitrogen, would contribute to the stabilization of both compounds greatly. In DPPH assay, the compounds showed IC50 values of 37.390 and 34.676 μM, respectively. Similarly, in ABTS assay, the calculated IC50 values for the compounds were 25.381 and 33.706 μM, respectively. In short, these results provided a solid ground for further preclinical studies in quest of new effective therapeutic agents.
在哌啶作为催化剂的存在下,6-氯吲哚与 2,3-二氯苯甲醛和 2,6-二氯苯甲醛通过回流合成了这些化合物、13C NMR 和质谱分析表征为(E)-3-(2,3-二氯亚苄基)-6-氯吲哚啉-2-酮(C-1)和(E)-3-(2,6-二氯亚苄基)-6-氯吲哚啉-2-酮(C-2)。此外,硅学 ADME 研究表明,具有 1,1 可旋转键的 C-1 和 C-2 具有中等水溶性,因此可能具有穿过血脑屏障的潜在能力。这两种化合物都显示出较高的胃肠道吸收率,表明它们适合肠道吸收,同时这两种化合物还显示出对 CYP1A2、CYP2C19 和 CYP2C9 的抑制作用。化合物 C-1 和 C-2 没有违反五项药物相似性标准,即 Lipinski、Muegge、Ghose、Veber 和 Egan 以及药物相似性原则。此外,还在 B3LYP 水平和 6-311++G 基集上进行了 DFT 计算,以评估和支持实验所获得的结果。FMO 结果表明,C-1 可能更倾向于分子内相互作用而不是分子间相互作用,C-2 反之亦然。此外,NBO 结果表明,共振相互作用,特别是氮的孤对电子的电子转移到空轨道,将大大有助于这两种化合物的稳定。在 DPPH 试验中,两种化合物的 IC50 值分别为 37.390 和 34.676 μM。同样,在 ABTS 试验中,计算出的化合物 IC50 值分别为 25.381 和 33.706 μM。总之,这些结果为进一步开展临床前研究,寻找新的有效治疗药物提供了坚实的基础。
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引用次数: 0
A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications 用于有机太阳能电池和非线性光学应用的两种肼屈嗪衍生物的 DFT 和 TD-DFT 研究
IF 3 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-08 DOI: 10.1155/2023/2162991
Remi Nkeih Tamighang, Dodo Lydie Ajifack, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli, Charly Tedjeuguim Tsapi, Julius Numbonui Ghogomu
In recent years, organic molecules have been the subject of in-depth research studies using in silico methods for their applications in solar cells and photonic devices. This study reports a theoretical investigation of the organic solar cell (OSC) and nonlinear optical (NLO) properties of (E)-1-(phthalazin-1-yl)-1-[(pyridin-2-yl)ethylidene]hydralazine (PPEH) and 1-[2-(1-(pyridine-3- yl)ethylidene)hydrazinyl]phthalazine (PEHP). The density functional theory (DFT) and its time-dependent extension (TD-DFT) were employed with the B2PLYP, M06-2X, BP86, CAM-B3LYP, and B97-XD functionals, alongside the def2-tzvp and def2-tzvpp basis sets. Geometrical and Frontier molecular orbital (FMO) analyses were performed. Reactivity descriptors, open circuit voltage (Voc), energy driving force (∆ELL), light harvesting efficiencies (LHEs), NLO susceptibilities, and properties were also computed and discussed. The results show that PEPH and PPEH are good electron donor materials for organic solar cells as they possess high FMO energies, Vocs, ∆EL−Ls, and LHEs. Moreover, both molecules have static first and second hyperpolarizabilities as well as dynamic NLO responses that are on average 10 times greater than those of para-nitroaniline. PEPH and PPEH also exhibit properties such as second harmonic generation (SHG), electro-optic Pockels effect (EOPE), electric field-induced second harmonic generation (EFISHG), and optical Kerr effect (OKE). Indeed, these molecules are potential candidates for organic solar cells and NLO applications. Findings from this work may further accelerate the synthesis and development of green energy materials for optical solar cells and NLO applications in the future.
近年来,有机分子一直是利用硅学方法进行深入研究的主题,以促进其在太阳能电池和光子器件中的应用。本研究报告对(E)-1-(酞嗪-1-基)-1-[(吡啶-2-基)亚乙基]肼嗪(PPEH)和 1-[2-(1-(吡啶-3-基)亚乙基)肼基]酞嗪(PEHP)的有机太阳能电池(OSC)和非线性光学(NLO)特性进行了理论研究。研究采用了密度泛函理论(DFT)及其随时间变化的扩展(TD-DFT),包括 B2PLYP、M06-2X、BP86、CAM-B3LYP 和 B97-XD 函数,以及 def2-tzvp 和 def2-tzvpp 基集。还进行了几何和前沿分子轨道 (FMO) 分析。此外,还计算并讨论了反应性描述符、开路电压(Voc)、能量驱动力(ΔEL-L)、光收集效率(LHE)、NLO 感性和特性。结果表明,PEPH 和 PPEH 具有很高的 FMO 能量、Vocs、ΔEL-Ls 和 LHEs,是有机太阳能电池的良好电子供体材料。此外,这两种分子的静态第一和第二超极化率以及动态 NLO 反应平均比对硝基苯胺高 10 倍。PEPH 和 PPEH 还具有二次谐波发生(SHG)、电光波克尔斯效应(EOPE)、电场诱导二次谐波发生(EFISHG)和光学克尔效应(OKE)等特性。事实上,这些分子是有机太阳能电池和 NLO 应用的潜在候选分子。这项工作的发现可能会进一步加速未来用于光学太阳能电池和 NLO 应用的绿色能源材料的合成和开发。
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引用次数: 0
Synthesis, Antimicrobial Studies, and Molecular Docking Simulation of Novel Pyran, Pyrazole, and Pyranopyrazole Derivatives 新型吡喃、吡唑和吡喃吡唑衍生物的合成、抗菌研究和分子对接模拟
IF 3 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-07 DOI: 10.1155/2023/6623445
Mahmoud M. Abdelattey, Zeinab R. Farag, Anouar El Hassane, Moustapha E. Moustapha, Abdelmoneim A. Makhlouf, Ayman M. Yossef
A group of compounds containing pyran, pyrazole, and pyranopyrazole were synthesized (24) using a facile and convenient protocol. The structure of the synthesized compounds was elucidated by spectroscopic and elemental analysis. In vitro antimicrobial evaluation was also performed for all synthesized derivatives against human pathogenic bacterial strains such as Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa, and Bacillus subtilis using chloramphenicol as a reference. It was depicted that compounds 3d, 4b displayed a high degree of inhibition against Bacillus subtilis and Staphylococcus aureus. Compounds 2d, 4f and 2d, 4e, 4f, and 4e had high inhibition effects against Escherichia coli and Pseudomonas aeruginosa, respectively. The molecular docking study was performed against S. aureus bacteria to rationalize the binding affinities and the feasible modes of interaction with the active site of tyrosyl-tRNA synthetase. It was found that the synthesized compounds were well fit into the binding site of tyrosyl-tRNA synthetase. The obtained results were in good accordance with the experimental data. The data obtained were promising candidates for further development of novel heterocyclic scaffolds as therapeutics with high efficacy biomedical precursors.
采用简便易行的方法合成了一组含有吡喃、吡唑和吡喃吡唑的化合物(2-4)。通过光谱和元素分析,阐明了合成化合物的结构。此外,还以氯霉素为参照物,对所有合成的衍生物进行了体外抗菌评价,这些衍生物针对的是大肠杆菌、金黄色葡萄球菌、铜绿假单胞菌和枯草杆菌等人类致病细菌菌株。结果表明,化合物 3d、4b 对枯草杆菌和金黄色葡萄球菌有很强的抑制作用。化合物 2d、4f 和 2d、4e、4f 和 4e 分别对大肠杆菌和铜绿假单胞菌有较高的抑制作用。针对金黄色葡萄球菌进行了分子对接研究,以理顺与酪氨酸-tRNA 合成酶活性位点的结合亲和力和可行的相互作用模式。研究发现,合成的化合物与酪氨酸-tRNA 合成酶的结合位点非常吻合。所得结果与实验数据十分吻合。这些数据为进一步开发新型杂环支架作为高效生物医学前体治疗药物提供了可能。
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引用次数: 0
Research Progress in HIV and Mycobacterium tuberculosis Inhibitors Containing Sulfonamide Moiety 含磺酰胺分子的艾滋病毒和结核分枝杆菌抑制剂的研究进展
IF 3 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-07 DOI: 10.1155/2023/3601764
Christiana Abimbola Salubi
Numerous studies have reported significant results regarding the efficacy of sulfonamides against Mycobacterium tuberculosis and various HIV strains. This scientific paper provides an overview of the progress made over a decade of sulfonamides against HIV-1 and mycobacteria and its development against extremely drug-resistant (XDR) and multidrug-resistant strains. The reviewed study offers novel insights into the structural design and structure-activity relationship (SAR) of sulfonamides that are effective and less toxic in combating HIV, Mycobacterium tuberculosis, and multidrug resistance.
关于磺胺类药物对结核分枝杆菌和各种艾滋病毒菌株的疗效,许多研究都取得了重大成果。这篇科学论文概述了十多年来磺胺类药物在抗 HIV-1 和分枝杆菌方面取得的进展,以及针对极度耐药(XDR)和多重耐药菌株的开发情况。综述的研究为磺胺类药物的结构设计和结构-活性关系(SAR)提供了新的见解,这些药物在抗击 HIV、结核分枝杆菌和多重耐药菌株方面有效且毒性较低。
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引用次数: 0
Facile Synthesis of Ethyl Acetate over ZrO2.TiO2 Mixed Oxide Supported Vanadium Boasted Phosphomolybdic Acid Catalyst at Room Temperature ZrO2催化合成乙酸乙酯。TiO2混合氧化物负载钒在室温下具有磷酸钼酸催化剂
IF 3 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-06 DOI: 10.1155/2023/8888165
Balaga Viswanadham
Initially, mixed oxide of ZrO2.TiO2 support was synthesized by the sol-gel method, and then after vanadium was incorporated, phosphomolybdic acid (VPMA) was synthesized by the hydrothermal method. VPMA supported on ZrO2.TiO2 support of various VPMA loadings that were synthesized by the impregnation method. The structure, surface area, acidity, and morphology of the materials were analysed by X-ray diffraction, BET surface area, ammonia TPD studies, and SEM analysis, respectively. The XRD result shows crystallites of zirconia, titania, and Keggin ion of VPMA catalysts, and also, below 20 wt% of VPMA loading, crystallites of Keggin ion are not observed. BET surface area analysis reveals that increase of VPMA loading, surface area was sharply declined at higher loadings. Ammonia TPD analysis finds that acidity is inclined with VPMA loadings. SEM studies reveal that bulk formation of the active phase is observed at higher loadings. Esterification of acetic acid was tested over VPMA/ZrO2.TiO2 catalyst that exhibited higher activity during reaction than pure VPMA catalyst. These findings were well correlated with surface area and acidity loadings.
最初,混合氧化物ZrO2。采用溶胶-凝胶法制备TiO2载体,加入钒后采用水热法制备磷酸钼酸(VPMA)。ZrO2支持VPMA。采用浸渍法制备了不同负载VPMA的TiO2载体。通过x射线衍射、BET比表面积、氨TPD研究和SEM分析,分别对材料的结构、比表面积、酸度和形貌进行了分析。XRD结果表明,VPMA催化剂中存在氧化锆、二氧化钛和Keggin离子的结晶,且在VPMA负载低于20%时,未观察到Keggin离子的结晶。BET比表面积分析表明,随着VPMA负荷的增加,比表面积急剧下降。氨TPD分析发现,酸度随VPMA负荷的增加而增加。扫描电镜研究表明,在较高的载荷下观察到活性相的大块形成。在VPMA/ZrO2上测试了乙酸的酯化反应。TiO2催化剂在反应过程中表现出比纯VPMA催化剂更高的活性。这些发现与表面面积和酸度负荷密切相关。
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引用次数: 0
Development of Modified-Release Diclofenac Sodium Capsules Using Blends of Pectin-Clay Multiparticulate Hybrid Systems as Release Retardants 以果胶-粘土多颗粒混合体系为缓释剂的双氯芬酸钠缓释胶囊的研制
IF 3 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-12-05 DOI: 10.1155/2023/8384739
Ofosua Adi-Dako, Frederick William Akuffo Owusu, Isaac Yaw Attah, Doris Kumadoh, Prince George Acquah Jnr, Issaka Nelson, Nii Odartey Hutton-Mills, Karen Yaa Yeboaa Obese, Joseph Adusei Sarkodie, Benoit Banga N’guessan, Awo Afi Kwapong, Christina Osei-Asare, Emmanuel Adase, Mary-Ann Archer
A combination of inorganic and organic hybrid systems is of high research interest as they provide novel hybrid systems for the improvement of existing properties, overcoming limitations of the parent materials, and for the optimization of their controlled release potential. This study sorted to develop and pharmaceutically assess the release profile of diclofenac sodium using cocoa pod husk (CPH) blended with different proportions of either talc or bentonite as multiparticulate composite release modifiers. Preformulation investigations of the multiparticulate hybrid systems included pH, swelling index, moisture content, elemental contents, and flow properties. The FTIR was also used to investigate the compatibilities between pectin and bentonite (PB), pectin and talc (PT), and diclofenac and pectin-talc (DPT), as well as diclofenac and pectin-bentonite (DPB). The diclofenac content, uniformity of the weight of capsules, in vitro drug release, and the kinetics and mechanism of release of diclofenac from the hybrid systems were also investigated using mathematical models. The pectin yield was 23.3%, with the water-holding capacities of pectin-talc (PT) and pectin-bentonite (PB) hybrid systems being 6.4% and 5.0%, respectively. The swelling indices of PT and PB were 110.0 and 130.0 in 0.1 M HCL at pH 1.2 and 130.0 and 149.0 in phosphate buffer at pH 6.8, respectively. This system was also found to exhibit excellent flow properties, and there were no diclofenac-excipient interactions. All formulated batches passed the pharmacopoeial and nonpharmacopoeial tests. They also demonstrated controlled release properties via different release kinetics and mechanisms. This study shows that the pectin-talc and pectin-bentonite multiparticulate composites could be used as release modifiers in pharmaceutical preparations.
无机和有机杂化体系的结合具有很高的研究价值,因为它们提供了一种新的杂化体系,可以改善现有的性能,克服母体材料的局限性,并优化其控释电位。本研究将可可豆荚壳(CPH)与不同比例的滑石粉或膨润土混合作为多颗粒复合释放改性剂,开发双氯芬酸钠的释放特性并进行药物评价。多颗粒混合体系的配制前研究包括pH值、膨胀指数、水分含量、元素含量和流动特性。利用红外光谱研究了果胶与膨润土(PB)、果胶与滑石(PT)、双氯芬酸与果胶-滑石(DPT)、双氯芬酸与果胶-膨润土(DPB)的相容性。采用数学模型考察了双氯芬酸含量、胶囊质量均匀性、体外释放度、双氯芬酸释放动力学和释放机制。果胶产率为23.3%,果胶-滑石(PT)和果胶-膨润土(PB)混合体系的持水量分别为6.4%和5.0%。在pH为1.2的0.1 M HCL溶液中,PT和PB的溶胀指数分别为110.0和130.0,在pH为6.8的磷酸盐缓冲液中,PT和PB的溶胀指数分别为130.0和149.0。该体系也被发现具有良好的流动特性,并且没有双氯芬酸与赋形剂的相互作用。所有制剂批次均通过药典和非药典试验。它们还通过不同的释放动力学和机制展示了控释特性。研究表明,果胶-滑石复合材料和果胶-膨润土复合材料可作为药物制剂的释放调节剂。
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引用次数: 0
Retracted: Mechanical Performance Analysis of Steel Beam-Column Joints in Fabricated Multirise Steel Structures after Fire 撤回:火灾后多层钢结构中钢梁与钢柱连接处的机械性能分析
IF 3 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-11-29 DOI: 10.1155/2023/9768184
Journal of Chemistry
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引用次数: 0
Retracted: Design of Noise-Reducing Two-Stage Cage Control Valve and Its Fluid Characteristics and Cavitation Study 撤回:降噪双级笼式控制阀的设计及其流体特性和气蚀研究
IF 3 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-11-29 DOI: 10.1155/2023/9807940
Journal of Chemistry
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引用次数: 0
Retracted: Damage of Green Synthetic Cement Slurry to Clastic Rock Reservoir 撤回:绿色合成水泥浆对碎屑岩储层的损害
IF 3 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2023-11-29 DOI: 10.1155/2023/9864546
Journal of Chemistry
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引用次数: 0
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Journal of Chemistry
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