Journal of Chemistry最新文献

{"title":"Retracted: A Paradigmatic Approach to Find Equal Sum Partitions of Zero-Divisors via Complete Graphs","authors":"Journal of Chemistry","doi":"10.1155/2023/9856246","DOIUrl":"https://doi.org/10.1155/2023/9856246","url":null,"abstract":"<jats:p />","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"104 S110","pages":""},"PeriodicalIF":3.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138976928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In Silico, SwissADME, and DFT Studies of Newly Synthesized Oxindole Derivatives Followed by Antioxidant Studies","authors":"Abdur Rauf, Haroon Khan, Momin Khan, Ali Abusharha, Goncagül Serdaroğlu, Maria Daglia","doi":"10.1155/2023/5553913","DOIUrl":"https://doi.org/10.1155/2023/5553913","url":null,"abstract":"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<svg height=\"10.1524pt\" style=\"vertical-align:-0.04990005pt\" version=\"1.1\" viewbox=\"-0.0498162 -10.1025 11.7596 10.1524\" width=\"11.7596pt\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g transform=\"matrix(.0091,0,0,-0.0091,0,-5.741)\"></path></g><g transform=\"matrix(.0091,0,0,-0.0091,5.56,-5.741)\"><use xlink:href=\"#g50-43\"></use></g></svg> 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 <i>μ</i>M, respectively. Similarly, in ABTS assay, the calculated IC₅₀ values for the compounds were 25.381 and 33.706 <i>μ</i>M, respectively. In short, these results provided a solid ground for further preclinical studies in quest of new effective therapeutic agents.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"38 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138572726","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications","authors":"Remi Nkeih Tamighang, Dodo Lydie Ajifack, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli, Charly Tedjeuguim Tsapi, Julius Numbonui Ghogomu","doi":"10.1155/2023/2162991","DOIUrl":"https://doi.org/10.1155/2023/2162991","url":null,"abstract":"In recent years, organic molecules have been the subject of in-depth research studies using <i>in silico</i> 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 (<b>PPEH</b>) and 1-[2-(1-(pyridine-3- yl)ethylidene)hydrazinyl]phthalazine (<b>PEHP</b>). The density functional theory (DFT) and its time-dependent extension (TD-DFT) were employed with the B2PLYP, M06-2X, BP86, CAM-B3LYP, and <svg height=\"6.1673pt\" style=\"vertical-align:-0.2063904pt\" version=\"1.1\" viewbox=\"-0.0498162 -5.96091 8.42472 6.1673\" width=\"8.42472pt\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g transform=\"matrix(.013,0,0,-0.013,0,0)\"></path></g></svg> 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 (<i>V</i>_oc), energy driving force (∆<i>E</i>_{<i>L</i>−<i>L</i>}), light harvesting efficiencies (LHEs), NLO susceptibilities, and properties were also computed and discussed. The results show that <b>PEPH</b> and <b>PPEH</b> are good electron donor materials for organic solar cells as they possess high FMO energies, <i>V</i>_ocs, ∆<i>E</i>_{<i>L</i>−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 <i>para</i>-nitroaniline. <b>PEPH</b> and <b>PPEH</b> 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.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"51 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138553767","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Antimicrobial Studies, and Molecular Docking Simulation of Novel Pyran, Pyrazole, and Pyranopyrazole Derivatives","authors":"Mahmoud M. Abdelattey, Zeinab R. Farag, Anouar El Hassane, Moustapha E. Moustapha, Abdelmoneim A. Makhlouf, Ayman M. Yossef","doi":"10.1155/2023/6623445","DOIUrl":"https://doi.org/10.1155/2023/6623445","url":null,"abstract":"A group of compounds containing pyran, pyrazole, and pyranopyrazole were synthesized (<b>2</b>–<b>4</b>) using a facile and convenient protocol. The structure of the synthesized compounds was elucidated by spectroscopic and elemental analysis. <i>In vitro</i> antimicrobial evaluation was also performed for all synthesized derivatives against human pathogenic bacterial strains such as <i>Escherichia coli</i>, <i>Staphylococcus aureus</i>, <i>Pseudomonas aeruginosa</i>, and <i>Bacillus subtilis</i> using chloramphenicol as a reference. It was depicted that compounds <b>3d</b>, <b>4b</b> displayed a high degree of inhibition against <i>Bacillus subtilis</i> and <i>Staphylococcus aureus</i>. Compounds <b>2d</b>, <b>4f</b> and <b>2d</b>, <b>4e</b>, <b>4f</b>, and <b>4e</b> had high inhibition effects against <i>Escherichia coli</i> and <i>Pseudomonas aeruginosa</i>, respectively. The molecular docking study was performed against <i>S. aureus</i> 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.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"156 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2023-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138548183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research Progress in HIV and Mycobacterium tuberculosis Inhibitors Containing Sulfonamide Moiety","authors":"Christiana Abimbola Salubi","doi":"10.1155/2023/3601764","DOIUrl":"https://doi.org/10.1155/2023/3601764","url":null,"abstract":"Numerous studies have reported significant results regarding the efficacy of sulfonamides against <i>Mycobacterium tuberculosis</i> 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, <i>Mycobacterium tuberculosis</i>, and multidrug resistance.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"20 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2023-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138548180","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Facile Synthesis of Ethyl Acetate over ZrO2.TiO2 Mixed Oxide Supported Vanadium Boasted Phosphomolybdic Acid Catalyst at Room Temperature","authors":"Balaga Viswanadham","doi":"10.1155/2023/8888165","DOIUrl":"https://doi.org/10.1155/2023/8888165","url":null,"abstract":"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.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"1 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138534112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of Modified-Release Diclofenac Sodium Capsules Using Blends of Pectin-Clay Multiparticulate Hybrid Systems as Release Retardants","authors":"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","doi":"10.1155/2023/8384739","DOIUrl":"https://doi.org/10.1155/2023/8384739","url":null,"abstract":"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, <i>in vitro</i> 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.","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"2 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2023-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138534105","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Retracted: Mechanical Performance Analysis of Steel Beam-Column Joints in Fabricated Multirise Steel Structures after Fire","authors":"Journal of Chemistry","doi":"10.1155/2023/9768184","DOIUrl":"https://doi.org/10.1155/2023/9768184","url":null,"abstract":"<jats:p />","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"1 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139213551","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Retracted: Design of Noise-Reducing Two-Stage Cage Control Valve and Its Fluid Characteristics and Cavitation Study","authors":"Journal of Chemistry","doi":"10.1155/2023/9807940","DOIUrl":"https://doi.org/10.1155/2023/9807940","url":null,"abstract":"<jats:p />","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"97 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139211829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Retracted: Damage of Green Synthetic Cement Slurry to Clastic Rock Reservoir","authors":"Journal of Chemistry","doi":"10.1155/2023/9864546","DOIUrl":"https://doi.org/10.1155/2023/9864546","url":null,"abstract":"<jats:p />","PeriodicalId":15348,"journal":{"name":"Journal of Chemistry","volume":"19 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139211899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}