ChemistrySelect最新文献

{"title":"Design of AIE-active Schiff-bases: Mechanochromic, Thermochromic and Sensing Studies","authors":"Mahraj Din Malla,&nbsp;Asif A. Malik,&nbsp;Aadil A. Ahangar,&nbsp;Somnath Dey,&nbsp;Nandini Sharma,&nbsp;D. Amilan Jose,&nbsp;Deepak Chopra,&nbsp;Dr. Aijaz A. Dar","doi":"10.1002/slct.202404488","DOIUrl":"https://doi.org/10.1002/slct.202404488","url":null,"abstract":"<p>There is a notable shift toward organic functional materials for their advantages in terms of availability, processability and biodegradability. Solid-state organic emitters, though rare, are fascinating with diverse range of applications. In this work we utilize crystal engineering principles to design Schiff bases <b>1</b> and <b>2</b>, to realize solid state emission and its tuning. The products have been characterized and studied through crystallographic, Hirshfeld, and optical studies. Structural studies validate crystallization of <b>1</b> and <b>2</b> with a molecule of methanol and water, respectively, and their packing is predominantly aided by solvent assisted hydrogen bonding, while the π-π stacking interactions are absent. Crystalline solids are emissive: <b>1</b> (<i>λ</i> _max 474 nm, <i>τ</i> 0.35 ± 0.04 ns) and <b>2</b> (481 nm, 1.80 ± 0.07 ns) and aggregation induced emission (AIE) active. Mechano and thermo-fluorochromic responses of the products are attributed to phase changes triggered by grinding and desolvation, respectively. The nonemissive solutions of <b>1</b> and <b>2</b> detect presence of Pb(II) /Hg(II) through emission turn-on, with limit of detection (LOD) values in the range of 0.0017–0.0022 ppb, while picric acid sensing is reported by their AIE luminogen (AIEgen) forms with LOD values of 0.0017 ppb and 0.0034 ppb, respectively.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674177","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 of Novel Phenylalanine Carboxamides Derivatives Bearing Sulfonamides Functionality and Their Molecular Docking, In Vitro Antimalarial, and Antioxidant Properties","authors":"Chinwendu Faustina Achilonu,&nbsp;Uchechukwu Christopher Okoro,&nbsp;Matthew Chilaka Achilonu,&nbsp;Samson Chinekwu Onoyima","doi":"10.1002/slct.202403267","DOIUrl":"https://doi.org/10.1002/slct.202403267","url":null,"abstract":"<p>A new series of phenylalanine-derived carboxamides with sulfonamide functionality is designed, synthesized, and assessed for their in silico studies, in vitro antimalarial, and antioxidant activities. The interaction of 4-nitrobenzene sulfonyl chloride with phenylalanine in a basic aqueous solution yielded an intermediate ((4-nitrophenyl)sulfonyl)phenylalanine. The reaction of various cyclic amines with the intermediate, utilizing phenylboronic acid as the coupling agent, yielded the carboxamides derivatives. The derived-carboxamides passed in silico test and fulfilled all the allowed ranges for molecular descriptors. Optimization was achieved before compounds were deployed as ligands in molecular docking studies using density functional theory utilizing the functional B3LYP and the basis set 6–31G**. The docking experiments were done on the active site of FKBP35 binding domain of <i>Plasmodium falciparum</i> for antimalarial impact whereas that of antioxidants was performed on the active site of PDB ID:IXAN. The computational antimalarial and antioxidant study demonstrated that the compounds displayed a high binding affinity with the target protein residues via hydrogen bonding, π-π, π-alkyl, π-sigma, and π-cation bonding interactions. Additionally, the new compounds were evaluated for in vitro antimalarial and antioxidant properties. The screening findings suggest that the new compounds exhibit effective antimalarial and antioxidant action compared to traditional medicines.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202403267","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674237","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Antitrypanosomal Potential of Chalcone-Based Ursolic Acid Derivatives via Ligand-Based Virtual Screening, DMPK Analyses, Molecular Dynamics Simulation, and MM/GBSA Binding Energy","authors":"João Victor Serra Nunes,&nbsp;Matheus Nunes da Rocha,&nbsp;Victor Moreira de de Oliveira,&nbsp;Caio Henrique Alexandre Roberto,&nbsp;Hélcio Silva dos Santos,&nbsp;Emmanuel Silva Marinho,&nbsp;Márcia Machado Marinho,&nbsp;Alice Maria Costa Martins","doi":"10.1002/slct.202402673","DOIUrl":"https://doi.org/10.1002/slct.202402673","url":null,"abstract":"<p>Chagas disease, caused by the protozoan parasite <i>Trypanosoma cruzi</i> and transmitted mainly by triatomine insects, represents a significant challenge to public health, especially in impoverished regions. Current treatments, such as benznidazole and nifurtimox, have limitations, including serious side effects and reduced efficacy in the chronic phase. This work aims to evaluate the antitrypanosomal activity of ursolic acid-derived chalcones (UACD) using a ligand-based virtual screening approach. To this end, a series of independent molecular docking simulations were carried out (via AutoDock Vina code) with the parasite proliferation cycle enzymes TcGAPDH and cruzain. The most favorable candidates underwent drug metabolism and pharmacokinetics (DMPK) analyses and molecular dynamics (MD) simulations to estimate the pharmacokinetic and pharmacodynamic profile. Molecular docking simulations showed that the UACD derivatives showed better specificity for the TcGAPDH enzyme, emphasizing the ursolic acid and UACD3 derivatives (affinity energy = −9.4 kcal/mol for each). The DMPK prediction showed that the derivatives present viable apparent permeability (<i>P</i>_app) that promotes an excellent absorbed fraction (in 10⁻⁶ cm/s). MD simulations showed that the UACD3 derivative showed better free energy when binding to the TcGAPDH enzyme (−13.27 ± 1.87 kcal/mol) and interacting with the active site residues Cys166 and Thr167. However, both ligands appear to be alternative therapies in treating Chagas disease.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674238","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":"Correction to “Synthesis, Spectral Analysis and Molecular Docking Investigation of Thiadiazole Based Sulfonamide Derivatives: An Effective Approach Toward Alzheimer's Disease”","authors":"Shoaib Khan,&nbsp;Rafaqat Hussain,&nbsp;Yousaf Khan,&nbsp;Tayyiaba Iqbal,&nbsp;Yameena Tahir,&nbsp;Abdul Hafeez,&nbsp;Hany W. Darwish,&nbsp;Muhammad Adnan","doi":"10.1002/slct.202405170","DOIUrl":"https://doi.org/10.1002/slct.202405170","url":null,"abstract":"<p>In the published version of the paper “Synthesis, spectral analysis and molecular docking investigation of thiadiazole based sulfonamide derivatives: an effective approach toward Alzheimer's disease” (https://doi.org/10.1002/slct.202401473), we neglected to include the following acknowledgment by mistake.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202405170","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cutting-Edge Strategies and Advancements for Combating Synthetic Polymer Pollution in Various Environmental Samples: A Review","authors":"Samreen Sajad,&nbsp;Bharat Kumar Allam,&nbsp;Sushmita Banerjee,&nbsp;M. Z. A. Yahya,&nbsp;Nor Mas Mira Abd Rahman,&nbsp;Pramod Kumar Singh","doi":"10.1002/slct.202402408","DOIUrl":"https://doi.org/10.1002/slct.202402408","url":null,"abstract":"<p>Plastic debris is unavoidably released into the ecosystems, and their physicochemical and mechanical qualities deteriorate when exposed to the environment. This, ultimately, leads to the generation of tiny fragments of plastic, which are known as nanoplastics (&lt;1000 nm) and microplastics (&lt;5 mm). Over the past few years, the pollution of synthetic polymers has been reported in almost all the compartments of the environment across the globe. It is regarded as a hazard to both human health and natural systems. In addition, synthetic polymers act as vectors for contaminants as they can adsorb and accumulate contaminants from seawater. The accumulation of plastic waste in the environment and its widespread presence have drawn the attention of policymakers and the public. This global issue has led to the creation of numerous remediation solutions by innovators in previous decades, either to clear up old waste or to stop plastic from entering the various matrices of the environment. This review focused on the extensive scientific research available on effective techniques for removing plastic debris to promote positive action and progress in this important area. Despite the various challenges, these techniques offer vital opportunities, from increasing awareness to enhancing environmental quality. Further, the article has been enriched by incorporating bibliometric data that illustrates the widely used methods for removing microplastics from various environmental matrices. According to the data analysis, numerous remediation techniques have been developed to date (2010 and 2024). These techniques encompass various approaches, among which the chemical-based methods enjoy more success. This success can be attributed to the diverse advantages offered by chemical-based methods over other remediation techniques. Much research is now focused on overcoming the disadvantages and developing more efficient and environmentally sound technologies.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666003","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":"Sulfamic Acid Catalyzed One-Pot Three-Component Synthesis of Spiro-Oxindole Fused Dihydroquinazolinone Derivatives in Aqueous Medium","authors":"Bubun Banerjee,&nbsp;Aditi Sharma,&nbsp;Anu Priya,&nbsp;Arvind Singh,&nbsp;Manmeet Kaur","doi":"10.1002/slct.202403948","DOIUrl":"https://doi.org/10.1002/slct.202403948","url":null,"abstract":"<p>A simple, efficient, and straightforward protocol has been developed for the synthesis of spiro-oxindole fused dihydroquinazolinone derivatives from one-pot three-component reactions of isatoic anhydride, various primary anilines, and substituted isatins using a catalytic amount of sulfamic acid as an organocatalyst in water under refluxed conditions. All the synthesized compounds were formed within just 2 h and isolated pure by simple filtration with excellent yields (89%–94%). Gram scale production, use of commercially available low-cost organocatalyst, green solvent, reusability of the medium, one-pot three-component reaction strategy, no column chromatography, and high atom economy are some of the major benefits of this newly developed protocol.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665999","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":"Design, Synthesis, and Molecular Docking Analysis of 4-Quinolone-2-Carboxylic Acid Derivatives as Antimicrobial Agents","authors":"Ekta Verma,&nbsp;Shweta Mishra,&nbsp;Mahendra Kumar Pal,&nbsp;Shailendra Patil,&nbsp;Asmita Gajbhiye","doi":"10.1002/slct.202403704","DOIUrl":"https://doi.org/10.1002/slct.202403704","url":null,"abstract":"<p>Quinolones represent a class of potent antibacterial agents that primarily function by inhibiting bacterial topoisomerases and DNA gyrase. A crucial feature of their structure is a carboxylic acid group at the C-3 position, which facilitates interaction with the active sites of these enzymes. Since the mid-20th century, the emergence and proliferation of antimicrobial resistance (AMR) have posed significant challenges in society, necessitating the development of novel therapeutic agents. In this context, a new series of quinolone derivatives has been designed and synthesized based on transtorine. All synthesized compounds were tested against both Gram-positive and Gram-negative bacteria, as well as three fungal strains. Among the new compounds, <b>5a</b>, <b>5d</b>, and <b>5f</b> demonstrated superior activity against Gram-negative bacteria, with <b>5a</b> showing notable effectiveness against <i>P. aeruginosa</i> compared to ciprofloxacin and norfloxacin. However, none of the compounds exhibited activity against fungal strains. Molecular docking studies revealed that compound <b>5a</b> inhibited five bacterial proteins, primarily targeting bacterial cell wall synthesis. Additionally, ADMET parameters indicated that the promising compounds are suitable for oral administration with limited penetration across the blood–brain barrier compared to existing standards. This research indicates a potential pathway for developing new quinolone-based antibiotics in the fight against AMR.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666128","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":"Unlocking the Potential of Nanocellulose: Transforming Cellulose Into a Sustainable Resource for Innovative Applications","authors":"Guruprasad R. Mavlankar,&nbsp;Minakshi N. Bhatu,&nbsp;Prajakta P. Baikar,&nbsp;Dr. Shubhangi P. Patil","doi":"10.1002/slct.202402065","DOIUrl":"https://doi.org/10.1002/slct.202402065","url":null,"abstract":"<p>Since cellulose is the most common biopolymer in the world, there has been a lot of interest in its nanoscale version called nanocellulose due to the growing demand for sustainable products. To validate nanocellulose as a key component in the shift to a bio-based economy, this review provides a thorough and critical assessment of the valorization of cellulose into nanocellulose, highlighting its unique properties, cutting-edge extraction methods, surface modifications, and multiple applications. The study thoroughly compares nanocellulose with other natural and synthetic polymers, in contrast to earlier research, emphasizing the latter's inferior mechanical qualities, biocompatibility, and adaptability. In addition, we discuss recent developments in surface modification and extraction techniques that improve the performance of nanocellulose in high-impact applications like medication administration, electronics, packaging, and environmental remediation. This analysis demonstrates the economic and sustainability potential of nanocellulose and suggests strategic options for future research by summarizing recent advances and identifying research gaps. Our study shows that turning cellulose into nanocellulose is valuable not just as a research project but also as a critical first step in creating long-lasting materials to deal with the pressing issues of the twenty-first century.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666000","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":"Heat Treatment of PTFE/PDMS/Nano-silica Deposited Layer for Preparation of Superhydrophobic Coating with Anti-corrosion, Anti-scaling, and Anti-fouling Properties","authors":"Zichao Yin,&nbsp;Zhenhua Sun,&nbsp;Junyi Li,&nbsp;Haigang Zhou,&nbsp;Jingjing Qi,&nbsp;Weidong Wang","doi":"10.1002/slct.202404251","DOIUrl":"https://doi.org/10.1002/slct.202404251","url":null,"abstract":"<p>PTFE-based superhydrophobic coatings have received increasing research and the fabricated coatings exhibited excellent anti-corrosion, anti-scaling, anti-fouling, and anti-icing properties. In order to further enhance the hydrophobicity of PTFE coating, a PTFE-based coating consisted of nano-silica and polydimethylsiloxane (PDMS) was fabricated by deposition coating and annealing treatment. The water contact angle and sliding angle of the coating achieved 160.65° and 3.02°, respectively, demonstrating it possessed superhydrophobic property. Due to its excellent surface feature, the coating exhibited resistance to milk, coffee, and mud water, and could be easily cleaned by water flow. Besides, the water droplet on the coating had a longer freezing time and the ice droplet could be easily removed from the coating. Ascribed to the abundant nonpolar groups and the air cushion formed under water, the prepared coating had outstanding anti-scaling and anti-corrosion properties. The electrochemical impedance of the steel plate with the coating (above 9000 Ω·cm²) increased by two orders of magnitude compared with the non-coating one (78.2 Ω·cm²), and the anti-scaling rates of the coating towards BaSO₄ and SrSO₄ were all above 80%. It is promising that the coating will be a competitive candidate in many application fields.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666002","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":"The Effects of Coagulation on Adsorption of Micropollutants in Waste Water Treatment Plants","authors":"Kadir Özdemir","doi":"10.1002/slct.202403043","DOIUrl":"https://doi.org/10.1002/slct.202403043","url":null,"abstract":"<p>In this study, the potential positive or negative effects of the coagulation process during the adsorption of micropollutants were investigated in treated waste water. Single-walled carbon nanotubes (SWCNTs) were employed as adsorbents in batch adsorption processes. Alum was used as a coagulant in batch coagulation experiments carried out in the laboratory to coagulate water samples obtained from effluents at the advanced biological wastewater treatment plant in the center of Zonguldak (ZWWTP), Turkey. The ultrafiltration process (UF) was used to demonstrate the importance of the dissolved organic matter content (DOM) for the removal of micropollutants by coagulation and adsorption. Consequently, coagulation was found to be effective in the removal of hydrophobic organics, that is, DOM fractions with molecular weights of 5 kDa and 1–3 kDa, while adsorption with SWCNT was effective in the removal of hydrophilic organics (&lt;1 kDa). SWCNT adsorption was effective for the removal of carbamazepine, diclofenac, and triclosan in combined treatment steps. Furthermore, the removal of carbamazepine, diclofenac, and triclosan was above 90% with SWCNT adsorption before coagulation. It was concluded that the significant correlation between micropollutant removal and the reduction in UV₂₅₄ is attributed to the general non-selectivity of adsorption on the SWCNTs surface. Micropollutants and UV₂₅₄ absorbing compounds adsorb simultaneously. It can be reasonably deduced that a high/low adsorptive removal of a specific micropollutant is typically accompanied by a high/low removal of UV₂₅₄-absorbing substances. Even though the majority of micropollutants also absorb UV₂₅₄, their concentrations in municipal wastewater are insignificant in comparison to the overall UV₂₅₄ measurements. Hence, correcting the actual UV₂₅₄ measurements of the combined treatment for removal by coagulation produces adsorptive UV₂₅₄ removal. In other words, if the removal of UV₂₅₄ by coagulation is already known, the actual UV₂₅₄ measurements obtained in a combined treatment step can be adjusted to produce UV₂₅₄ removal by SWCNT adsorption. Therefore, UV₂₅₄ can be used as a control parameter for carbamazepine, diclofenac, and triclosan removal and SWCNT dosing control utilizing differential U_V254 measurements can be implemented.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666020","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}