ChemistryOpen最新文献_第2页

Computational Approaches for PPARγ Inhibitor Development: Recent Advances and Perspectives. PPARγ抑制剂开发的计算方法：最新进展和展望。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-05-06 DOI: 10.1002/open.202500087

Ayanda M Magwenyane, Hezekiel M Kumalo

{"title":"Computational Approaches for PPARγ Inhibitor Development: Recent Advances and Perspectives.","authors":"Ayanda M Magwenyane, Hezekiel M Kumalo","doi":"10.1002/open.202500087","DOIUrl":"https://doi.org/10.1002/open.202500087","url":null,"abstract":"The development of peroxisome proliferator-activated receptor gamma (PPARγ) inhibitors has attracted significant interest for treating metabolic disorders, cancer, and inflammatory diseases. This review highlights the crucial role of computational modelling in advancing PPARγ inhibitor development, emphasizing how these techniques streamline the identification, optimization, and evaluation of new drug candidates. Key methods include molecular docking, QSAR, and molecular dynamics simulations, which enhance the efficiency and accuracy of inhibitor design. Computational modelling has deepened our understanding of PPARγ binding mechanisms and conformational dynamics, allowing researchers to predict and optimize ligand-receptor complex stability. Despite these advancements, challenges remain, such as improving predictions of pharmacokinetic properties (ADME) to evaluate drug-like qualities. In conclusion, computational modelling has significantly enhanced PPARγ inhibitor discovery and development, offering new opportunities to address complex diseases. Continued refinement of these models, combined with experimental validation and emerging technologies, is crucial for overcoming current limitations and achieving successful clinical outcomes.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500087"},"PeriodicalIF":2.5,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143975241","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}

引用次数: 0

Revisiting Fused-Pyrrolo-1,10-Phenanthroline Derivatives: Novel Transformations and Stability Studies. 重述融合吡咯-1,10-菲罗啉衍生物：新的转化和稳定性研究。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-05-06 DOI: 10.1002/open.202400365

Cristina M Al Matarneh, Alina Nicolescu, Sergiu Shova, Mircea Apostu, Razvan Puf, Francesca Mocci, Aatto Laaksonen, Ionel I Mangalagiu, Ramona Danac

引用次数: 0

Assembly of Detergents with Highly Branched Dicarboxylate Clamps for Membrane Protein Studies. 用于膜蛋白研究的高支链二羧酸螯合剂的组装。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-05-06 DOI: 10.1002/open.202500122

Kim-Anh Nguyen, Pierre Falson, Ahcène Boumendjel

引用次数: 0

Synthesis, Structure, and Properties of Polyhydroxybutyrate Derived from Azotobacter Vinelandii N-15. 固氮菌Vinelandii N-15衍生聚羟基丁酸酯的合成、结构和性质。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-05-06 DOI: 10.1002/open.202500150

Yang Liu, Dongwei Li, Xianghai Ran, Wei Nie, Ihor Semeniuk, Nataliia Koretska

{"title":"Synthesis, Structure, and Properties of Polyhydroxybutyrate Derived from Azotobacter Vinelandii N-15.","authors":"Yang Liu, Dongwei Li, Xianghai Ran, Wei Nie, Ihor Semeniuk, Nataliia Koretska","doi":"10.1002/open.202500150","DOIUrl":"https://doi.org/10.1002/open.202500150","url":null,"abstract":"Biodegradable polymers are of great interest in addressing the current pollution problem caused by synthetic petroleum-based polymers. It is well known that various microorganisms synthesize and store high-molecular-weight polyhydroxyalkanoates in their cytoplasm as water-insoluble inclusions. In this study, the bacterium Azotobacter vinelandii N-15 strain is used for bioplastic production. The optimal polyhydroxybutyrate (PHB) yield (62% of biomass, 23.6 g L-1 dry cells) is achieved by cultivating the bacteria in Burke's medium with molasses as a carbon source (5 wt.%) at 30 °C, 220 rpm, for 50 h. The resulting polymer was characterized using thin-layer chromatography, UV-Vis, fourier transform infrared, nuclear magnetic resonance spectroscopy, gas chromatography, and X-ray diffraction. The results confirmed that the polymer is PHB with a purity of 98.9%, a molecular weight of 1.2 MDa, a crystallinity of 73%, a melting point of 179 °C, a decomposition temperature of 275 °C, a density of 1.22 g cm- 3, a melt flow index of 10 g 10 min-1, a Shore hardness of 82, a tensile strength of 30 MPa, and a relative elongation at break of 4.5%. Thus, a bioplastic with properties suitable for practical applications is successfully obtained using molasses-a byproduct of sugar production.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500150"},"PeriodicalIF":2.5,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143955300","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}

引用次数: 0

Construction of a Fluorescence-Based Logic Gate Seeing the Effect of Perchlorate Ions on Hemicyanine Dye-β-Cyclodextrin Complexes to Certify Safe Drinking Water. 构建基于荧光的逻辑门，观察高氯酸盐离子对半菁染料-β-环糊精配合物的影响，以证明饮用水安全。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-05-04 DOI: 10.1002/open.202500152

Anusha C M, Shalini Dyagala, Sairathna Choppella, Mahesh Kumar Ravva, Subit Kumar Saha

{"title":"Construction of a Fluorescence-Based Logic Gate Seeing the Effect of Perchlorate Ions on Hemicyanine Dye-β-Cyclodextrin Complexes to Certify Safe Drinking Water.","authors":"Anusha C M, Shalini Dyagala, Sairathna Choppella, Mahesh Kumar Ravva, Subit Kumar Saha","doi":"10.1002/open.202500152","DOIUrl":"https://doi.org/10.1002/open.202500152","url":null,"abstract":"Perchlorate ions (ClO4 -) are prevalent contaminants in the surface, and drinking water that disrupt thyroid function by competitively inhibiting the sodium-iodide symporter (NIS), posing significant health risks. Here, fluorescence-based logic gates have been constructed by leveraging the binding interactions between a hemicyanine dye, 4-[4-(dimethylamino)-styryl]-1-docosylpyridinium bromide (DASPC22) and β-cyclodextrin (β-CD) that could be useful to know whether ClO4 - ions in water are within the toxicity range or not. In aqueous media, DASPC22 forms nonfluorescent H-aggregates, but fluorescence is enhanced upon forming host-guest inclusion complexes with β-CD. At low ClO4 - ions concentrations, fluorescence intensity further increases due to enhanced complex stability through hydrogen bonding. ONIOM-based quantum chemical calculations have supported this phenomenon. The enhancement of fluorescence intensity of DASPC22 in the presence of β-CD and a low concentration of ClO4 - ions leads to the construction of a YES logic gate that would enable one to quantify ClO4 - ions' toxicity range in water. Dual-input-single-output AND and INHIBIT logic gates with low and high concentrations of ClO4 - ions, respectively, have also been constructed. The present system could be useful in addressing safety concerns related to perchlorate contamination of water.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500152"},"PeriodicalIF":2.5,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143984893","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}

引用次数: 0

Exploring the Synergistic Effects of Chlorine Coordination in Iron Phthalocyanine for Efficient Oxygen Reduction Catalysis. 探讨氯配位对酞菁铁高效氧还原催化的协同作用。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-05-02 DOI: 10.1002/open.202500033

Tesfaye Alamirew Dessie, Lemlem Seyoum Seifu, Woldesenbet Bafe Dilebo

引用次数: 0

Unraveling the Crystal Structures of Picolinic Acid Derivatives: Synthesis, Packing, Interactions, and Conformational Flexibility. 揭示吡啶酸衍生物的晶体结构：合成、包装、相互作用和构象灵活性。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-05-02 DOI: 10.1002/open.202500197

Sara Camorali, Lorenzo Tei, Marco Milanesio, Mattia Lopresti

{"title":"Unraveling the Crystal Structures of Picolinic Acid Derivatives: Synthesis, Packing, Interactions, and Conformational Flexibility.","authors":"Sara Camorali, Lorenzo Tei, Marco Milanesio, Mattia Lopresti","doi":"10.1002/open.202500197","DOIUrl":"https://doi.org/10.1002/open.202500197","url":null,"abstract":"Picolinic acid and its derivatives are widely used as pendant arms in ligands for metal ion complexation, with possible biomedical applications, when exploited in the preparation of magnetic resonance imaging contrast agents and radioisotope labeling for α- and β-therapy. Its structural and electronic characteristics make picolinic acid versatile and able to form stable complexes with various metal ions. The present study reports the synthesis of four picolinic acid derivatives useful for both coordination and bioconjugation, featuring a benzyl-protected hydroxy group removable via palladium-catalyzed hydrogenolysis. Chromatography and magnetic resonance assessed the purity, identity, and structural features of the synthesized compounds, ensuring their suitability for the said applications. Single-crystal X-ray diffraction was exploited for structure solution of three of them, revealing that the introduction of specific substituents induces changes in both the molecular structure and the crystal packing, driven by a balance between π-stacking and weak nonbonding contacts. Small changes in the pyridine substituents can induce conformational changes in the opposite benzyl ring orientation, spanning from a planar to a perpendicular orientation. The structural analysis, including Hirshfeld surfaces and energetic frameworks calculations, clarified intermolecular interactions contributing to a better understanding of the solid state behavior of the title compounds.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500197"},"PeriodicalIF":2.5,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143955806","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}

引用次数: 0

Eco-Friendly Biomass-Based Carbon Dots, Carbon Nanotubes, Graphene, and Their Derivatives for Enhanced Oil Recovery: A New Horizon for Petroleum Industry. 生态友好型生物质碳点、碳纳米管、石墨烯及其衍生物提高石油采收率：石油工业的新前景

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-04-30 DOI: 10.1002/open.202400353

Ruhul Amin Foisal, Abu Bin Imran, Al-Nakib Chowdhury

{"title":"Eco-Friendly Biomass-Based Carbon Dots, Carbon Nanotubes, Graphene, and Their Derivatives for Enhanced Oil Recovery: A New Horizon for Petroleum Industry.","authors":"Ruhul Amin Foisal, Abu Bin Imran, Al-Nakib Chowdhury","doi":"10.1002/open.202400353","DOIUrl":"https://doi.org/10.1002/open.202400353","url":null,"abstract":"Oil extraction from reservoirs has never been easy, particularly when easily accessible oil sources run out. Enhanced oil recovery (EOR) is a dynamic area of petroleum engineering that seeks to maximize the quantity of crude oil that can be retrieved from an oil field. Researchers and oil producers have emphasized assessing tertiary-stage recovery approaches, such as chemical EOR (CEOR), due to the problems posed by the diverse carbonate rocks. Polymers and surfactants used in CEOR procedures have the potential to harm formation and contaminate the environment. The environmentally beneficial \"green enhanced oil recovery\" (GEOR) technique includes infusing green fluids to raise tertiary oil output and boost macroscopic and microscopic sweep efficiency, ensuring sustainable practices while minimizing environmental concerns. Utilizing eco-friendly carbon nanomaterials such as biomass-based carbon dots (CDs), carbon nanotubes (CNTs), graphene, and their derivatives for EOR and reservoir monitoring applications represents a promising frontier in the petroleum industry. These particles are pricey and do not extend to GEOR but have been successfully tested in EOR. This innovative approach capitalizes on the unique properties of these nanomaterials to improve the efficiency and sustainability of oil extraction processes. This review aims to explore biomass-derived carbon nanoparticles and investigate their possible functions in GEOR. Furthermore, the use of carbon particles in the GEOR approach is still poorly understood; thus, there needs to be a lot of credentials. The effectiveness, sustainability, and environmental responsibility of petroleum production operations can be enhanced by incorporating carbon nanomaterials from biomass into enhanced oil recovery systems. An environmentally friendly and more resilient energy future may be possible if research and development in this area are allowed to continue. This might completely change how oil resources are found and used.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202400353"},"PeriodicalIF":2.5,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143987216","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}

引用次数: 0

Penta- and Hexacoordinated Copper(II) Complexes with Azido and 4-amino-3,5-di-2-pyridyl-4H-1,2,4-triazole Ligands with Field-Induced Slow Magnetic Relaxation. 场诱导慢磁弛豫的五、六配位铜（II）与叠氮和4-氨基-3,5-二-2-吡啶- 4h -1,2,4-三唑配合物。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-04-28 DOI: 10.1002/open.202500109

Svitlana Vitushkina, Ivan Potočňák, Oleksandr Bukrynov, Lucia Váhovská, Mariia Holub, Erik Čižmár

{"title":"Penta- and Hexacoordinated Copper(II) Complexes with Azido and 4-amino-3,5-di-2-pyridyl-4H-1,2,4-triazole Ligands with Field-Induced Slow Magnetic Relaxation.","authors":"Svitlana Vitushkina, Ivan Potočňák, Oleksandr Bukrynov, Lucia Váhovská, Mariia Holub, Erik Čižmár","doi":"10.1002/open.202500109","DOIUrl":"https://doi.org/10.1002/open.202500109","url":null,"abstract":"Two new Cu(II) complexes with abpt (4-amino-3,5-di-2-pyridyl-4H-1,2,4-triazole) and azido ligands, [Cu(abpt)2(N3)]NO3 (1) and [Cu(abpt)2(N3)2]⋅2H2O (2), have been prepared and characterized by crystal structure analysis, spectral and magnetic measurements. The presence of neutral abpt, as well as azido ligands was proved by IR spectroscopy and the composition of the complexes confirmed an elemental analysis. Monocrystal X-ray structure analysis revealed that 1 is an ionic pentacoordinated Cu(II) complex, exhibiting a distorted tetragonal pyramidal geometry of the coordination polyhedron, while 2 is a neutral molecular complex with a distorted octahedral environment of the Cu(II) atom. The structures are stabilized by π-π stacking interactions between the aromatic rings of abpt, as well as various intra- and intermolecular hydrogen bonds involving nitrate ions and molecules of solvated water in 1 and 2, respectively. A field-induced slow magnetic relaxation was observed at low temperatures in 1, described by the direct and Raman process involving low-energy intramolecular vibrational modes, which were predicted by the DFT calculations.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202500109"},"PeriodicalIF":2.5,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143980630","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}

引用次数: 0

Evaluation of the Antifungal Properties of Azomethine-Pyrazole Derivatives from a Structural Perspective. 从结构角度评价偶氮胺-吡唑衍生物的抗真菌性能。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-04-28 DOI: 10.1002/open.202500132

María Isabel Murillo, Andrés Camilo Restrepo-Acevedo, Cristian Rocha-Roa, Susana Zacchino, Laura Svetaz, Simón Hernández-Ortega, Rodrigo Abonia, Ronan Le Lagadec, Fernando Cuenú-Cabezas

{"title":"Evaluation of the Antifungal Properties of Azomethine-Pyrazole Derivatives from a Structural Perspective.","authors":"María Isabel Murillo, Andrés Camilo Restrepo-Acevedo, Cristian Rocha-Roa, Susana Zacchino, Laura Svetaz, Simón Hernández-Ortega, Rodrigo Abonia, Ronan Le Lagadec, Fernando Cuenú-Cabezas","doi":"10.1002/open.202500132","DOIUrl":"https://doi.org/10.1002/open.202500132","url":null,"abstract":"About 95 % of candidiasis infections worldwide are attributed to five Candida fungi species, with C. albicans being the most prevalent and severe. Due to resistance phenomena, the last decade has seen a significant challenge for candidiasis treatment with antifungal drugs, which has led to an urgent need for new antifungal agents. In this article, we report the synthesis of a series of azomethine-pyrazole derivatives bearing a para-substituted azo-phenyl ring. These compounds were evaluated as antifungal agents against Candida species and Cryptococcus neoformans strains. Compound ClAzoNH, substituted by chloride, displayed the highest toxicity on Candida albicans, with an MIC50 value of 2.08 μg/mL, while methoxy-substituted MeOAzoNH showed moderate inhibitory activity. The unsubstituted AzoNH compound exhibited the highest activity towards Candida tropicalis, Candida glabrata, Candida parapsilosis, and Candida krusei strains. In the case of C. albicans, the CaCYP51 protein appears to be the most probable biological target, while for C. neoformans, interactions with the CnFTase protein explained the in vitro results.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202500132"},"PeriodicalIF":2.5,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143981199","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}

引用次数: 0