ChemistrySelect最新文献_第5页

An Insilico Investigation of the Binding Interaction Mechanism of Vipoglanstat (GS- 248) with Microsomal Prostaglandin E Synthase-1 (mPGES1) and Bovine Serum Albumin (BSA)

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-23 DOI: 10.1002/slct.202405352

Alanthata Govindan Navaneeth, Subramani Karthikeyan

{"title":"An Insilico Investigation of the Binding Interaction Mechanism of Vipoglanstat (GS- 248) with Microsomal Prostaglandin E Synthase-1 (mPGES1) and Bovine Serum Albumin (BSA)","authors":"Alanthata Govindan Navaneeth, Subramani Karthikeyan","doi":"10.1002/slct.202405352","DOIUrl":"https://doi.org/10.1002/slct.202405352","url":null,"abstract":"Microsomal Prostaglandin E Synthase-1 (mPGES1) is an enzyme involved in the biosynthesis of Prostaglandin E2 (PGE2), a prostanoid and pro-inflammatory lipid mediator that plays a role in both pathological and physiological functions in the human body. Elevated PGE2 levels are associated with inflammation and tissue fibrosis, key characteristics of scleroderma (systemic sclerosis). Consequently, inhibiting mPGES1 may reduce PGE2 production, thereby decreasing the severity of systemic sclerosis. Vipoglanstat (GS-248, (2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino) methyl] anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl) cyclohexyl] benzimidazole-5-carboxamide), a small molecule in the carboxamide class, is a selective and potent mPGES1 inhibitor with demonstrated anti-inflammatory activity. This study investigates the molecular interactions of GS-248 with mPGES1 and the transport protein BSA using computational techniques such as molecular docking, DFT, molecular dynamics, and PCA analyses. Additionally, we compared the binding affinity of GS-248 to mPGES1 with that of the known inhibitor 4U9. Molecular docking results reveal binding scores of -6.71 kcal mol−1 for the mPGES1-GS248 complex, -7.74 kcal mol−1 for the mPGES1-4U9 complex, and -5.54 kcal mol−1 for the BSA-GS248 complex. These findings suggest that GS-248 exhibits a binding affinity comparable to the reference inhibitor, highlighting its potential as an mPGES1 inhibitor. DFT calculations indicate that binding with mPGES1 and BSA decreases the energy gap of GS-248 from 4.74 to 1.82 eV and 1 eV, respectively, suggesting enhanced drug reactivity at the protein binding sites. Additionally, molecular dynamics simulations confirmed the stability of these protein-drug complexes. In silico toxicity evaluations using Swiss ADME and Protox2 further indicated the potential therapeutic viability of GS-248.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 16","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861923","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

Ionic Liquids as Green Sustainable Materials in Textiles

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-23 DOI: 10.1002/slct.202405307

Moumita Saha, Dr. Farooq A. Wani, Dr. Manoj K. Banjare, Ambrish Kumar, Ritik Vishwakarma, Dr. Kamalakanta Behera, Dr. Shruti Trivedi

{"title":"Ionic Liquids as Green Sustainable Materials in Textiles","authors":"Moumita Saha, Dr. Farooq A. Wani, Dr. Manoj K. Banjare, Ambrish Kumar, Ritik Vishwakarma, Dr. Kamalakanta Behera, Dr. Shruti Trivedi","doi":"10.1002/slct.202405307","DOIUrl":"https://doi.org/10.1002/slct.202405307","url":null,"abstract":"Textile industry is one of the major pollution causing sector which needs totally an eco-friendly process instead of traditional ones. From harvesting crops or synthesizing fibers which requires very large quantities of water with extreme chemicals, to discarded fabrics causing environmental damages, textile industry requires a complete green processing method. Green solvent like ionic liquids (ILs) are emerging as a new substitute in the textile engineering processes. ILs are formed by mainly organic cations and organic/inorganic anions having many attractive physicochemical properties like high conductivity, low vapor pressure, good thermal stability etc. Here, we have discussed how ILs can be involved in textile processing like coloring of fabric or introducing novel properties, and pollution control. Thus, great efforts are being made worldwide to show a cleaner production structure to decline the toxicity and environmental threat of textile chemicals. Ultimately the goal is to increases sustainability and provides an opportunity to make novel generations of textile processes and also produce high-valued innovative textiles for greater purpose.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 16","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861871","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

Divergent Access to Furans and Thiophenes by Chalcogenation of 2,3-Dihydrofurans with Elemental Chalcogens

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-23 DOI: 10.1002/slct.202501419

Quang Huy Tran, Cao Nguyen Nguyen, Ngoc Lan Chu, Dr. Thai Thanh Thu Bui, Prof. Thi Thu Tram Nguyen, Minh Tu Ha, Prof.Dr. Dinh Hung Mac, Dr. Thanh Binh Nguyen

引用次数: 0

Optimization of Quercetin Extraction from Schisandra Chinensis by an Ultrasound-Assisted Ionic Liquid-Enzyme Composite System and Its Antioxidant Research Analysis

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-23 DOI: 10.1002/slct.202500400

Jingwei Hao, Yi Zhou, Xiangkun Zhou, Qiuxuan Li, Yingying Pei, Nan Dong, Yifan Sun, Heming Liu

{"title":"Optimization of Quercetin Extraction from Schisandra Chinensis by an Ultrasound-Assisted Ionic Liquid-Enzyme Composite System and Its Antioxidant Research Analysis","authors":"Jingwei Hao, Yi Zhou, Xiangkun Zhou, Qiuxuan Li, Yingying Pei, Nan Dong, Yifan Sun, Heming Liu","doi":"10.1002/slct.202500400","DOIUrl":"https://doi.org/10.1002/slct.202500400","url":null,"abstract":"In this study, the effects of enzyme addition, ionic liquid concentration, and sonication time on the yield of quercetin in Schisandra chinensis (S. chinensis) were investigated by one-way experiments and their interactions were investigated with enzyme addition, ionic liquid concentration and sonication time as independent variables. The results showed that when the enzyme addition was 16.413%, the ionic liquid was 1-butyl-3-methylimidazolium chloride salt with the concentration of 0.390 mol/L, and the ultrasonication time was 43.770 min, the yield was 0.539 mg/g, which was 8.694 times higher than that of the traditional reflux extraction method. By network pharmacological analysis, 1867 antioxidant targets of quercetin in S. chinensis were screened out.GO and KEGG enrichment analyses indicated that the antioxidant function might be related to the chemical carcinogenesis-reactive oxygen species pathway, PI3K-Akt signalling pathway. The antioxidant activity of quercetin was also investigated by determining the scavenging ability of quercetin on DPPH and hydroxyl radicals. The results showed that the scavenging rates of quercetin on both were 94.510% and 64.922% when the quality concentration of quercetin was 0.06 and 0.4 mg/mL, respectively, and the scavenging rates basically remained unchanged with the increase of concentration.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 16","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861857","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

Study on the Construction Mechanism of Porous Titania-Bisphosphonates Hybrid Materials

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-23 DOI: 10.1002/slct.202500174

Sheng Wu, Shuai Zhang, Weibin Jiang, Johan Alauzun, Qing Kang, Chongyang Xu, Dejian Wang, Qishuo Du, Peijie Yao, Jifan Dai, Yanhui Wang

引用次数: 0

Preparation and Characterization of Silver-Loaded Magnetic Activated Carbon Produced from Crataegus Monogyna for Antimicrobial and Antioxidant Applications

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-23 DOI: 10.1002/slct.202405558

Erdal Ertaş, Serap Doğan, Ayşe Baran, Mehmet Fırat Baran, Murat Evcil, Barış Kurt, Zübeyir Güneş, Kadir Sinan Aslan

{"title":"Preparation and Characterization of Silver-Loaded Magnetic Activated Carbon Produced from Crataegus Monogyna for Antimicrobial and Antioxidant Applications","authors":"Erdal Ertaş, Serap Doğan, Ayşe Baran, Mehmet Fırat Baran, Murat Evcil, Barış Kurt, Zübeyir Güneş, Kadir Sinan Aslan","doi":"10.1002/slct.202405558","DOIUrl":"https://doi.org/10.1002/slct.202405558","url":null,"abstract":"Secondary metabolites from several plant species have been used to cure various illnesses. Current advances allowed green synthesis nanoparticle manufacturing of metal salts from plant sources. This study involves binding activated carbon obtained from the Crataegus monogyna plant to magnetic nanoparticles and coating the resulting magnetic activated carbon nanocomposite with Ag ions (CMAC/MNPs-Ag) to produce a biomedical nanobiological material. Various techniques such as SEM, EDX, XRD, FTIR, UV-Vis, VSM, DLS, and zeta potential were used to characterize synthesized nanocomposites. CMAC/MNPs-Ag nanocomposite demonstrated activity in several processes of antioxidant activity tests. DPPH and CUPRAC activities of CMAC/MNPs-Ag nanocomposite were measured as 90.21 ± 0.42 and 46.73 ± 0.108 mg TE/g, respectively, while total phenolic content was measured as 27.15 ± 0.381 mg GAE/g. Finally, the antibacterial activity of CMAC/MNPs-Ag nanocomposite was evaluated against Escherichia coli and Staphylococcus aureus by microdilution and disk diffusion techniques. The antimicrobial activity of CMAC/MNPs-Ag nanocomposite was determined using microdilution and disk diffusion techniques. For Escherichia coli, microdilution and disk diffusion were measured as 1.17 µg mL−1 and 12 mm, respectively, while for Staphylococcus aureus, microdilution and disk diffusion were measured as 2.34 µg mL−1 and 10 mm, respectively.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 16","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861722","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

Single-Particle Diffusion at the Vertical Silicone Oil-Water Interface

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-23 DOI: 10.1002/slct.202406040

Mary McDonald, Samuel Showunmi, Mac Crimmins, Khanh-Hoa Tran-Ba

{"title":"Single-Particle Diffusion at the Vertical Silicone Oil-Water Interface","authors":"Mary McDonald, Samuel Showunmi, Mac Crimmins, Khanh-Hoa Tran-Ba","doi":"10.1002/slct.202406040","DOIUrl":"https://doi.org/10.1002/slct.202406040","url":null,"abstract":"This paper reports single-particle tracking (SPT) measurements of the lateral mass transport behaviors of individual fluorescent particles at a vertical silicone oil-water interface. By loading each half of the polydimethylsiloxane-based microfluidic channel with silicone oil (viscosity: 20 – 200 mPas) and particle-doped water side-by-side, a vertical liquid-liquid interface was formed. Carboxylated polystyrene microspheres (diameter: 200 nm) were used as fluorescent particles to simultaneously probe the complex nanoparticle transport characteristics at the liquid interface and in the adjacent water/oil phases. A wealth of different types of probe behaviors were observed and quantitatively assessed, including interfacial adsorption and desorption, hindered and Brownian motions, and partitioning dynamics of the particle between the immiscible liquids. The vertical fluid interface also allowed for a single particle to be followed over extended time and length scales, revealing its transitional behavior from one transport mode to the other. Interestingly, the fluid interface bending by a particle's diffusive motion has offered an intriguing means to investigate and correlate the single-particle's capillary forces to its mass transport characteristics. The usefulness of a vertical oil-water interface and power of SPT methods for offering an advanced characterization of the liquid interface's nanoscale properties have been thoroughly demonstrated in this work.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 16","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861723","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

Assessing Interactions with DNA, Gene Transfection Potential, and Cytotoxicity of Amide-Bonded Cationic Gemini Surfactants: The Role of Chain Length

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-22 DOI: 10.1002/slct.202502049

Homen Dahal, Sadhana Roy, Joykrishna Dey, Somdeb Bose Dasgupta

{"title":"Assessing Interactions with DNA, Gene Transfection Potential, and Cytotoxicity of Amide-Bonded Cationic Gemini Surfactants: The Role of Chain Length","authors":"Homen Dahal, Sadhana Roy, Joykrishna Dey, Somdeb Bose Dasgupta","doi":"10.1002/slct.202502049","DOIUrl":"https://doi.org/10.1002/slct.202502049","url":null,"abstract":"Gemini surfactants or simply Gemini with dual hydrophobic tails and hydrophilic head groups show promise in gene delivery applications due to their strong electrostatic interactions with negatively charged biomolecules. This study investigates the in-vitro transfection efficiency of three amide-bonded Gemini (AG-12, AG-14, AG-16) at varying charge ratios (−/+). Optimal transfection efficiency was observed between 0.6 and 0.2, with AG-16 (16-carbon chain) demonstrating the highest efficiency, although its performance declined at higher concentrations due to strong DNA binding. All three Gemini outperformed the commercial standard, Turbofectamine, highlighting their potential in gene therapy. Ethidium bromide displacement assays revealed that the Gemini bind DNA through electrostatic and hydrophobic interactions, enhancing DNA compaction without significant conformational changes. Longer alkyl chains promoted DNA condensation and increased binding affinity. Dynamic light scattering studies revealed the stability of DNA-Gemini complexes, which was influenced by charge ratio (−/+), providing insights into gene transfection outcomes. Cytotoxicity studies conducted on RAW 264.7 and HEK 293 cells revealed that the Gemini surfactants exhibited a greater toxic effect on the cancerous cells than on the healthy ones at higher concentrations. These findings underscore Gemini's potential for gene delivery, emphasizing the importance of optimizing charge ratio and chain length for efficient, low-toxicity applications.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 16","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861550","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

Synthesis of Quinic Acid-Derived Sialylmimetics and Their Effects on T. cruzi and Trans-Sialidase

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-22 DOI: 10.1002/slct.202501917

Dayan Setton Amancio, Guilherme Martins da Silva, Carlos Henrique Tomich de Paula da Silva, Luis Otávio Bunhotto Zamoner, Lizandra Guidi Magalhães, Guilherme Cecilio Lima, Mariana Zaramello da Paixão, Ivone Carvalho

{"title":"Synthesis of Quinic Acid-Derived Sialylmimetics and Their Effects on T. cruzi and Trans-Sialidase","authors":"Dayan Setton Amancio, Guilherme Martins da Silva, Carlos Henrique Tomich de Paula da Silva, Luis Otávio Bunhotto Zamoner, Lizandra Guidi Magalhães, Guilherme Cecilio Lima, Mariana Zaramello da Paixão, Ivone Carvalho","doi":"10.1002/slct.202501917","DOIUrl":"https://doi.org/10.1002/slct.202501917","url":null,"abstract":"Chagas disease, caused by the protozoan Trypanosoma cruzi, affects 6–7 million people worldwide, mainly in South and Central America. A key enzyme in the disease's progression is Trypanosoma cruzi trans-sialidase (TcTS), which facilitates parasite invasion by transferring sialic acid residues from host glycoconjugates to the parasite's surface mucins. Given the potential of sialic acid-based inhibitors to block TcTS activity, we designed and synthesized novel sialylmimetics using quinic and shikimic acids. These precursors were chosen for their structural similarity to sialic acid and high enantiomeric purity. Furthermore, the potent antitrypanosomal activity previously observed for derivatives containing the 4-(4-nitrophenyl)-1H-1,2,3-triazole unit led us to hypothesize that a hybrid could achieve strong TcTS inhibition while retaining anti-parasitic activity. A lead compound, bearing the 5R-4-(4-nitrophenyl)-1H-1,2,3-triazole, emerged as the most effective TcTS inhibitor (IC50 226 ± 13 µm), while its 5S counterpart was less active. Additional analogs with modified side chains were synthesized, leading to the dimerized triazole compound, which demonstrated strong anti-T. cruzi activity (IC50 10.60 ± 2.12 µm) and a high selective index. These findings highlight the potential of sialylmimetic hybrids as promising candidates for new antitrypanosomal drugs, addressing the urgent need for improved treatments against Chagas disease.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 16","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202501917","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861652","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}

引用次数: 0

Microencapsulation of Sandalwood Essential Oil with Melamine Formaldehyde and β-Cyclodextrin: Analysis of Study on Aroma Profile Components and Antibacterial Properties 用三聚氰胺甲醛和β-环糊精微胶囊化檀香精油：香气特征成分和抗菌性能研究分析

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-04-22 DOI: 10.1002/slct.202405908

Shifei Kang, Shanming Li, Shenjie Han, Limin Peng

{"title":"Microencapsulation of Sandalwood Essential Oil with Melamine Formaldehyde and β-Cyclodextrin: Analysis of Study on Aroma Profile Components and Antibacterial Properties","authors":"Shifei Kang, Shanming Li, Shenjie Han, Limin Peng","doi":"10.1002/slct.202405908","DOIUrl":"https://doi.org/10.1002/slct.202405908","url":null,"abstract":"To maintain the biological activities of sandalwood essential oil (SEO), antibacterial microcapsules were prepared through the encapsulation of SEO with melamine formaldehyde (MF) resin and β-cyclodextrin (β-CD). The micromorphology, chemical structure, and thermal stability of MF and β-CD microcapsules were characterized through scanning electron microscopy, Fourier-transform infrared spectroscopy, and thermogravimetric analysis. The results were compared to highlight the differences between the microcapsules. Additionally, the changes in the aroma components of the essential oil during the microencapsulation process were analyzed. The volatile organic compounds (VOCs) and their relative contents retained in SEO throughout the microencapsulation process were examined. VOCs in both essential oil and essential oil microcapsules were identified via headspace-solid phase microextraction combined with gas chromatography-mass spectrometry. The results revealed that β-santalol and α-santalol were the primary VOCs in SEO. Even after microencapsulation, SEO successfully retained its characteristic VOCs. Additionally, the antibacterial properties of essential oil microcapsules were evaluated using the plate coating counting method. These results confirmed that microencapsulated SEO maintained significant antibacterial activity against Escherichia coli and Staphylococcus aureus. This study provides valuable theoretical insights to support future research on the release behavior of SEO microcapsules.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 16","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143857044","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