首页 > 最新文献

ChemistrySelect最新文献

英文 中文
Spectroscopic and Docking Investigation of Pepsin Interaction With PET Micro- and Nanoplastics 胃蛋白酶与PET微、纳米塑料相互作用的光谱与对接研究
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1002/slct.202504204
Hasan Saygin, Asli Baysal, Emre Apaydin, Pemra Ozbek

Micro- and nanoplastics (MNPs) are increasingly recognized as emerging environmental stressors due to their persistence and bioactivity. Among them, poly(ethylene terephthalate) (PET) is one of the most abundant polymers detected in the human gastrointestinal system. This study examined the interaction between PET MNPs and pepsin, a key digestive enzyme, using multispectroscopic analyses and molecular docking simulations. Fluorescence spectroscopy showed concentration-dependent quenching of pepsin emission (0.01–0.5 mg/mL) due to static and dynamic processes, followed by enhancement at higher enzyme levels (≥ 1.0 mg/mL), indicating structural stabilization. UV-Visible (UV-VIS) and Fourier transform infrared (FTIR) spectra revealed attenuation of amide I–III bands, and the emergence of O–H and C═O peaks on PET surfaces, confirming conformational alterations in pepsin and oxidative modification of the polymer. Humification and aromaticity indices supported these changes, reflecting oxidative fragmentation at low pepsin levels and aromatic stabilization at higher ones. Rayleigh scattering and oxidative potential assays further demonstrated reduced aggregation and increased oxidative activity upon PET exposure. Molecular docking located PET oligomers near the catalytic residues Asp32 and Asp215, stabilized by hydrogen and π–π interactions. Collectively, PET MNPs induce a two-phase interaction with pepsin—initial oxidative quenching followed by conformational stabilization—highlighting the dual chemical and structural impacts of PET MNPs under gastric conditions.

微和纳米塑料(MNPs)由于其持久性和生物活性越来越被认为是新兴的环境应激源。其中,聚对苯二甲酸乙酯(PET)是人体胃肠道系统中检测到的最丰富的聚合物之一。本研究利用多光谱分析和分子对接模拟研究了PET MNPs与胃蛋白酶(一种关键的消化酶)之间的相互作用。荧光光谱分析显示,胃蛋白酶的发射在静态和动态过程中呈浓度依赖性猝灭(0.01 ~ 0.5 mg/mL),在较高酶水平(≥1.0 mg/mL)下增强,表明结构稳定。紫外-可见(UV-VIS)和傅里叶变换红外(FTIR)光谱显示了酰胺I-III波段的衰减,PET表面出现了O - h和C = O峰,证实了胃蛋白酶的构象改变和聚合物的氧化修饰。腐殖化和芳香性指数支持这些变化,反映了低胃蛋白酶水平下的氧化破碎和高胃蛋白酶水平下的芳香稳定。瑞利散射和氧化电位分析进一步证明PET暴露后聚集减少,氧化活性增加。分子对接将PET低聚物定位在催化残基Asp32和Asp215附近,由氢和π -π相互作用稳定。总的来说,PET MNPs诱导了与胃蛋白酶的两相相互作用-初始氧化猝灭,然后是构象稳定-突出了PET MNPs在胃条件下的双重化学和结构影响。
{"title":"Spectroscopic and Docking Investigation of Pepsin Interaction With PET Micro- and Nanoplastics","authors":"Hasan Saygin,&nbsp;Asli Baysal,&nbsp;Emre Apaydin,&nbsp;Pemra Ozbek","doi":"10.1002/slct.202504204","DOIUrl":"https://doi.org/10.1002/slct.202504204","url":null,"abstract":"<div>\u0000 \u0000 <p>Micro- and nanoplastics (MNPs) are increasingly recognized as emerging environmental stressors due to their persistence and bioactivity. Among them, poly(ethylene terephthalate) (PET) is one of the most abundant polymers detected in the human gastrointestinal system. This study examined the interaction between PET MNPs and pepsin, a key digestive enzyme, using multispectroscopic analyses and molecular docking simulations. Fluorescence spectroscopy showed concentration-dependent quenching of pepsin emission (0.01–0.5 mg/mL) due to static and dynamic processes, followed by enhancement at higher enzyme levels (≥ 1.0 mg/mL), indicating structural stabilization. UV-Visible (UV-VIS) and Fourier transform infrared (FTIR) spectra revealed attenuation of amide I–III bands, and the emergence of O–H and C═O peaks on PET surfaces, confirming conformational alterations in pepsin and oxidative modification of the polymer. Humification and aromaticity indices supported these changes, reflecting oxidative fragmentation at low pepsin levels and aromatic stabilization at higher ones. Rayleigh scattering and oxidative potential assays further demonstrated reduced aggregation and increased oxidative activity upon PET exposure. Molecular docking located PET oligomers near the catalytic residues Asp32 and Asp215, stabilized by hydrogen and π–π interactions. Collectively, PET MNPs induce a two-phase interaction with pepsin—initial oxidative quenching followed by conformational stabilization—highlighting the dual chemical and structural impacts of PET MNPs under gastric conditions.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 47","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145750760","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
Green-Synthesized Alternanthera sessilis-Mediated ZnO Nanospheres: Antioxidant Activity, DNA Interaction, and Molecular Docking Studies 绿色合成的莲子草介导的氧化锌纳米球:抗氧化活性、DNA相互作用和分子对接研究
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1002/slct.202504099
Muqaddas Rani, Tauseef Anwar, Farhat Nosheen, Saima Kalsoom, Awais Ahmad, Muneeba Bibi Qureshi, Bushra Munir, Nusrat Shaheen, Adnan Ashraf

A cost-effective and green synthetic route was adopted to synthesize zinc oxide nanoparticles (ZnO-NPs) using Alternanthera sessilis leaf extracts as a bioreductant and stabilizing agent. The synthesis of the nanoparticles was systematically confirmed using UV, FT-IR, XRD, FE-SEM, EDX, and TEM analyses followed by antioxidant potential and DNA interactions studies using both spectroscopic and molecular docking findings. The aqueous suspension of these nanoparticles exhibited maximum absorption at 361 nm. The FT-IR spectra revealed the different functional groups of the leaf extract responsible for the stabilization of the ZnO nanoparticles and the peak observed at 539 cm−1 is designated to ZnO. The powder x-ray diffraction (XRD) pattern indicated the hexagonal crystal structure of ZnO-NPs with average crystallite size 22.85 nm. The uniform semispherical morphology is confirmed using FE-SEM and TEM analyses. The elemental composition of Zn-NPs was confirmed by EDX analysis. The 22.5 nm average particle size of Zn-NPs was measured by image J software. The −46.9 mV zeta potential value confirmed the stability of the synthesized Zn-NPs with an average particle size 22.4 nm. The antioxidant potential was studied using a DPPH assay, employing BHT as a standard. At 60 µg mL−1, ZnO-NPs showed 65.2% DPPH scavenging activity as compared to standard BHT and a paired t-test was performed to compare the results. DNA interaction studies showed bathochromic shift of ZnO-NPs-DNA complex indicating intercalation binding with DNA strands. Significant DNA interaction ability and antioxidant potency were demonstrated by both experimental and docking studies, which have applications in various medical domains.

采用经济高效的绿色合成路线,以无梗莲叶提取物为生物还原剂和稳定剂合成氧化锌纳米颗粒(ZnO-NPs)。通过UV、FT-IR、XRD、FE-SEM、EDX和TEM分析系统地证实了纳米颗粒的合成,随后利用光谱和分子对接结果对抗氧化潜力和DNA相互作用进行了研究。这些纳米颗粒的水悬浮液在361 nm处表现出最大的吸收。FT-IR光谱揭示了叶片提取物的不同官能团对ZnO纳米粒子的稳定作用,在539 cm−1处观察到的峰被指定为ZnO。粉末x射线衍射(XRD)图谱表明ZnO-NPs为六方晶体结构,平均晶粒尺寸为22.85 nm。FE-SEM和TEM分析证实了均匀的半球形形貌。通过EDX分析确定了Zn-NPs的元素组成。采用image J软件测量Zn-NPs的平均粒径为22.5 nm。- 46.9 mV的zeta电位值证实了合成的锌纳米粒子的稳定性,平均粒径为22.4 nm。以BHT为标准,采用DPPH法研究其抗氧化能力。在60µg mL−1条件下,与标准BHT相比,ZnO-NPs具有65.2%的DPPH清除活性,并进行配对t检验来比较结果。DNA相互作用研究显示ZnO-NPs-DNA复合物发生了深变色,表明其与DNA链嵌入结合。实验和对接研究均证明了其显著的DNA相互作用能力和抗氧化能力,在各个医学领域具有应用价值。
{"title":"Green-Synthesized Alternanthera sessilis-Mediated ZnO Nanospheres: Antioxidant Activity, DNA Interaction, and Molecular Docking Studies","authors":"Muqaddas Rani,&nbsp;Tauseef Anwar,&nbsp;Farhat Nosheen,&nbsp;Saima Kalsoom,&nbsp;Awais Ahmad,&nbsp;Muneeba Bibi Qureshi,&nbsp;Bushra Munir,&nbsp;Nusrat Shaheen,&nbsp;Adnan Ashraf","doi":"10.1002/slct.202504099","DOIUrl":"https://doi.org/10.1002/slct.202504099","url":null,"abstract":"<div>\u0000 \u0000 <p>A cost-effective and green synthetic route was adopted to synthesize zinc oxide nanoparticles (ZnO-NPs) using <i>Alternanthera sessilis</i> leaf extracts as a bioreductant and stabilizing agent. The synthesis of the nanoparticles was systematically confirmed using UV, FT-IR, XRD, FE-SEM, EDX, and TEM analyses followed by antioxidant potential and DNA interactions studies using both spectroscopic and molecular docking findings. The aqueous suspension of these nanoparticles exhibited maximum absorption at 361 nm. The FT-IR spectra revealed the different functional groups of the leaf extract responsible for the stabilization of the ZnO nanoparticles and the peak observed at 539 cm<sup>−1</sup> is designated to ZnO. The powder x-ray diffraction (XRD) pattern indicated the hexagonal crystal structure of ZnO-NPs with average crystallite size 22.85 nm. The uniform semispherical morphology is confirmed using FE-SEM and TEM analyses. The elemental composition of Zn-NPs was confirmed by EDX analysis. The 22.5 nm average particle size of Zn-NPs was measured by image J software. The −46.9 mV zeta potential value confirmed the stability of the synthesized Zn-NPs with an average particle size 22.4 nm. The antioxidant potential was studied using a DPPH assay, employing BHT as a standard. At 60 µg mL<sup>−1</sup>, ZnO-NPs showed 65.2% DPPH scavenging activity as compared to standard BHT and a paired t-test was performed to compare the results. DNA interaction studies showed bathochromic shift of ZnO-NPs-DNA complex indicating intercalation binding with DNA strands. Significant DNA interaction ability and antioxidant potency were demonstrated by both experimental and docking studies, which have applications in various medical domains.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 47","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145739404","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, Characterization, and Enhanced Antibacterial Properties of Nanocomposites Based on Cu, Ag, and Au Nanoparticles Supported on the Coordination Polymer [Zn2(1,3-bdc)(Bzim)2] 配位聚合物[Zn2(1,3-bdc)(Bzim)2]负载铜、银、金纳米复合材料的合成、表征及抗菌性能研究
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1002/slct.202505144
Elibe S. Souza, Nicole Estefanía Barrera Paredes, Norma Buarque de Gusmão, Elton Marlon de Araújo Lima, Regina Celia Bressan Queiroz de Figueiredo, Ohanna Maria Menezes M. da Costa, Bráulio Silva Barros, Joanna Kulesza

Nanocomposites combining the coordination polymer [Zn2(1,3-bdc)(Bzim)2] as support with metallic nanoparticles—Cu (0.13 wt %), Ag (0.028 wt %), or Au (0.092 wt %)—were successfully synthesized using the “ship-in-bottle” method, and characterized by XRD, SEM, TEM, FTIR, ICP-OES, and BET. The incorporation of MNPs did not alter the stability and structure of the support. In the evaluation of biocidal agents, nanocomposites showed enhanced bactericidal activity by up to thirteen times compared to MNPs without support and up to sixteen times regarding the antibiotic amoxicillin. Furthermore, the cytotoxicity of the materials was evaluated in fibroblasts and macrophages using the MTT assay. Our findings indicate that the cytotoxicity of MNPs/[Zn2(1,3-bdc)(Bzim)2] materials is dose-dependent. At concentrations ≤ CC50, these nanomaterials exhibited excellent cytocompatibility. Notably, the Ag-based nanocomposite demonstrated significant antibacterial activity without substantial cytotoxicity, even at higher doses.

以配位聚合物[Zn2(1,3-bdc)(Bzim)2]为载体,以cu (0.13 wt %)、Ag (0.028 wt %)、Au (0.092 wt %)为载体,采用“瓶中装”法制备了纳米复合材料,并用XRD、SEM、TEM、FTIR、ICP-OES、BET等手段对其进行了表征。MNPs的加入没有改变支架的稳定性和结构。在杀菌剂的评价中,纳米复合材料的杀菌活性比没有支持的MNPs提高了13倍,在抗生素阿莫西林方面提高了16倍。此外,使用MTT法评估材料在成纤维细胞和巨噬细胞中的细胞毒性。我们的研究结果表明MNPs/[Zn2(1,3-bdc)(Bzim)2]材料的细胞毒性是剂量依赖性的。在浓度≤CC50时,这些纳米材料表现出优异的细胞相容性。值得注意的是,银基纳米复合材料显示出显著的抗菌活性,即使在高剂量下也没有明显的细胞毒性。
{"title":"Synthesis, Characterization, and Enhanced Antibacterial Properties of Nanocomposites Based on Cu, Ag, and Au Nanoparticles Supported on the Coordination Polymer [Zn2(1,3-bdc)(Bzim)2]","authors":"Elibe S. Souza,&nbsp;Nicole Estefanía Barrera Paredes,&nbsp;Norma Buarque de Gusmão,&nbsp;Elton Marlon de Araújo Lima,&nbsp;Regina Celia Bressan Queiroz de Figueiredo,&nbsp;Ohanna Maria Menezes M. da Costa,&nbsp;Bráulio Silva Barros,&nbsp;Joanna Kulesza","doi":"10.1002/slct.202505144","DOIUrl":"https://doi.org/10.1002/slct.202505144","url":null,"abstract":"<p>Nanocomposites combining the coordination polymer [Zn<sub>2</sub>(1,3-bdc)(Bzim)<sub>2</sub>] as support with metallic nanoparticles—Cu (0.13 wt %), Ag (0.028 wt %), or Au (0.092 wt %)—were successfully synthesized using the “ship-in-bottle” method, and characterized by XRD, SEM, TEM, FTIR, ICP-OES, and BET. The incorporation of MNPs did not alter the stability and structure of the support. In the evaluation of biocidal agents, nanocomposites showed enhanced bactericidal activity by up to thirteen times compared to MNPs without support and up to sixteen times regarding the antibiotic amoxicillin. Furthermore, the cytotoxicity of the materials was evaluated in fibroblasts and macrophages using the MTT assay. Our findings indicate that the cytotoxicity of MNPs/[Zn<sub>2</sub>(1,3-bdc)(Bzim)<sub>2</sub>] materials is dose-dependent. At concentrations ≤ CC50, these nanomaterials exhibited excellent cytocompatibility. Notably, the Ag-based nanocomposite demonstrated significant antibacterial activity without substantial cytotoxicity, even at higher doses.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 47","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202505144","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145739496","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
Environmentally Benign Synthesis, Characterization, and Computational Studies of a Bidentate, Potentially Nonlinearly Optical Schiff Base and Its Transition Metal Complexes 一种双齿、潜在非线性光学希夫碱及其过渡金属配合物的环保合成、表征和计算研究
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-09 DOI: 10.1002/slct.202505237
Ekta Kundra Arora, Kriti Kashyap, Vibha Sharma,  Yogita, Afshaan Kathrene Singh, Shobika Kaimwal, Sneha Mary Prince, Lingampalli Likhith, Bhumi Singh, Vansh Kathuria, Payal Sorout

Schiff bases are a significant group of synthetic molecules with widespread applications because they can form stable metal complexes, with conjugated Schiff bases possessing tuneable opto-electronic properties. Conventional Schiff base syntheses often utilize harsh chemicals and conditions; therefore, an environmentally benign synthesis using natural acid catalysts from fruit juice extract has been reported and compared to a conventional synthesis. The Schiff base ligand (SBL) obtained from p-vanillin and 4-nitro-o-phenylene diamine was further complexed with transition metals to verify the ligand's metal complexing ability. The resultant metal complexes were stable. The structures of the Schiff base and its metal complexes were deduced based on FTIR, 1H NMR, electronic absorption spectra, thermogravimetric analysis, and density functional theory (DFT) studies. The reactivity and nonlinear optical (NLO) properties of SBL were studied using computational methods. The results indicate that SBL is a potential NLO material for upcoming opto-electronic devices.

希夫碱是一类重要的合成分子,具有广泛的应用,因为它们可以形成稳定的金属配合物,共轭希夫碱具有可调谐的光电性质。传统的希夫碱合成通常使用苛刻的化学品和条件;因此,利用天然酸催化剂从果汁提取物中合成了一种环境友好的合成方法,并与传统合成方法进行了比较。以对香兰素和4-硝基-邻苯二胺为原料制备的希夫碱配体(SBL)进一步与过渡金属络合,验证了该配体的金属络合能力。合成的金属配合物是稳定的。通过FTIR、1H NMR、电子吸收光谱、热重分析和密度泛函理论(DFT)等方法推导了席夫碱及其金属配合物的结构。用计算方法研究了SBL的反应性和非线性光学性质。结果表明,SBL是一种潜在的用于未来光电器件的NLO材料。
{"title":"Environmentally Benign Synthesis, Characterization, and Computational Studies of a Bidentate, Potentially Nonlinearly Optical Schiff Base and Its Transition Metal Complexes","authors":"Ekta Kundra Arora,&nbsp;Kriti Kashyap,&nbsp;Vibha Sharma,&nbsp; Yogita,&nbsp;Afshaan Kathrene Singh,&nbsp;Shobika Kaimwal,&nbsp;Sneha Mary Prince,&nbsp;Lingampalli Likhith,&nbsp;Bhumi Singh,&nbsp;Vansh Kathuria,&nbsp;Payal Sorout","doi":"10.1002/slct.202505237","DOIUrl":"https://doi.org/10.1002/slct.202505237","url":null,"abstract":"<div>\u0000 \u0000 <p>Schiff bases are a significant group of synthetic molecules with widespread applications because they can form stable metal complexes, with conjugated Schiff bases possessing tuneable opto-electronic properties. Conventional Schiff base syntheses often utilize harsh chemicals and conditions; therefore, an environmentally benign synthesis using natural acid catalysts from fruit juice extract has been reported and compared to a conventional synthesis. The Schiff base ligand (SBL) obtained from <i>p</i>-vanillin and 4-nitro-<i>o</i>-phenylene diamine was further complexed with transition metals to verify the ligand's metal complexing ability. The resultant metal complexes were stable. The structures of the Schiff base and its metal complexes were deduced based on FTIR, <sup>1</sup>H NMR, electronic absorption spectra, thermogravimetric analysis, and density functional theory (DFT) studies. The reactivity and nonlinear optical (NLO) properties of SBL were studied using computational methods. The results indicate that SBL is a potential NLO material for upcoming opto-electronic devices.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 47","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145706340","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
Structural, Spectroscopic, Linear, and Nonlinear Optical Analyses of Oxalic Acid Ammonium Dichromate Single Crystal for Photonic Applications 用于光子应用的草酸重铬酸铵单晶的结构、光谱、线性和非线性光学分析
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-09 DOI: 10.1002/slct.202505585
M. Meena, V. Chithambaram, K. Sundaresan, S. Sahaya Jude Dhas

The slow evaporation solution growth method was employed to successfully grow single crystals of oxalic acid ammonium dichromate (OAAD). x-Ray diffraction (XRD) examination was utilized to verify the grown samples' structural integrity and crystallinity. Thorough spectroscopic analyses, such as FTIR spectroscopy and UV–vis–NIR absorption, demonstrated the presence of functional groups related to nonlinear optical (NLO) activity as well as an optical transparency window. To evaluate the material's suitability for photonic applications, linear optical metrics, including the absorption coefficient, refractive index, and optical band gap, were computed. The Kurtz–Perry powder approach was implemented to assess nonlinear optical behavior, and the results validated the efficiency of second harmonic generation (SHG), indicating a high NLO response. The effective relative second harmonic generation efficiency of OAAD is 0.93 times greater than that of the reference material KDP. The broad band gap, demonstrable SHG efficiency, and good optical transparency of OAAD crystals highlight their potential as prospective candidates for advanced photonic and optoelectronic devices.

采用慢蒸发溶液生长法制备了草酸重铬酸铵(OAAD)单晶。利用x射线衍射(XRD)检查了生长样品的结构完整性和结晶度。全面的光谱分析,如FTIR光谱和UV-vis-NIR吸收,证明了与非线性光学(NLO)活性相关的官能团的存在以及光学透明窗口。为了评估材料在光子应用中的适用性,计算了线性光学指标,包括吸收系数、折射率和光学带隙。采用Kurtz-Perry粉末方法来评估非线性光学行为,结果验证了二次谐波产生(SHG)的效率,表明具有高的NLO响应。OAAD的有效相对二次谐波产生效率是标准材料KDP的0.93倍。OAAD晶体的宽带隙、可证明的SHG效率和良好的光学透明度突出了它们作为先进光子和光电子器件的潜在候选物的潜力。
{"title":"Structural, Spectroscopic, Linear, and Nonlinear Optical Analyses of Oxalic Acid Ammonium Dichromate Single Crystal for Photonic Applications","authors":"M. Meena,&nbsp;V. Chithambaram,&nbsp;K. Sundaresan,&nbsp;S. Sahaya Jude Dhas","doi":"10.1002/slct.202505585","DOIUrl":"https://doi.org/10.1002/slct.202505585","url":null,"abstract":"<div>\u0000 \u0000 <p>The slow evaporation solution growth method was employed to successfully grow single crystals of oxalic acid ammonium dichromate (OAAD). x-Ray diffraction (XRD) examination was utilized to verify the grown samples' structural integrity and crystallinity. Thorough spectroscopic analyses, such as FTIR spectroscopy and UV–vis–NIR absorption, demonstrated the presence of functional groups related to nonlinear optical (NLO) activity as well as an optical transparency window. To evaluate the material's suitability for photonic applications, linear optical metrics, including the absorption coefficient, refractive index, and optical band gap, were computed. The Kurtz–Perry powder approach was implemented to assess nonlinear optical behavior, and the results validated the efficiency of second harmonic generation (SHG), indicating a high NLO response. The effective relative second harmonic generation efficiency of OAAD is 0.93 times greater than that of the reference material KDP. The broad band gap, demonstrable SHG efficiency, and good optical transparency of OAAD crystals highlight their potential as prospective candidates for advanced photonic and optoelectronic devices.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 47","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145706518","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
An Efficient Synthesis of Solriamfetol Hydrochloride Substantially Free From Impurities: Identification, Synthesis, and Characterization of Novel Impurities 一种基本无杂质的索利氨酚盐酸盐的高效合成:新杂质的鉴定、合成和表征
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-09 DOI: 10.1002/slct.202505159
Dattatraya M. Chaudhari, Jaydeo T. Kilbile, Sanket P. Zanjad, Suchita S. Gadekar, Sarang V. Babar, Kiran Jawale, Suryakant B. Sapkal

An improved, novel, and efficient three-step synthetic process for the production of solriamfetol hydrochloride (1), an anti-narcolepsy medication designed to address excessive daytime sleepiness, has been disclosed. This method achieves an overall yield of 82% and demonstrates purity exceeding 99.95%, as confirmed by HPLC analysis. The superlative reaction conditions were identified by assessing the impurity profile and its formation during the synthesis. Six significant process-related impurities were identified and characterized, with optimizations resulting in a reduction of impurity levels below 0.05%, thereby ensuring compliance with ICH guidelines (ICH Q3A/B guidelines). The improved three-step synthetic protocol for Solriamfetol hydrochloride, substantially free from impurities, employs milder reaction conditions, a shorter cycle time, and the use of non-hazardous reagents, resulting in enhanced process safety. The developed synthesis method is robust, cost-effective, reproducible, and suitable for commercial production. The high purity (HPLC purity: 99.95%) of the final Solriamfetol hydrochloride (API) enhances product safety by minimizing potential impurities to meet a regulatory-compliant approach for the large-scale manufacture of Solriamfetol hydrochloride with improved quality and consistency.

一种改进的、新颖的、高效的三步合成工艺,用于生产盐酸索利氨酚(1),一种旨在解决白天过度嗜睡的抗发作性睡病药物,已经公开。经高效液相色谱分析证实,该方法总收率为82%,纯度超过99.95%。通过评价合成过程中的杂质分布及其形成,确定了最佳反应条件。鉴定并表征了6种重要的工艺相关杂质,通过优化将杂质水平降低到0.05%以下,从而确保符合ICH指南(ICH Q3A/B指南)。改进后的盐酸索利氨酚三步合成方案基本上不含杂质,反应条件温和,周期时间短,使用无危险试剂,提高了工艺安全性。该合成方法稳健性好,成本低,重复性好,适合于商业化生产。高纯度(高效液相色谱纯度为99.95%),最大限度地减少了潜在的杂质,提高了产品的安全性,满足了大规模生产盐酸索利氨fetol的监管要求,提高了质量和一致性。
{"title":"An Efficient Synthesis of Solriamfetol Hydrochloride Substantially Free From Impurities: Identification, Synthesis, and Characterization of Novel Impurities","authors":"Dattatraya M. Chaudhari,&nbsp;Jaydeo T. Kilbile,&nbsp;Sanket P. Zanjad,&nbsp;Suchita S. Gadekar,&nbsp;Sarang V. Babar,&nbsp;Kiran Jawale,&nbsp;Suryakant B. Sapkal","doi":"10.1002/slct.202505159","DOIUrl":"https://doi.org/10.1002/slct.202505159","url":null,"abstract":"<div>\u0000 \u0000 <p>An improved, novel, and efficient three-step synthetic process for the production of solriamfetol hydrochloride (<b>1</b>), an anti-narcolepsy medication designed to address excessive daytime sleepiness, has been disclosed. This method achieves an overall yield of 82% and demonstrates purity exceeding 99.95%, as confirmed by HPLC analysis. The superlative reaction conditions were identified by assessing the impurity profile and its formation during the synthesis. Six significant process-related impurities were identified and characterized, with optimizations resulting in a reduction of impurity levels below 0.05%, thereby ensuring compliance with ICH guidelines (ICH Q3A/B guidelines). The improved three-step synthetic protocol for Solriamfetol hydrochloride, substantially free from impurities, employs milder reaction conditions, a shorter cycle time, and the use of non-hazardous reagents, resulting in enhanced process safety. The developed synthesis method is robust, cost-effective, reproducible, and suitable for commercial production. The high purity (HPLC purity: 99.95%) of the final Solriamfetol hydrochloride (API) enhances product safety by minimizing potential impurities to meet a regulatory-compliant approach for the large-scale manufacture of Solriamfetol hydrochloride with improved quality and consistency.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 47","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145706538","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
Design, Synthesis, Molecular Docking Studies, Antioxidant Effects, and Enzyme Inhibition of 3-Aryl-4-Hydroxy-6-Methyl-2H-Pyran-2-One Derivatives as Mushroom Tyrosinase Inhibitors 蘑菇酪氨酸酶抑制剂3-芳基-4-羟基-6-甲基- 2h -吡喃-2- one衍生物的设计、合成、分子对接研究、抗氧化作用和酶抑制
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-09 DOI: 10.1002/slct.202504746
Somaye Karimian, Donya Mazheri, Somaye Pirhadi, Maryam Shahriyari, Mohammadbagher Bahmani, Razieyeh Sabet, Mehdi Khoshneviszadeh

In this study, thirteen derivatives of 3-aryl-4-hydroxy-6-methyl-2H-pyran-2-one (3a–3m) were rationally designed and synthesized as potential tyrosinase inhibitors. All synthesized structures were confirmed by 1H NMR, 13C NMR, ESI–MS, IR, and elemental analysis. In the next step, it was found that compounds (3i) and (3j) exhibit the most potent tyrosinase inhibitory activities, with IC50 values of 1.56 ± 0.21 and 1.82 ± 0.11 µM, respectively, and significantly outperform the reference inhibitor, kojic acid (IC50 = 9.3 ± 1.27 µM). Antioxidant evaluation using the DPPH assay revealed weak radical scavenging activities (22.97%–36.47%) of all derivatives, suggesting that their inhibitory action is likely unrelated to antioxidant properties. Kinetic studies indicated that compound (3i) acts as a mixed-type inhibitor with an inhibition constant (Ki) of 2.2 µM. Molecular docking studies demonstrated favorable binding interactions of compounds (3i) and (3j) within the tyrosinase active site, involving coordination with copper ions and hydrogen bonding with key residues. These findings were further validated by molecular dynamics (MD) simulations, which confirmed the structural stability of the 3i-tyrosinase complex over a 100 ns simulation period. Overall, compounds (3i) and (3j) represent promising leads for the development of novel tyrosinase inhibitors for potential use in pharmaceutical, cosmetic, and food industry applications.

本研究合理设计合成了13种3-芳基-4-羟基-6-甲基- 2h -吡喃-2- 1 (3a-3m)衍生物,作为潜在的酪氨酸酶抑制剂。所有合成的结构均经1H NMR, 13C NMR, ESI-MS, IR和元素分析证实。在下一步,发现化合物(3i)和(3j)表现出最有效的酪氨酸酶抑制活性,IC50值分别为1.56±0.21和1.82±0.11µM,显著优于对照抑制剂曲酸(IC50 = 9.3±1.27µM)。使用DPPH法进行抗氧化评价显示,所有衍生物的自由基清除活性较弱(22.97%-36.47%),这表明它们的抑制作用可能与抗氧化性能无关。动力学研究表明,化合物(3i)为混合型抑制剂,抑制常数(Ki)为2.2µM。分子对接研究表明,化合物(3i)和(3j)在酪氨酸酶活性位点内具有良好的结合相互作用,包括与铜离子的配位和与关键残基的氢键。分子动力学(MD)模拟进一步验证了这些发现,证实了3i-酪氨酸酶复合物在100 ns模拟周期内的结构稳定性。总的来说,化合物(3i)和(3j)代表了在制药、化妆品和食品工业中潜在应用的新型酪氨酸酶抑制剂开发的有希望的线索。
{"title":"Design, Synthesis, Molecular Docking Studies, Antioxidant Effects, and Enzyme Inhibition of 3-Aryl-4-Hydroxy-6-Methyl-2H-Pyran-2-One Derivatives as Mushroom Tyrosinase Inhibitors","authors":"Somaye Karimian,&nbsp;Donya Mazheri,&nbsp;Somaye Pirhadi,&nbsp;Maryam Shahriyari,&nbsp;Mohammadbagher Bahmani,&nbsp;Razieyeh Sabet,&nbsp;Mehdi Khoshneviszadeh","doi":"10.1002/slct.202504746","DOIUrl":"https://doi.org/10.1002/slct.202504746","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, thirteen derivatives of 3-aryl-4-hydroxy-6-methyl-2<i>H</i>-pyran-2-one (<b>3a–3m</b>) were rationally designed and synthesized as potential tyrosinase inhibitors. All synthesized structures were confirmed by <sup>1</sup>H NMR, <sup>13</sup>C NMR, ESI–MS, IR, and elemental analysis. In the next step, it was found that compounds (<b>3i</b>) and (<b>3j</b>) exhibit the most potent tyrosinase inhibitory activities, with IC<sub>50</sub> values of 1.56 ± 0.21 and 1.82 ± 0.11 µM, respectively, and significantly outperform the reference inhibitor, kojic acid (IC<sub>50</sub> = 9.3 ± 1.27 µM). Antioxidant evaluation using the DPPH assay revealed weak radical scavenging activities (22.97%–36.47%) of all derivatives, suggesting that their inhibitory action is likely unrelated to antioxidant properties. Kinetic studies indicated that compound (<b>3i</b>) acts as a mixed-type inhibitor with an inhibition constant (<i>K</i><sub>i</sub>) of 2.2 µM. Molecular docking studies demonstrated favorable binding interactions of compounds (<b>3i</b>) and (<b>3j</b>) within the tyrosinase active site, involving coordination with copper ions and hydrogen bonding with key residues. These findings were further validated by molecular dynamics (MD) simulations, which confirmed the structural stability of the <b>3i</b>-tyrosinase complex over a 100 ns simulation period. Overall, compounds (<b>3i</b>) and (<b>3j</b>) represent promising leads for the development of novel tyrosinase inhibitors for potential use in pharmaceutical, cosmetic, and food industry applications.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 47","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145706512","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
Bridging Theory and Experiment in Ag Nanoplates for SERS Substrates SERS衬底银纳米板的桥接理论与实验
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-09 DOI: 10.1002/slct.202503205
Cristian Villa-Pérez, Luis Joaquín Mendoza-Herrera, Jesica M. J. Santillán, David Muñetón Arboleda, M. Sergio Moreno, Valeria Beatriz Arce

Silver nanostructures are extensively studied due to their unique properties and broad applicability. This work investigates the optical properties and field-enhancement potential of silver nanoplates (Ag-NPlates) synthesized via a two-step method. Optical extinction spectroscopy (OES) combined with theoretical analysis characterized the suspensions’ size distribution, morphology, and spectral behavior, complemented by TEM analysis. Both techniques revealed that the concentration of silver spherical nanoparticle seeds (Ag-Seeds) used critically influences the resulting Ag-NPlate characteristics. Decreasing the Ag-Seed concentration induces an infrared shift in the main plasmon peak compared to pure Ag-Seeds, corresponding to increased NPlate size. Size distributions centered at edge lengths of 12–15 nm and 34–36 nm were observed, yielding plasmon peaks at 543 nm (higher seed concentration) and 815 nm (lower seed concentration), respectively. Furthermore, the Ag-NPlates utility for sensing was demonstrated by successfully detecting brilliant blue dye (BB) using surface-enhanced Raman spectroscopy (SERS) upon their incorporation into an agarose gel.

银纳米结构由于其独特的性能和广泛的适用性而受到广泛的研究。本文研究了两步法合成银纳米片(Ag-NPlates)的光学性质和场增强势。光学消光光谱(OES)结合理论分析表征了悬浮液的粒径分布、形貌和光谱行为,并辅以TEM分析。两种技术都表明,使用的银球形纳米粒子种子(Ag-Seeds)的浓度严重影响所得ag - n板的特性。与纯Ag-Seed相比,降低Ag-Seed浓度会导致主等离子体峰的红外位移,这与增加的n板尺寸相对应。在12-15 nm和34-36 nm的边缘处观察到尺寸分布,分别在543 nm(高种子浓度)和815 nm(低种子浓度)处产生等离子体激元峰。此外,Ag-NPlates用于传感的实用性被证明是成功地检测亮蓝色染料(BB),使用表面增强拉曼光谱(SERS)将其掺入琼脂糖凝胶。
{"title":"Bridging Theory and Experiment in Ag Nanoplates for SERS Substrates","authors":"Cristian Villa-Pérez,&nbsp;Luis Joaquín Mendoza-Herrera,&nbsp;Jesica M. J. Santillán,&nbsp;David Muñetón Arboleda,&nbsp;M. Sergio Moreno,&nbsp;Valeria Beatriz Arce","doi":"10.1002/slct.202503205","DOIUrl":"https://doi.org/10.1002/slct.202503205","url":null,"abstract":"<div>\u0000 \u0000 <p>Silver nanostructures are extensively studied due to their unique properties and broad applicability. This work investigates the optical properties and field-enhancement potential of silver nanoplates (Ag-NPlates) synthesized via a two-step method. Optical extinction spectroscopy (OES) combined with theoretical analysis characterized the suspensions’ size distribution, morphology, and spectral behavior, complemented by TEM analysis. Both techniques revealed that the concentration of silver spherical nanoparticle seeds (Ag-Seeds) used critically influences the resulting Ag-NPlate characteristics. Decreasing the Ag-Seed concentration induces an infrared shift in the main plasmon peak compared to pure Ag-Seeds, corresponding to increased NPlate size. Size distributions centered at edge lengths of 12–15 nm and 34–36 nm were observed, yielding plasmon peaks at 543 nm (higher seed concentration) and 815 nm (lower seed concentration), respectively. Furthermore, the Ag-NPlates utility for sensing was demonstrated by successfully detecting brilliant blue dye (BB) using surface-enhanced Raman spectroscopy (SERS) upon their incorporation into an agarose gel.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 47","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145706517","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
Overview on Sodium Ion Batteries: Anode, Cathode, and Electrolytes 钠离子电池概述:阳极、阴极和电解质
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-08 DOI: 10.1002/slct.202505643
Jay Singh, S. S. Mallick, Bonamali Pal, Krishna Kumar Gupta, Sangita Roy

Sodium-ion batteries (SIBs) are an appealing alternative to lithium-ion technology, particularly for stationary energy storage, due to their lower cost, greater resource availability, and environmental sustainability. However, the cost advantages of stationary SIBs are inadequate to ensure widespread commercial use. Sodium ions have slower ionic transit and a lower energy density than lithium ions due to their bigger size and atomic weights. This constraint, however, can be overcome by the high-rate capability of sodium-based materials. SIB's key characteristics include high rate capability, compatibility for all climates, and total recyclability, which, when combined with cost savings, make them ideal for large-scale energy storage systems. As a result, SIBs offer great potential for real-world applications. Current SIBs have specific capacities ranging from 100 to 150 mAh/g and energy densities of around 100–150 Wh/kg. Although these figures are lower than those for high-performance lithium-ion batteries (LIBs), current research is gradually closing the gap. One of the primary goals for SIBs is to increase energy density to more than 200 Wh/kg and extend cycle life beyond 2000 cycles. Advanced cathode materials, like sodium manganese-based compounds and sodium iron phosphate, are being studied, as well as new anode materials like hard carbon. Looking ahead, the future of SIBs is bright. According to BloombergNEF, SIBs might grab 23% of the stationary storage market by 2030, equivalent to more over 50 GWh. However, if technology improvements speed and production processes are optimized using equipment similar to that used in LIBs, these forecasts may be exceeded.

钠离子电池(sib)是锂离子技术的一个有吸引力的替代品,特别是对于固定能量存储,因为它们成本更低,资源可用性更高,环境可持续性更强。然而,固定sib的成本优势不足以确保广泛的商业使用。由于钠离子的尺寸和原子量更大,它的离子传递速度比锂离子慢,能量密度也比锂离子低。然而,这种限制可以被钠基材料的高速率能力所克服。SIB的主要特点包括高速率能力,对所有气候的兼容性和完全可回收性,当结合成本节约时,使其成为大型储能系统的理想选择。因此,sib为实际应用程序提供了巨大的潜力。目前sib的容量范围为100 - 150 mAh/g,能量密度约为100 - 150 Wh/kg。虽然这些数字低于高性能锂离子电池(LIBs),但目前的研究正在逐渐缩小差距。sib的主要目标之一是将能量密度提高到200 Wh/kg以上,并将循环寿命延长到2000次以上。先进的阴极材料,如锰基化合物钠和磷酸铁钠,以及新的阳极材料,如硬碳,正在研究中。展望未来,SIBs的前景是光明的。据彭博新能源财经报道,到2030年,sib可能会占据23%的固定存储市场,相当于超过50gwh。然而,如果使用类似于lib的设备来优化技术改进速度和生产过程,则可能会超过这些预测。
{"title":"Overview on Sodium Ion Batteries: Anode, Cathode, and Electrolytes","authors":"Jay Singh,&nbsp;S. S. Mallick,&nbsp;Bonamali Pal,&nbsp;Krishna Kumar Gupta,&nbsp;Sangita Roy","doi":"10.1002/slct.202505643","DOIUrl":"https://doi.org/10.1002/slct.202505643","url":null,"abstract":"<div>\u0000 \u0000 <p>Sodium-ion batteries (SIBs) are an appealing alternative to lithium-ion technology, particularly for stationary energy storage, due to their lower cost, greater resource availability, and environmental sustainability. However, the cost advantages of stationary SIBs are inadequate to ensure widespread commercial use. Sodium ions have slower ionic transit and a lower energy density than lithium ions due to their bigger size and atomic weights. This constraint, however, can be overcome by the high-rate capability of sodium-based materials. SIB's key characteristics include high rate capability, compatibility for all climates, and total recyclability, which, when combined with cost savings, make them ideal for large-scale energy storage systems. As a result, SIBs offer great potential for real-world applications. Current SIBs have specific capacities ranging from 100 to 150 mAh/g and energy densities of around 100–150 Wh/kg. Although these figures are lower than those for high-performance lithium-ion batteries (LIBs), current research is gradually closing the gap. One of the primary goals for SIBs is to increase energy density to more than 200 Wh/kg and extend cycle life beyond 2000 cycles. Advanced cathode materials, like sodium manganese-based compounds and sodium iron phosphate, are being studied, as well as new anode materials like hard carbon. Looking ahead, the future of SIBs is bright. According to BloombergNEF, SIBs might grab 23% of the stationary storage market by 2030, equivalent to more over 50 GWh. However, if technology improvements speed and production processes are optimized using equipment similar to that used in LIBs, these forecasts may be exceeded.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 46","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145739440","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
Steroid-Thiazoline Conjugates as New Cytotoxic Agents: Synthesis, Bioevaluation, and In Silico Studies 类固醇-噻唑啉缀合物作为新的细胞毒性药物:合成、生物评价和硅研究
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-08 DOI: 10.1002/slct.202505020
Fei Yang, Manli Liu, Liping Duan, Yong Min, Hongtao Hu, Kaimei Wang, Shaoyong Ke

Steroids, commonly containing a distinct four rings carbon scaffold, are an important class of natural products with diverse biofunctions, which mainly include plant sterols, bile acids, cardiac glycosides, steroid saponins, steroid alkaloids, etc., and have aroused growing interest in the fields of bioorganic and pharmaceutical research. To facilitate the development of novel chemical entities with potential cytotoxic activity, a series of skeleton diversity–guided steroid-thiazoline conjugates were designed and synthesized. All target compounds were evaluated for their in vitro inhibitory activity against human melanoma (A875) and hepatocellular carcinoma (Huh7) cell lines. The results showed that most of the newly synthesized compounds exhibited potent cytotoxic effects compared to 5-fluorouracil (5-FU). Furthermore, comprehensive structure-activity relationship analyses, supported by inhibition data and in silico studies, revealed that the nature of the steroidal scaffold significantly influences biological activity.

类固醇是一类重要的具有多种生物功能的天然产物,主要包括植物甾醇类、胆汁酸类、心糖苷类、类固醇皂苷类、类固醇生物碱类等,在生物有机和药物研究领域引起了越来越多的兴趣。为了促进具有潜在细胞毒活性的新型化学实体的开发,设计并合成了一系列骨架多样性引导的类固醇-噻唑啉偶联物。所有目标化合物均被评估其对人黑色素瘤(A875)和肝细胞癌(Huh7)细胞系的体外抑制活性。结果表明,与5-氟尿嘧啶(5-FU)相比,大多数新合成的化合物具有较强的细胞毒作用。此外,综合的构效关系分析,在抑制数据和计算机研究的支持下,揭示了甾体支架的性质显著影响生物活性。
{"title":"Steroid-Thiazoline Conjugates as New Cytotoxic Agents: Synthesis, Bioevaluation, and In Silico Studies","authors":"Fei Yang,&nbsp;Manli Liu,&nbsp;Liping Duan,&nbsp;Yong Min,&nbsp;Hongtao Hu,&nbsp;Kaimei Wang,&nbsp;Shaoyong Ke","doi":"10.1002/slct.202505020","DOIUrl":"https://doi.org/10.1002/slct.202505020","url":null,"abstract":"<div>\u0000 \u0000 <p>Steroids, commonly containing a distinct four rings carbon scaffold, are an important class of natural products with diverse biofunctions, which mainly include plant sterols, bile acids, cardiac glycosides, steroid saponins, steroid alkaloids, etc., and have aroused growing interest in the fields of bioorganic and pharmaceutical research. To facilitate the development of novel chemical entities with potential cytotoxic activity, a series of skeleton diversity–guided steroid-thiazoline conjugates were designed and synthesized. All target compounds were evaluated for their in vitro inhibitory activity against human melanoma (A875) and hepatocellular carcinoma (Huh7) cell lines. The results showed that most of the newly synthesized compounds exhibited potent cytotoxic effects compared to 5-fluorouracil (5-FU). Furthermore, comprehensive structure-activity relationship analyses, supported by inhibition data and in silico studies, revealed that the nature of the steroidal scaffold significantly influences biological activity.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 46","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145739442","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
期刊
ChemistrySelect
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1