ChemistrySelect最新文献_第9页

Comprehensive Study of Ascorbic Acid with Solvent Interactions: Structural, Spectroscopic, and Biological Properties 抗坏血酸与溶剂相互作用的综合研究：结构、光谱和生物学性质

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-05-21 DOI: 10.1002/slct.202500863

P. Divya, V. S. Jeba Reeda, A. Amala Jeya Ranchani, R. Shahidha, R. Suja, Saleem Javed, Nazia Siddiqui, Khaled Althubeiti

{"title":"Comprehensive Study of Ascorbic Acid with Solvent Interactions: Structural, Spectroscopic, and Biological Properties","authors":"P. Divya, V. S. Jeba Reeda, A. Amala Jeya Ranchani, R. Shahidha, R. Suja, Saleem Javed, Nazia Siddiqui, Khaled Althubeiti","doi":"10.1002/slct.202500863","DOIUrl":"https://doi.org/10.1002/slct.202500863","url":null,"abstract":"Oxidoreductases are a diverse group of chemical molecules found in microorganisms, plants, animals, and so forth. These materials participate in reactions that involve electron relocation, proton/hydrogen elimination by facilitating the exchange of electrons. The investigation into the molecular structure of ascorbic acid (ASBA) employed a range of spectroscopy approaches. Geometrical characteristics were optimized, and vibrational frequencies were determined using DFT wherein study analyzed the differences in geometries resulting from the replacement of the electronegative atom and the intramolecular interactions also in vibrational study red shifting happens because of intramolecular C-H···O interaction. ASBA exhibits energy gaps in solvents as 5.4 eV, ethanol 5.1 eV, heptane 5.16 eV, and methanol 5.20 eV and experimentally value is 5.1 eV. The C─H···O interaction significantly influenced the topological analysis, including ELF, RDG, LOL yielding positive outcomes. Docking study against oxidoreductase protein, 5ZLG, revealed good binding. Subsequent molecular dynamic modeling demonstrated fluctuations in the RMSD of 5ZLG protein, ranging from 2.9 to 7.5 nm furthermore in MMPBSA average effective free energy is −0.21 ± 3.17 kcal/mol. ASBA for PC1 and PC2 range from approximately −10 to 7.5 and from approximately −10 to 3.5, respectively, combined with FEL has Gibbs free energy ranged from 0 to 14 kJ/mol.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 20","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144108715","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

A Phosphinonitronyl Nitroxide 一种磷硝基氮氧化物

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-05-21 DOI: 10.1002/slct.202501554

Igor A. Zayakin, Alexander A. Korlyukov, Mikhail A. Syroeshkin, Evgeny M. Kadilenko, Nina P. Gritsan, Evgeny V. Tretyakov

{"title":"A Phosphinonitronyl Nitroxide","authors":"Igor A. Zayakin, Alexander A. Korlyukov, Mikhail A. Syroeshkin, Evgeny M. Kadilenko, Nina P. Gritsan, Evgeny V. Tretyakov","doi":"10.1002/slct.202501554","DOIUrl":"https://doi.org/10.1002/slct.202501554","url":null,"abstract":"Nitronyl nitroxides are widely used in chemistry, physics, and materials science because of their inherently high reactivity and magnetic activity, but the synthesis of C(2)-organoelement derivatives is still a challenge. This paper describes effective synthesis and properties of the first nitronyl nitroxide carrying an additional redox-active phosphine group, namely 1,3,5,7-tetramethyl-8-(4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl-2-yl)-2,4,6-trioxa-8-phosphaadamantane. This phosphinonitronyl nitroxide was prepared by reacting lithiated nitronyl nitroxide with 8-bromo-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphaadamantane. The paramagnet was characterized by cyclic voltammetry and electron spin resonance (ESR), infrared, and UV/vis spectroscopy supported by quantum chemical calculations. Molecular and crystal structure of the phosphinonitronyl nitroxide was established by X-ray structural analysis. ESR spectroscopy and density functional theory (DFT) calculations proved spin delocalization onto the phosphorus atom. According to the cyclic-voltammetry data, oxidation of the phosphinonitronyl nitroxide takes place quasi-reversibly at E1/2 = 0.76 V, and its reduction occurs chemically and electrochemically reversibly at E1/2 = −0.95 V (rel. Ag/AgCl).","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 20","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144108711","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 Synthesis, Drug Design, In Vitro Antibacterial and Antioxidant Activities, DFT Analysis, and MD Analyses of Two N-Naphthoyl Benzoxazolone and Benzothiazolone Derivatives 两种n -萘酰基苯并恶唑酮和苯并噻唑酮衍生物的绿色合成、药物设计、体外抗菌和抗氧化活性、DFT分析和MD分析

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-05-21 DOI: 10.1002/slct.202500890

Hanene Nessaibia, Dr. Oussama Khaoua, Dr. Faouzi Guenadil, Pr. Abdelatif Messaoudi, Pr. Noura Benbellat

{"title":"Green Synthesis, Drug Design, In Vitro Antibacterial and Antioxidant Activities, DFT Analysis, and MD Analyses of Two N-Naphthoyl Benzoxazolone and Benzothiazolone Derivatives","authors":"Hanene Nessaibia, Dr. Oussama Khaoua, Dr. Faouzi Guenadil, Pr. Abdelatif Messaoudi, Pr. Noura Benbellat","doi":"10.1002/slct.202500890","DOIUrl":"https://doi.org/10.1002/slct.202500890","url":null,"abstract":"This study presents the synthesis of N-naphthoyl-2(3H)-benzoxazolone (4a) and N-naphthoyl-2(3H)-benzothiazolone (4b) using an eco-friendly method with montmorillonite K10 as a catalyst under ultrasound irradiation. The approach follows green chemistry principles and offers a sustainable route for drug development. The reactions produced high yields in a short time. Structural confirmation was achieved through FT-IR, NMR, and GC-MS. In vitro antibacterial tests showed that 4b, being more reactive, is more potent against Bacillus cereus and Salmonella typhimurium. Its smaller HOMO-LUMO gap energy and higher electron affinity enhance its interactions with bacterial cells. Additionally, 4b exhibited slightly better antioxidant activity than 4a in the DPPH assay. Molecular docking studies showed strong binding to nitric oxide synthase (1M8D) and dihydropteroate synthase (3TZF) enzymes. DFT analyses revealed valuable insights into their chemical reactivity, while SwissADME analysis highlighted favorable physicochemical properties. Further optimization, solubility improvements, and in vivo testing are needed to fully explore their therapeutic potential.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 20","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144108843","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

Sulfate and Functional Groups Modify the Helical Conformation of Iota -Carrageenan Insight Difference in the Biological Activities 硫酸盐和官能团修饰Iota - carragean的螺旋构象

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-05-20 DOI: 10.1002/slct.202500837

Vinod Balakrishna, Ganesan Mohan, Cheettayil Kavungal Vishnu, Dhanya Punjamgod, Rathinam Raja, Kulanthaiyesu Arunkumar

{"title":"Sulfate and Functional Groups Modify the Helical Conformation of Iota -Carrageenan Insight Difference in the Biological Activities","authors":"Vinod Balakrishna, Ganesan Mohan, Cheettayil Kavungal Vishnu, Dhanya Punjamgod, Rathinam Raja, Kulanthaiyesu Arunkumar","doi":"10.1002/slct.202500837","DOIUrl":"https://doi.org/10.1002/slct.202500837","url":null,"abstract":"The biological activity of seaweed sulfated polysaccharides depends on chain length, functional groups, and molecular weight, but their structural dynamics in solution projecting functional groups for bioactivity remain unexplored. This study evaluated the biological activity of ι-carrageenan fractions extracted from red seaweed, Solieria robusta, based on sulfate content and helical conformation. The extracted ι-carrageenan was dialyzed into three fractions (<3.5, 3.5–14, and >14 kDa), with the >14 kDa fraction further hydrolyzed into sub-fractions. Sulfate content was highest in the extracted <3.5 kDa, followed by >14 kDa and 3.5–14 kDa, while bioactivity was highest in 3.5–14 kDa. HeLa cell cytotoxicity was also highest in extracted 3.5–14 kDa, with the lowest IC50 value. FTIR confirmed ι-carrageenan and sulfate groups (830 cm−¹) in all fractions. AFM showed high bioactivity in sulfate-rich fractions with packed helices, while hydrolyzed fractions had irregular folding and low bioactivity. This study concludes that the bioactivity of carrageenan fractions depends on chain length, sulfate, and functional group intactness, and their associated dynamic helical conformation. The 3.5–14 kDa fractions of ι-carrageenan, with high sulfate content and distinct helical conformation with regular average folding, showed good cytotoxicity against HeLa cells, making it a promising material for biomedical applications.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 19","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144091599","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

One-Step Hydrothermal Synthesis of Nanowire NiCo-LDH/Mn3O4/rGO Electrode Materials for Supercapacitors towards Excellent Electrochemical Performance 一步水热合成纳米线NiCo-LDH/Mn3O4/rGO超级电容器电极材料

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-05-20 DOI: 10.1002/slct.202501222

Judong Guo, Meini Yuan, Rui Wang, Lezhang Yin, Zihe Xu

{"title":"One-Step Hydrothermal Synthesis of Nanowire NiCo-LDH/Mn3O4/rGO Electrode Materials for Supercapacitors towards Excellent Electrochemical Performance","authors":"Judong Guo, Meini Yuan, Rui Wang, Lezhang Yin, Zihe Xu","doi":"10.1002/slct.202501222","DOIUrl":"https://doi.org/10.1002/slct.202501222","url":null,"abstract":"Manganese-based materials are widely used as the study of supercapacitor electrode materials due to their high theoretical specific capacitance and abundant resources. At the same time, graphene as a highly conductive material has also attracted considerable attention in the field of electrode materials. In this study, one-step hydrothermal method was used to prepare a novel nanowire-like NiCo-LDH/Mn3O4/rGO electrode material by growing NiCo-LDH/Mn3O4 nanowires on the surface of reduced graphene oxide (rGO) nanosheets. Nanowire and nanonet NiCo-LDH/Mn3O4/rGO electrode materials were prepared by controlling the reaction time. When the reaction time was 6 h, the nanonet NiCo-LDH/Mn3O4/rGO-6 electrode material composed of a large number of interlocking growing nanowires exhibited excellent electrochemical performance. At a current density of 1 A g−1, it achieved a high specific capacitance of 1582 F g−1. After 4000 cycles at a current density of 10 A g−1, it retained 87.2% of its capacitance. The asymmetric NiCo-LDH/Mn3O4/rGO-6//AC device assembled with a working voltage of 1.6 V exhibited a high energy density of 32.7 Wh kg−1 at a power density of 1293 W kg−1. After 5000 charge-discharge cycles at a current density of 5 A g−1, the capacitance retention rate was as high as 92.4%.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 19","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144091601","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

Comparative Assessment of Amine-Functionalized KIT-5 and KIT-6 Mesoporous Silica as Carriers for Lornoxicam Adsorption and Release 胺功能化KIT-5和KIT-6介孔二氧化硅作为氯诺昔康吸附释放载体的比较研究

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-05-20 DOI: 10.1002/slct.202500582

Ali H. Khalbas, Talib M. Albayati, Issam K. Salih, Hasan Sh. Majdi

{"title":"Comparative Assessment of Amine-Functionalized KIT-5 and KIT-6 Mesoporous Silica as Carriers for Lornoxicam Adsorption and Release","authors":"Ali H. Khalbas, Talib M. Albayati, Issam K. Salih, Hasan Sh. Majdi","doi":"10.1002/slct.202500582","DOIUrl":"https://doi.org/10.1002/slct.202500582","url":null,"abstract":"In this research, Mesoporous silica KIT-5 and KIT-6 were prepared using template sol–gel method. The synthesized particles were functionalized through post-grafting method with (3-Aminopropyl) trimethoxysilane (APTMS) to form (KIT5-NH2) and (KIT6-NH2) as carriers for lornoxicam (LOX) loading and release. The biocompatibility of synthesized materials was investigated by employing MTT assay with the use of normal rat embryo fibroblast cell line (REF). The results showed that, when unmodified KIT-5 and KIT-6 were used, the amount of LOX adsorbed was negligible, with no scientific value. In contrast, the loading efficiency of LOX increased to reach the maximum value of 59.8% and 72.5% in the case of using modified KIT5-NH2 and KIT6-NH2, respectively. The loading process was found to follow Langmuir and Temkin isotherms, with a maximum adsorption capacities of 25.87 and 43.23 mg/g for KIT5-NH2 and KIT6-NH2, respectively. In addition, the adsorption kinetics of LOX fit very well with a model of pseudo-second-order. The release profile revealed a combination of initial burst release and prolonged sustained release, with the maximum LOX release of 56.43% and 61.95% at pH 7.4 compared to only 39.15% and 46.97% at pH 1.2 for KIT5-NH2 and KIT6-NH2, respectively. In addition, The release process followed the Higuchi model with predominant Fickian diffusion. Cytotoxicity tests showed over 90% cell viability, confirming the carriers' biocompatibility and potential for drug delivery.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 19","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144091947","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 and Antitumor Activity Evaluation of Indole Derivatives Containing Thiadiazole and Urea Motifs 含噻二唑和尿素基序吲哚衍生物的设计、合成及抗肿瘤活性评价

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-05-20 DOI: 10.1002/slct.202500692

Guiyun Wu, Nianlin Feng, Yue Zhou, Chengpeng Li, Xue Yang, Zhurui Li, Chenchen Li, Danping Chen, Zhenchao Wang

引用次数: 0

Theoretical Examination and Exploration of Intermolecular Interactions and Chemical Reactivity of Nitrofurantoin-4-Hydroxy Benzamide Co-Crystal 呋喃妥英-4-羟基苯甲酰胺共晶分子间相互作用及化学反应性的理论考察与探索

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-05-20 DOI: 10.1002/slct.202500703

Sarita Yadav, Anuradha Shukla, Shamoon Ahmad Siddiqui

{"title":"Theoretical Examination and Exploration of Intermolecular Interactions and Chemical Reactivity of Nitrofurantoin-4-Hydroxy Benzamide Co-Crystal","authors":"Sarita Yadav, Anuradha Shukla, Shamoon Ahmad Siddiqui","doi":"10.1002/slct.202500703","DOIUrl":"https://doi.org/10.1002/slct.202500703","url":null,"abstract":"This study explores the molecular, electronic, and chemical modifications of nitrofurantoin (NF) upon co-crystallization with 4-hydroxybenzamide (4HBAM), resulting in the formation of a NF–4HBAM (1:2) co-crystal. Molecular geometries were optimized using Density Functional Theory (DFT) at the B3LYP/6–31G(d,p) level via Gaussian09 to evaluate the impact of co-crystallization on NF's physicochemical properties. The co-crystal exhibited enhanced reactivity, characterized by increased polarizability, reduced kinetic stability, and greater chemical softness compared to the individual components, indicating stronger intermolecular interactions and a more compact molecular arrangement. Molecular Electrostatic Potential (MEP) surface mapping revealed distinct electrophilic and nucleophilic reactive sites. Natural Bond Orbital (NBO) analysis confirmed significant conjugative and hyperconjugative interactions, with second-order stabilization energies supporting the presence of strong hydrogen bonding. The co-crystal also demonstrated promising non-linear optical (NLO) behavior, evidenced by a high dipole moment (μ = 12.3556), polarizability (α = –30.1834 × 10⁻2⁴ e.s.u), and first-order hyperpolarizability (β₀ = 1.589 × 10⁻3⁰ e.s.u), suggesting potential optoelectronic applications. Additionally, the Fermi energy of NF-4HBAM is 2.8364 eV, observed through density of states (DOS) analysis, which highlights enhanced electronic performance. These findings underscore the role of co-crystallization in tuning NF's pharmaceutical and functional properties.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 19","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144091946","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

Cu─Mg─Al LDH: An Efficient Catalyst for Knoevenagel Condensation Cu─Mg─Al LDH: Knoevenagel缩合的高效催化剂

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-05-20 DOI: 10.1002/slct.202500876

Shashikant S. Gholap, Abhimanyu K. Yadav, Prakash D. Vaidya

引用次数: 0

Ruthenium Nanoparticles RuNPs@[COK-12]─NH2 and RuNPs@[COK-12]─NH2-imid as Efficient Heterogeneous Catalysts for H2 Production from NaBH4 Hydrolysis 钌纳米颗粒RuNPs@[COK-12]─NH2和RuNPs@[COK-12]─NH2-酰亚胺催化NaBH4水解制氢

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-05-19 DOI: 10.1002/slct.202501482

Hind Al-shaikh, Julian G. Knight, Jamal Lasri

{"title":"Ruthenium Nanoparticles RuNPs@[COK-12]─NH2 and RuNPs@[COK-12]─NH2-imid as Efficient Heterogeneous Catalysts for H2 Production from NaBH4 Hydrolysis","authors":"Hind Al-shaikh, Julian G. Knight, Jamal Lasri","doi":"10.1002/slct.202501482","DOIUrl":"https://doi.org/10.1002/slct.202501482","url":null,"abstract":"The development of an efficient methodology for enhancing the catalytic efficiency toward hydrolysis of sodium borohydride (NaBH4) is of vital significance but remains a long-standing challenge. In this work, RuNPs@[COK-12]─NH2 2a and RuNPs@[COK-12]─NH2-imid 2b were synthesized and fully characterized by several analytical techniques. The supported RuNPs 2a and 2b catalyze the release of H2 from NaBH4 with remarkable proficiencies, and catalyst 2b was found to be more effective than its counterpart 2a. A TOF of 176.3 moleH2.molcat−1 min−1 for 2b was attained when the hydrolytic reaction was conducted with a low catalyst loading of 0.1 mol%. The reaction kinetics investigations revealed that the hydrolysis is first order in catalyst and NaBH4 with apparent Ea of 32.1 and 29.0 kJ mol−1 for RuNPs catalysts 2a and 2b, respectively. The efficacy of RuNPs 2b for the hydrolysis of NaBH4 showed that the catalytic process is significantly faster in H2O than in D2O with KIE kH/kD = 2.6. Furthermore, RuNPs 2b retains 80% of its initial catalytic activity after 5th cycles.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 19","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144091407","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