ChemistrySelect最新文献

{"title":"Exploration of 1,3,4-oxadiazoles Engrafted With Indole and Phthalimide Scaffolds as Multi Target Peroxidase, Acetylcholinesterase, and Butyrylchloinesterase Inhibitors: Synthesis, DFT Calculations, and Molecular Docking Studies","authors":"B. Jaishree,&nbsp;S. M. Basavarajaiah,&nbsp;Prashantha Karunakar,&nbsp;Sunil Laxman Dhonnar,&nbsp;G. Y. Nagesh,&nbsp;M. Punithkumar,&nbsp;P. Bhargav,&nbsp;K. J. Vishwas Aradhya","doi":"10.1002/slct.202404925","DOIUrl":"https://doi.org/10.1002/slct.202404925","url":null,"abstract":"<p>Here, we present the structural and pharmacological characteristics of 2-(4-(5-(3,5-disubstituted-1<i>H</i>-indol-2-yl)-1,3,4-oxadiazol-2-yl)phenyl)isoindoline-1,3-diones <b>5(a-h)</b> as a strong antioxidant and anti-Alzheimer's disease activity using a synergistic combination of theoretical and experimental techniques. The structures of novel compounds were analyzed by spectral analysis (IR, NMR and Mass spectrometry). DFT calculations were analyzed for the selected compounds by applying the B3LYP hybrid functional and the 6–31G (d, p) basis set. The predictions regarding ADMET properties, drug-likeness, and toxicity, including favorable bioavailability of all the synthesized compounds were disclosed. All the newly synthesized compounds <b>5(a–h)</b> were illustrated well to comparable inhibitory potentials ranging from <i>IC</i>₅₀ values 12.12 ± 0.02 µM to 36.31 ± 0.26 µM, 04.08 ± 0.86 µM to 12.42 ± 0.32 µM, and 08.05 ± 0.06 µM to 26.36 ± 0.52 µM against <i>peroxidase</i>, <i>acetylcholinesterase</i> (AChE) and <i>butyrylcholinesterase</i> (BChE) respectively. Amongst, compound <b>5a</b> showed excellent inhibitory activity with <i>IC</i>₅₀ values 12.12 ± 0.02 µM, 04.08 ± 0.86, and 08.05 ± 0.06 against peroxidase, acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) respectively. Finally, aforesaid compounds were taken for the in silico molecular modeling against cytochrome c peroxidase (PDB id: 2 × 08), acetylcholinesterase (PDB ID: 7E3H), and butyrylcholinesterase (PDB ID: 4BDS).</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"State-of-the-Art in Co₃O₄ Nanoparticle Synthesis and Applications: Toward a Sustainable Future","authors":"Sanjeev Kumar,&nbsp;Arshdeep Kaur,&nbsp;Jyoti Gaur,&nbsp;Pritpal Singh,&nbsp;Harpreet Kaur,&nbsp;Sandeep Kaushal,&nbsp;Jasvir Dalal,&nbsp;Mrinmoy Misra","doi":"10.1002/slct.202405147","DOIUrl":"https://doi.org/10.1002/slct.202405147","url":null,"abstract":"<p>Cobalt oxide nanoparticles (Co₃O₄ NPs) have emerged as highly versatile materials, recognized for their unique physicochemical properties, including superior thermal stability, magnetic characteristics, and exceptional catalytic activity. These properties have driven extensive research into their applications across diverse fields, such as environmental remediation, energy storage, and biomedical treatments. This review provides a comprehensive analysis of Co₃O₄ nanoparticle synthesis, focusing on both conventional physicochemical methods and advanced green synthesis approaches. Each synthesis method is critically assessed for its impact on particle morphology, size, and environmental compatibility, while addressing key challenges in achieving scalable and eco-friendly production. The functional applications of Co₃O₄ NPs are explored in detail, particularly their roles in photocatalytic pollutant degradation, antibacterial applications, and energy devices, where their distinctive spinel structure is pivotal. This review consolidates recent advancements in the field and emphasizes the innovation potential of Co₃O₄ NPs as a sustainable material solution for next-generation technologies.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dihydropyrimidines Emerge as Promising Dual-Acting Inhibitors Targeting Acetylcholinesterase and Monoamine Oxidases for Alzheimer's and Other Neurological Disorders","authors":"Maria Saleem Khan,&nbsp;Talha Islam,&nbsp;Muhammad Umer Farooq,&nbsp;Najiya al-Arifa,&nbsp;Saquib Jalil,&nbsp;Imtiaz Ali Khan,&nbsp;Abdul Hameed,&nbsp;Asnuzilawati Asari,&nbsp;Atta ur Rehman,&nbsp;Jamshed Iqbal,&nbsp;Mariya al-Rashida","doi":"10.1002/slct.202405063","DOIUrl":"https://doi.org/10.1002/slct.202405063","url":null,"abstract":"<p>The pathogenesis of Alzheimer's disease (AD) is multifaceted, and more than one factor is deemed responsible for its genesis and progression. Hence, the multi-target approach seems plausible en route to the development of therapeutics targeting Alzheimer's in particular, and other neurological disorders, in general. Among the major factors responsible for AD are acetylcholinesterase and monoamine oxidase enzymes. Acetylcholine is an important neurotransmitter that plays a role in processing memory and learning. Deficiency of this neurotransmitter is observed in patients of AD; this is largely attributed to increased expression of the enzyme acetylcholinesterase (AChE) that is responsible for breakdown of acetylcholine neurotransmitter. Hence, inhibitors of AChE can prevent excessive breakdown of this important neurotransmitter. Monoamine oxidases in the brain are responsible for hydrolyzing important neurotransmitters such as serotonin and dopamine (among others), abnormally rapid hydrolysis of these neurotransmitters via over-activation of monoamine oxidases is associated with several neurodegenerative disorders including anxiety and Parkinson's disease. Herein, we synthesized a focused library of 1,4-dihydropyrimidines (40 compounds) using a deep eutectic solvent and evaluated their potential to inhibit cholinesterase (AChE and BChE) and monoamine oxidase (MAO A and MAO B) enzymes. Several selective and highly potent inhibitors were identified; in silico molecular docking and molecular dynamics simulation studies helped to rationalize the binding site interactions and establish useful structure activity relationship. In silico ADME prediction data identified a few inhibitors that could cross the blood-brain barrier, one such compound was selected for the in vivo estimation of <i>LD</i>₅₀ value and toxicity studies using mice, skin allergy test was also carried out. All in vivo tests and LD₅₀ data established the safety profile of the compound. The results are encouraging enough to further pursue the development of DHPMs as promising multi-target directed ligands against neurodegenerative disorders.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insights Into Nitrogen Adsorption and Dinitrogen Dissociation on CnP Clusters: A First-Principles Density Functional Theory Study","authors":"Tirtha Raj Acharya,&nbsp;Nirajan Pant,&nbsp;Prajwal Lamichhane,&nbsp;Prabesh Adhikari,&nbsp;Sandhya Gautam,&nbsp;Neha Kaushik,&nbsp;Vinaya Kumar Jha,&nbsp;Eun Ha Choi,&nbsp;Nagendra Kumar Kaushik","doi":"10.1002/slct.202401745","DOIUrl":"https://doi.org/10.1002/slct.202401745","url":null,"abstract":"<p>This theoretical study employs first-principles density functional calculations to investigate the adsorption mechanisms of dinitrogen on C_nP clusters (<i>n</i> ≤ 3), comparing them with pure carbon clusters under identical conditions. Surprisingly, the adsorption energy of nitrogen on C_nP clusters is generally lower than that on pure carbon clusters, which contradicts conventional expectations based solely on carbon. Intriguingly, instances occur where the adsorption energy on C_nP clusters exceeds that on pure carbon clusters. Notably, the study reveals that even a pure carbon dimer can completely dissociate dinitrogen, suggesting its potential as a catalyst. Examining various cluster sizes, including dimers, trimers, and tetramers, the research elucidates that how configurations and orientations of adsorbed nitrogen molecules significantly impact adsorption properties. These insights underscore the potential of C_nP clusters as the efficient catalysts for breaking the strong triple bond of dinitrogen. This research delivers unexpected findings that contribute significantly to the field of cluster catalysis and offers a novel perspective on nitrogen fixation processes. The observed variations in adsorption energy highlight the intricate interplay between cluster size, nitrogen orientation, and adsorption behavior. Our work advances the fundamental understanding of nitrogen adsorption on C_nP clusters, demonstrating their promising role in developing energy-efficient nitrogen fixation processes.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"De Novo Construction of Benzene Ring: Synthesis of 2,4,6-Trisubstituted Benzophenones Using NaH Promoted Cascade Reaction of Arylmethyl Ketone and Aromatic Aldehyde","authors":"Sandeep Kumar,&nbsp;Vadivelu Manivannan","doi":"10.1002/slct.202405611","DOIUrl":"https://doi.org/10.1002/slct.202405611","url":null,"abstract":"<p>Benzannulation is one of the most important methods to construct the simplest aromatic ring, i.e., benzene ring. Various efforts to synthesize benzene derivatives were already made, but they generally require some transition metal species in stoichiometric or catalytic amounts to carry out this transformation which contaminates with metal-based impurity. On the other hand, the reactant, i.e., alkyne used for these transformations is also quite expensive in nature. Keeping these facts in mind, a series of 2,4,6-trisubstituted benzophenones (vis-à-vis 1,2,4,6-tetrasubstituted benzenes) were synthesized under transition metal and solvent free conditions using simple chemicals arylmethyl ketones, aromatic aldehydes, and sodium hydride. The beauty of this methodology is that 4 out of 6 σ and all 3 π bonds of benzene ring were generated within one reaction vessel. Using this methodology, 2,4,6-trisubstituted benzophenones bearing aromatic and heterocyclic groups can be readily accessed.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient Synthesis of 3,3′-Spirooxindole γ-Butyrolactone via Rongalite-Mediated Domino Reductive Aldol and Spiro-Lactonization Reactions","authors":"Suryakant S. Chaudhari,&nbsp;Chandrakant B. Nichinde,&nbsp;Baliram R. Patil,&nbsp;Dr. Amardipsing S. Girase,&nbsp;Anil K. Kinage","doi":"10.1002/slct.202405996","DOIUrl":"https://doi.org/10.1002/slct.202405996","url":null,"abstract":"<p>In this study, we develop a novel methodology involving rongalite-mediated domino reductive/aldol reaction, followed by spiro-lactonization of 2-oxoindolin-3-ylidene acetates/malonates in presence of base to synthesis of 3,3′-spirooxindole <i>γ</i>-butyrolactone. The detail study, such as effect of solvent, effect of different base and substrate has been carried out. Scale up of this methodology is also done. Sodium hydroxymethanesulfinate dihydrate (rongalite) concurrently has a dual role in this context; it acts as a reducing agent as well as C1 synthon. This approach offers several advantages, such as being metal- and catalyst-free, involving a simple reaction protocol, having a wide substrate scope, using water as a green solvent, and providing good to excellent yields of the products under mild reaction conditions.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrocatalytic Oxidation of Nanofiltration Concentrated Landfill Leachate with High-efficiency Ti/RuO2-IrO2-Pt 8% Anode","authors":"Yunqing Zhu,&nbsp;Gaigai Dong,&nbsp;Xuequan Wan,&nbsp;Minghui Ji,&nbsp;Linbo Zhang,&nbsp;Hanlin Wang","doi":"10.1002/slct.202405054","DOIUrl":"https://doi.org/10.1002/slct.202405054","url":null,"abstract":"<p>The treatment of nanofiltration concentrate has always been a critical technical challenge in the application of membrane technology for landfill leachate treatment. This study attempts to address this challenge using electrocatalytic oxidation technology. A Pt-modified Ti/RuO₂-IrO₂ anode was synthesized using a solution method. The results show that Pt was uniformly dispersed within the Ru-Ir composite oxide phase, and Pt doping induced the formation of numerous disordered and mismatched lattices on the electrode coating surface. The interaction between Pt and the RuO₂-IrO₂ system can enhance the stability of the ternary composite electrode, improve electron transport efficiency, and reduce surface resistance of the electrode coating, thereby increasing the efficiency of chemical reactions. In the treatment of nanofiltration concentrate of landfill leachate, it was found that under conditions of a current density of 20 mA·cm⁻², electrode distance of 0.5 cm, and pH = 5, the removal rates of COD, TOC, and NH₄⁺-N were 93.5%, 46%, and 98% respectively, with an energy consumption of only 0.66 kWh·(kg TOC)⁻¹. After 20 repeated experiments, the Ti/RuO₂-IrO₂-Pt 8% anode also demonstrated good stability and catalytic activity.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362529","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An Improved Method to Synthesize M2[B12H12] (M = Li, Na) by the Sequential Addition of Different Solvents","authors":"Yan-Mei Gao,&nbsp;Xin-Ru Yin,&nbsp;Kai Wang,&nbsp;Rongyu Wang,&nbsp;Dr. Xi-Meng Chen,&nbsp;Prof. Dr. Xuenian Chen","doi":"10.1002/slct.202405110","DOIUrl":"https://doi.org/10.1002/slct.202405110","url":null,"abstract":"<p>The derivatives of [B₁₂H₁₂]²⁻ anion are an important part of polyhedral boranes and play a significant role in the fields of energy, materials, and biomedicine. The researchers have made a great effort to explore the efficient method to synthesize the [B₁₂H₁₂]²⁻ salts. However, the reported synthetic strategies are limited by the requirement of using toxic starting materials, harsh reaction conditions, and tedious and difficult work-up processes. Herein, we developed an efficient method to synthesize [B₁₂H₁₂]²⁻ salts with MBH₄ (M = Li, Na) and <i>N,N</i>-dibutylbenzenamine borane as the starting materials and by adding two kinds of solvents (DME and 1,4-dioxane or THF and 1,4-dioxane) into the system in a sequential order. M₂[B₁₂H₁₂] (M = Li, Na) was synthesized in 75%–86% yields, respectively. This method avoids high boiling point ether solvents and flammable, toxic starting materials. Moreover, the developed method is simple and efficient, as the products can precipitate from the reaction system, greatly simplifying the separation process.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362542","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cover Picture: (ChemistrySelect 06/2025)","authors":"","doi":"10.1002/slct.202580601","DOIUrl":"https://doi.org/10.1002/slct.202580601","url":null,"abstract":"<p>\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202580601","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362528","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nanoceria Supported Copper Salophen Nanomaterial (Cu(II)Salophen@APTES/CeO2) for Catalytic Reduction of Organic Dye","authors":"Srabanti Ghosh,&nbsp;Tapas Mallik,&nbsp;Mahendra Nath Roy,&nbsp;Deepak Ekka","doi":"10.1002/slct.202405880","DOIUrl":"https://doi.org/10.1002/slct.202405880","url":null,"abstract":"<p>In this work, preparation of a heterojunction nano catalyst has been reported by the fabrication of Cu(II) Salophen complex to nano ceria (CeO₂) through a silica linkage 3-Aminopropyl triethoxysilane (APTES), which is easily separable by centrifugation. The nanocatalyst was characterized by FTIR, XRD, HRTEM, and EDX analysis. The catalytic activity of the synthesized catalyst was examined for the reduction of organic dyes methyl orange and methyl red in aqueous medium at room temperature. The dye solutions became colorless within a very short period of time in presence of synthesized catalyst and NaBH₄ as a source of hydride ions. The reduction process for both the dyes followed pseudo first-order reaction kinetics with a high catalytic efficiency.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362530","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}