In recent years, nanotechnology-based cancer therapies have significantly advanced, showing potential as an alternative to traditional treatments, such as chemotherapy. Despite this progress, the low solubility of quercetin (QC) as an anticancer drug may limit its bioavailability and therapeutic effectiveness. This study aims to address these limitations by developing a novel pH-sensitive nanocomposite composed of polyvinyl alcohol, starch, molybdenum disulfide, and quercetin. The encapsulation efficiency and properties of the nanocomposite were characterized using FTIR, XRD, DLS, zeta potential, and FE-SEM analyses. Additionally, drug release tests showed that the nanocomposite achieved targeted and controlled release over a 96-h period. MTT assays confirmed that the nanocomposite effectively delivered quercetin, inhibiting more than 60% of MCF-7 cell growth, a result further validated by flow cytometry analysis. These findings confirmed that most of the cell growth inhibition occurred during the secondary apoptosis stage, accounting for 60.9% of cell death. Overall, these experiments demonstrated that the PVA/S/MoS₂/QC is a superior candidate compared to free quercetin and traditional methods, offering enhanced anticancer applications.
{"title":"A novel pH-responsive nanocarrier using polyvinyl alcohol/starch/molybdenum disulfide loaded with quercetin for breast cancer therapy","authors":"Hassan Moradi , Mehrab Pourmadadi , Keyvan Khoshmaram , Fatemeh Yazdian , Hamid Rashedi , Danial Nemati Abyaneh","doi":"10.1016/j.rechem.2026.103044","DOIUrl":"10.1016/j.rechem.2026.103044","url":null,"abstract":"<div><div>In recent years, nanotechnology-based cancer therapies have significantly advanced, showing potential as an alternative to traditional treatments, such as chemotherapy. Despite this progress, the low solubility of quercetin (QC) as an anticancer drug may limit its bioavailability and therapeutic effectiveness. This study aims to address these limitations by developing a novel pH-sensitive nanocomposite composed of polyvinyl alcohol, starch, molybdenum disulfide, and quercetin. The encapsulation efficiency and properties of the nanocomposite were characterized using FTIR, XRD, DLS, zeta potential, and FE-SEM analyses. Additionally, drug release tests showed that the nanocomposite achieved targeted and controlled release over a 96-h period. MTT assays confirmed that the nanocomposite effectively delivered quercetin, inhibiting more than 60% of MCF-7 cell growth, a result further validated by flow cytometry analysis. These findings confirmed that most of the cell growth inhibition occurred during the secondary apoptosis stage, accounting for 60.9% of cell death. Overall, these experiments demonstrated that the PVA/S/MoS₂/QC is a superior candidate compared to free quercetin and traditional methods, offering enhanced anticancer applications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103044"},"PeriodicalIF":4.2,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075206","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-08DOI: 10.1016/j.rechem.2026.103038
Thamir M. Eid , Sahar Abdulrahman Alkhodair , Maha M. Al-Bazi , Lina Baz , Rabeea Mustafa Ali Daoub , Aljazi Abdullah AlRashidi , Mohamed Eltaib Elmobark , Hisham N. Altayb
The development of antibiotics with novel mechanisms of action is required due to the significant hazard to public health posed by the global increase in multidrug-resistant (MDR) Staphylococcus aureus infections. FtsZ, a tubulin-like GTPase that is essential for bacterial cytokinesis and is absent in human cells, is a highly selective antibacterial target. A comprehensive in silico methodology was implemented in this study to identify natural product-based inhibitors that target the FtsZ protein in S. aureus. Lipinski's Rule of Five was employed to curate and refine a library of natural compounds in order to identify drug-like candidates. These were subjected to molecular docking, which yielded 1070 compounds with strong binding affinities (<−6 kcal/mol). Additional screening was conducted using PSICHIC, a machine learning-based predictor of protein-ligand interaction. According to ADMET analysis, these compounds exhibit favourable pharmacokinetic profiles, including low toxicity and excellent oral bioavailability. In order to evaluate molecular stability, polarity, and reactivity, density functional theory (DFT) calculations were implemented, resulting in the identification of Hit 1, Hit 2, and Hit 3 as the preferred candidates. The structural stability and robust interaction of Hit 1 within the FtsZ binding site were confirmed by molecular dynamics (MD) simulations that lasted for 300 ns. The RMSD, hydrogen bonding, and solvent-accessible surface area (SASA) profiles were consistent. Hit 1's strong binding potential was confirmed by MM/GBSA binding free energy calculations, which revealed a ΔG of −38.82 kcal/mol, which is comparable to the known inhibitor ZI6 (−43.98 kcal/mol). Compound Hit 1 has shown to be an effective and stable inhibitor of FtsZ, serving as a promising candidate for the development of novel antibacterial medicines targeting MDR S. aureus. These findings require further in-vitro and in-vivo investigations to empirically validate the compound's medicinal potential and efficacy.
{"title":"A hybrid machine learning and molecular dynamic simulation approaches for identifying FtsZ inhibitors in Staphylococcus aureus","authors":"Thamir M. Eid , Sahar Abdulrahman Alkhodair , Maha M. Al-Bazi , Lina Baz , Rabeea Mustafa Ali Daoub , Aljazi Abdullah AlRashidi , Mohamed Eltaib Elmobark , Hisham N. Altayb","doi":"10.1016/j.rechem.2026.103038","DOIUrl":"10.1016/j.rechem.2026.103038","url":null,"abstract":"<div><div>The development of antibiotics with novel mechanisms of action is required due to the significant hazard to public health posed by the global increase in multidrug-resistant (MDR) <em>Staphylococcus aureus</em> infections. FtsZ, a tubulin-like GTPase that is essential for bacterial cytokinesis and is absent in human cells, is a highly selective antibacterial target. A comprehensive in silico methodology was implemented in this study to identify natural product-based inhibitors that target the FtsZ protein in <em>S. aureus</em>. Lipinski's Rule of Five was employed to curate and refine a library of natural compounds in order to identify drug-like candidates. These were subjected to molecular docking, which yielded 1070 compounds with strong binding affinities (<−6 kcal/mol). Additional screening was conducted using PSICHIC, a machine learning-based predictor of protein-ligand interaction. According to ADMET analysis, these compounds exhibit favourable pharmacokinetic profiles, including low toxicity and excellent oral bioavailability. In order to evaluate molecular stability, polarity, and reactivity, density functional theory (DFT) calculations were implemented, resulting in the identification of Hit 1, Hit 2, and Hit 3 as the preferred candidates. The structural stability and robust interaction of Hit 1 within the FtsZ binding site were confirmed by molecular dynamics (MD) simulations that lasted for 300 ns. The RMSD, hydrogen bonding, and solvent-accessible surface area (SASA) profiles were consistent. Hit 1's strong binding potential was confirmed by MM/GBSA binding free energy calculations, which revealed a ΔG of −38.82 kcal/mol, which is comparable to the known inhibitor ZI6 (−43.98 kcal/mol). Compound Hit 1 has shown to be an effective and stable inhibitor of FtsZ, serving as a promising candidate for the development of novel antibacterial medicines targeting MDR <em>S. aureus</em>. These findings require further in-vitro and in-vivo investigations to empirically validate the compound's medicinal potential and efficacy.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103038"},"PeriodicalIF":4.2,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973330","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A molecularly imprinted polymer (MIP) film based on 3.5% (w/v) chitosan and graphene quantum dots (GQDs), crosslinked with citric acid (0.25% w/v), was developed for the selective adsorption and detection of creatinine. Citric acid functioned both as a green crosslinker and as the GQD precursor, enabling an environmentally friendly fabrication route. The structural and morphological features of the MIP film were confirmed using AFM, SEM, FTIR-ATR, and UV–vis spectroscopy, while complete template removal was achieved through DI-water washing assisted by ultrasonication. Kinetic studies revealed rapid adsorption behavior, reaching equilibrium within 40–60 min, with a maximum adsorption capacity (Qₑ) of 12.5 mg g−1. The MIP exhibited optimal binding at physiological conditions (pH 7, 37 °C), governed by synergistic electrostatic interactions, hydrogen bonding, and π–π interactions. Quantification based on the FTIR-ATR, ΔAbsorbance at 1375 cm−1 demonstrated high analytical sensitivity, achieving a limit of detection of 4.2 nM and a broad linear range from 0.1 nM to 10 μM (R2 = 0.9873). The sensor showed strong selectivity against common interferents (urea, glucose, NHS), maintaining accurate responses even at 10-fold excess concentrations. Application to synthetic urine yielded a recovery of 90.3% using the standard addition method.
{"title":"Molecularly imprinted film based on chitosan-GQDs using citric acid as a crosslinker for creatinine adsorption and detection by FTIR-ATR","authors":"Nutthaya Butwong , Thitima Thatujirangkul , Pimpanitpa Kunthadong , Siriboon Mukdasai , John H.T. Luong","doi":"10.1016/j.rechem.2026.103045","DOIUrl":"10.1016/j.rechem.2026.103045","url":null,"abstract":"<div><div>A molecularly imprinted polymer (MIP) film based on 3.5% (<em>w</em>/<em>v</em>) chitosan and graphene quantum dots (GQDs), crosslinked with citric acid (0.25% <em>w</em>/<em>v</em>), was developed for the selective adsorption and detection of creatinine. Citric acid functioned both as a green crosslinker and as the GQD precursor, enabling an environmentally friendly fabrication route. The structural and morphological features of the MIP film were confirmed using AFM, SEM, FTIR-ATR, and UV–vis spectroscopy, while complete template removal was achieved through DI-water washing assisted by ultrasonication. Kinetic studies revealed rapid adsorption behavior, reaching equilibrium within 40–60 min, with a maximum adsorption capacity (Qₑ) of 12.5 mg g<sup>−1</sup>. The MIP exhibited optimal binding at physiological conditions (pH 7, 37 °C), governed by synergistic electrostatic interactions, hydrogen bonding, and π–π interactions. Quantification based on the FTIR-ATR, ΔAbsorbance at 1375 cm<sup>−1</sup> demonstrated high analytical sensitivity, achieving a limit of detection of 4.2 nM and a broad linear range from 0.1 nM to 10 μM (R<sup>2</sup> = 0.9873). The sensor showed strong selectivity against common interferents (urea, glucose, NHS), maintaining accurate responses even at 10-fold excess concentrations. Application to synthetic urine yielded a recovery of 90.3% using the standard addition method.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103045"},"PeriodicalIF":4.2,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-08DOI: 10.1016/j.rechem.2026.103048
Samar H. Elagamy , Adrián Fuente-Ballesteros , Hemanth Kumar Chanduluru , Reem H. Obaydo
In recent years, the demand for eco-friendly analytical methods with practical applicability and high analytical performance has driven the development of numerous evaluation metrics. This trend aligns with the principles of White Analytical Chemistry (WAC), which expands the scope of analytical science by integrating not only environmental friendliness and safety (green) but also analytical efficiency (red) and practical, economic aspects (blue). Over the last five years, several emerging tools have been introduced, offering more structured and systematic approaches for assessing analytical methods. This review classifies these tools into four main categories: (a) green tools, (b) blue tools, (c) red tools, and (d) multidimensional tools. The first parameter, such as reagent toxicity, solvent consumption, and waste generation, was identified as a key greenness indicator, representing the environmental component of broader analytical sustainability. The second addresses applicability, evaluating cost-effectiveness, time efficiency, and other practical aspects; the third concentrates on analytical performance, covering parameters essential for method validation. The fourth category integrates these aspects into comprehensive frameworks, enabling a balanced assessment across sustainability, applicability, and performance. This review critically compares these tools, outlining their merits and limitations. It also presents practical strategies to improve the greenness of conventional analytical methods. It proposes a novel set of standardized guidelines to ensure the transparent and non-manipulative application of sustainability metrics, addressing a critical gap in current practice. Additionally, our work discusses future directions toward comprehensive, objective, and universally adoptable assessment systems that can guide the next generation of sustainable analytical practices.
{"title":"Systematic review of recent metrics (2020–2025) for greenness, applicability, and analytical performance with guidelines for practical use","authors":"Samar H. Elagamy , Adrián Fuente-Ballesteros , Hemanth Kumar Chanduluru , Reem H. Obaydo","doi":"10.1016/j.rechem.2026.103048","DOIUrl":"10.1016/j.rechem.2026.103048","url":null,"abstract":"<div><div>In recent years, the demand for eco-friendly analytical methods with practical applicability and high analytical performance has driven the development of numerous evaluation metrics. This trend aligns with the principles of White Analytical Chemistry (WAC), which expands the scope of analytical science by integrating not only environmental friendliness and safety (green) but also analytical efficiency (red) and practical, economic aspects (blue). Over the last five years, several emerging tools have been introduced, offering more structured and systematic approaches for assessing analytical methods. This review classifies these tools into four main categories: (a) green tools, (b) blue tools, (c) red tools, and (d) multidimensional tools. The first parameter, such as reagent toxicity, solvent consumption, and waste generation, was identified as a key greenness indicator, representing the environmental component of broader analytical sustainability. The second addresses applicability, evaluating cost-effectiveness, time efficiency, and other practical aspects; the third concentrates on analytical performance, covering parameters essential for method validation. The fourth category integrates these aspects into comprehensive frameworks, enabling a balanced assessment across sustainability, applicability, and performance. This review critically compares these tools, outlining their merits and limitations. It also presents practical strategies to improve the greenness of conventional analytical methods. It proposes a novel set of standardized guidelines to ensure the transparent and non-manipulative application of sustainability metrics, addressing a critical gap in current practice. Additionally, our work discusses future directions toward comprehensive, objective, and universally adoptable assessment systems that can guide the next generation of sustainable analytical practices.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103048"},"PeriodicalIF":4.2,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973403","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-08DOI: 10.1016/j.rechem.2026.103046
Devika Krishnan , Haitham K.R. Al-Sharifi , Jogunomi Basirat Temilola , E.G. Jayasree , Juned Ali , Pradip Malik , Arunava Dasgupta , Sidharth Chopra , Ani Deepthi
The synthesis and characterization of novel tryptanthrin hydrazide hydrazones along with their photophysical and biological applications are described. Comprehensive photophysical studies revealed that the chloro derivative of tryptanthrin hydrazide hydrazone (3b) functions as a selective and sensitive fluorescent chemosensor for picric acid (PA) detection with a lowest detection limit of 0.012 μM, maintaining great resistance to interference from other nitro aromatic compounds (NACs). The mechanism of quenching involves (i) inner filter effect (IFE) and (ii) intermolecular hydrogen bond interactions; both mechanisms are supported by density functional theory (DFT) calculations computed at B3LYP/6–311 + G(d,p) level of theory. Analysis of real samples and on-site test strip detection of PA underscore the capability of 3b as a reliable sensor for PA, with promising applications in environmental monitoring and security-related detection. In a separate study, anti-tubercular (anti-TB) activity of the compounds were also evaluated and it was found that 3d-h exhibited very low MIC of 0.125–16 μg mL−1 (against Mtb H37Rv (ATCC 27294)), out of which 3d & 3e showed highest selectivity index (SI) of >200 and 160 respectively.
{"title":"Synthesis of novel tryptanthrin hydrazide hydrazones for photophysical and biological applications","authors":"Devika Krishnan , Haitham K.R. Al-Sharifi , Jogunomi Basirat Temilola , E.G. Jayasree , Juned Ali , Pradip Malik , Arunava Dasgupta , Sidharth Chopra , Ani Deepthi","doi":"10.1016/j.rechem.2026.103046","DOIUrl":"10.1016/j.rechem.2026.103046","url":null,"abstract":"<div><div>The synthesis and characterization of novel tryptanthrin hydrazide hydrazones along with their photophysical and biological applications are described. Comprehensive photophysical studies revealed that the chloro derivative of tryptanthrin hydrazide hydrazone (<strong>3b</strong>) functions as a selective and sensitive fluorescent chemosensor for picric acid (PA) detection with a lowest detection limit of 0.012 μM, maintaining great resistance to interference from other nitro aromatic compounds (NACs). The mechanism of quenching involves (i) inner filter effect (IFE) and (ii) intermolecular hydrogen bond interactions; both mechanisms are supported by density functional theory (DFT) calculations computed at B3LYP/6–311 + G(d,p) level of theory. Analysis of real samples and on-site test strip detection of PA underscore the capability of <strong>3b</strong> as a reliable sensor for PA, with promising applications in environmental monitoring and security-related detection. In a separate study, anti-tubercular (anti-TB) activity of the compounds were also evaluated and it was found that <strong>3d-h</strong> exhibited very low MIC of 0.125–16 μg mL<sup>−1</sup> (against Mtb H37Rv (ATCC 27294)), out of which <strong>3d & 3e</strong> showed highest selectivity index (SI) of >200 and 160 respectively.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103046"},"PeriodicalIF":4.2,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973466","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-07DOI: 10.1016/j.rechem.2026.103030
Guanjie Wu , Yawen Du , Long Zhao , Quhuan Ma , Xiaofeng Shi , Xinyue Chen
This study developed a method based on mass spectrometry imaging (MSI) technology, initially addressing the chemical spatial heterogeneity of the needles of Cedrus deodara (Roxb.) G. Don (NCD). Meanwhile, based on the theory of meridians, the spatial metabolomics of NCD in cardiac tissue was studied. We first established phytochemical profiles of NCD and achieved in situ visualization of metabolite distribution. Comparative analysis across geographic origins and Pinaceae species revealed environmental modulation of secondary metabolism. Importantly, traditional meridian theory reported that NCD had the property of meridian tropism in the heart where it played a role in cardio protection. Spatial metabolomics analysis revealed that several mechanisms play an important role in cardioprotection, including the reactivation of TCA cycle energetics, the enhancement of glutathione-mediated antioxidant defenses, and the localized regulation of spermine metabolism. We conducted a reasoned regions of interest (ROI) analysis based on the physiological structure of the heart, and in combination with its own important physiological activities, providing a comprehensive study on spatial metabolomics. This “component identification-spatial imaging-meridian tropism analysis” framework systematically studied the characteristics of NCD from both in vivo and in vitro, providing a new idea for the research of natural products.
{"title":"Analysis of the chemical composition of the needles of Cedrus deodara (Roxb.) G. Don and its influence on endogenous metabolites by mass spectrometry imaging","authors":"Guanjie Wu , Yawen Du , Long Zhao , Quhuan Ma , Xiaofeng Shi , Xinyue Chen","doi":"10.1016/j.rechem.2026.103030","DOIUrl":"10.1016/j.rechem.2026.103030","url":null,"abstract":"<div><div>This study developed a method based on mass spectrometry imaging (MSI) technology, initially addressing the chemical spatial heterogeneity of the needles of <em>Cedrus deodara</em> (Roxb.) G. Don (NCD). Meanwhile, based on the theory of meridians, the spatial metabolomics of NCD in cardiac tissue was studied. We first established phytochemical profiles of NCD and achieved in situ visualization of metabolite distribution. Comparative analysis across geographic origins and Pinaceae species revealed environmental modulation of secondary metabolism. Importantly, traditional meridian theory reported that NCD had the property of meridian tropism in the heart where it played a role in cardio protection. Spatial metabolomics analysis revealed that several mechanisms play an important role in cardioprotection, including the reactivation of TCA cycle energetics, the enhancement of glutathione-mediated antioxidant defenses, and the localized regulation of spermine metabolism. We conducted a reasoned regions of interest (ROI) analysis based on the physiological structure of the heart, and in combination with its own important physiological activities, providing a comprehensive study on spatial metabolomics. This “component identification-spatial imaging-meridian tropism analysis” framework systematically studied the characteristics of NCD from both in vivo and in vitro, providing a new idea for the research of natural products.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103030"},"PeriodicalIF":4.2,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921959","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06DOI: 10.1016/j.rechem.2025.103025
Priscila J. Ramírez-Gracia , Erik Ortiz-Blanco , G. Jazmín Hernández-Granados , Alexandra Sosa-Martínez , Violeta Álvarez-Venicio , María del Pilar Carreón-Castro , Ricardo Tovar-Miranda , Jacinto Sandoval-Lira , Gabriela A. Sosa-Ortiz , Tomás Guerrero
Finding relatively simple, robust, and affordable photosensitizers is highly valuable for the development of photocatalytic methods. Herein, we report a UV-light-promoted Friedel–Crafts type alkylation of 1H-indole with α,β-unsaturated ketones, utilizing 4-nitro-N,N-diphenylaniline as a photosensitizer and silver(I) triflate as a co-catalyst. The reaction proceeds at room temperature in an open flask. Remarkably, it does not require N-protection of the indole, affording 3-substituted indoles in modest to good yields across a range of chalcones. Control experiments indicate that UV light, Ag(I), and the photosensitizer are all necessary; TEMPO inhibits the reaction, supporting the proposal of a radical mechanism of the reaction. TD-DFT calculations were performed to rationalize the performance of the nitro-substituted triphenylamine (TPA) in terms of frontier orbitals and photophysical properties. To the best of our knowledge, this is the first report of the use of a nitro-TPA derivative as a photosensitizer for CC bond formation in the Friedel–Crafts type alkylation of indole. The simplicity and accessibility of this system make TPA derivatives a suitable addition to the photocatalysis toolbox.
寻找相对简单、稳定、经济的光敏剂对于光催化方法的发展具有重要的价值。本文报道了以4-硝基-n， n -二苯基苯胺为光敏剂，三氟酸银为助催化剂，紫外光促进1h -吲哚与α，β-不饱和酮的Friedel-Crafts型烷基化反应。反应在室温下在开瓶中进行。值得注意的是，它不需要对吲哚进行n保护，从而在一系列查尔酮中提供适度到良好的3-取代吲哚产量。对照实验表明，紫外光、Ag(I)和光敏剂都是必需的；TEMPO抑制了该反应，支持了该反应的自由基机制的提议。通过TD-DFT计算，对硝基取代三苯胺（TPA）的前沿轨道和光物理性质进行了分析。据我们所知，这是第一个使用硝基tpa衍生物作为吲哚Friedel-Crafts型烷基化中CC键形成的光敏剂的报告。该系统的简单性和可访问性使TPA衍生物成为光催化工具箱的合适补充。
{"title":"New photocatalyzed C-3 alkylation of unprotected indoles with Michael acceptors: Push-pull TPA derivative as emerging photosensitizer","authors":"Priscila J. Ramírez-Gracia , Erik Ortiz-Blanco , G. Jazmín Hernández-Granados , Alexandra Sosa-Martínez , Violeta Álvarez-Venicio , María del Pilar Carreón-Castro , Ricardo Tovar-Miranda , Jacinto Sandoval-Lira , Gabriela A. Sosa-Ortiz , Tomás Guerrero","doi":"10.1016/j.rechem.2025.103025","DOIUrl":"10.1016/j.rechem.2025.103025","url":null,"abstract":"<div><div>Finding relatively simple, robust, and affordable photosensitizers is highly valuable for the development of photocatalytic methods. Herein, we report a UV-light-promoted Friedel–Crafts type alkylation of 1<em>H</em>-indole with α,β-unsaturated ketones, utilizing 4-nitro-<em>N</em>,<em>N</em>-diphenylaniline as a photosensitizer and silver(I) triflate as a co-catalyst. The reaction proceeds at room temperature in an open flask. Remarkably, it does not require <em>N</em>-protection of the indole, affording 3-substituted indoles in modest to good yields across a range of chalcones. Control experiments indicate that UV light, Ag(I), and the photosensitizer are all necessary; TEMPO inhibits the reaction, supporting the proposal of a radical mechanism of the reaction. TD-DFT calculations were performed to rationalize the performance of the nitro-substituted triphenylamine (TPA) in terms of frontier orbitals and photophysical properties. To the best of our knowledge, this is the first report of the use of a nitro-TPA derivative as a photosensitizer for C<img>C bond formation in the Friedel–Crafts type alkylation of indole. The simplicity and accessibility of this system make TPA derivatives a suitable addition to the photocatalysis toolbox.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103025"},"PeriodicalIF":4.2,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study presents an environmentally sustainable method for the production of reduced graphene oxide (rGO) utilizing Piper chaba stem extract as a green reducing agent, and systematically evaluates its adsorption capabilities for removing methylene blue (MB) as a model dye. The effective reduction of graphene oxide (GO) to rGO was confirmed by a UV–vis redshift from 226 nm to 265 nm, demonstrating the recovery of the sp2 carbon framework. This was further supported by the narrowing of the band gap of rGO (3.42 eV) compared to that of GO (4.27 eV). Additional analyses—including FTIR, Raman spectroscopy, TGA, and XRD—verified the elimination of oxygen functionalities and the reduction in interlayer spacing. Electron microscopy illustrated the creation of few-layer, exfoliated rGO sheets. The rGO displayed high methylene blue adsorption efficiency (95–80 %) and capacity (150–135 mg/g within 80 min). Kinetic and isotherm analyses aligned with the pseudo-second-order and Langmuir models, respectively, yielding a maximum adsorption capacity of 235.29 mg/g. These results highlight the potential of green-synthesized rGO for applications in environmental science.
{"title":"Environmentally sustainable synthesis of reduced graphene oxide using Piper chaba stem extract and its adsorbent efficacy towards wastewater treatment","authors":"Md. Rakibul Hasan Rakib , Md. Mahiuddin , Md. Ahsan Habib , Sumon Chakrabarty , Rumpa Kundu , Kaykobad Md. Rezaul Karim , Ismail Rahman , Prianka Saha","doi":"10.1016/j.rechem.2026.103034","DOIUrl":"10.1016/j.rechem.2026.103034","url":null,"abstract":"<div><div>This study presents an environmentally sustainable method for the production of reduced graphene oxide (rGO) utilizing <em>Piper chaba</em> stem extract as a green reducing agent, and systematically evaluates its adsorption capabilities for removing methylene blue (MB) as a model dye. The effective reduction of graphene oxide (GO) to rGO was confirmed by a UV–vis redshift from 226 nm to 265 nm, demonstrating the recovery of the sp<sup>2</sup> carbon framework. This was further supported by the narrowing of the band gap of rGO (3.42 eV) compared to that of GO (4.27 eV). Additional analyses—including FTIR, Raman spectroscopy, TGA, and XRD—verified the elimination of oxygen functionalities and the reduction in interlayer spacing. Electron microscopy illustrated the creation of few-layer, exfoliated rGO sheets. The rGO displayed high methylene blue adsorption efficiency (95–80 %) and capacity (150–135 mg/g within 80 min). Kinetic and isotherm analyses aligned with the pseudo-second-order and Langmuir models, respectively, yielding a maximum adsorption capacity of 235.29 mg/g. These results highlight the potential of green-synthesized rGO for applications in environmental science.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103034"},"PeriodicalIF":4.2,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921960","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06DOI: 10.1016/j.rechem.2026.103031
Jaykumar Koradiya , Ashok Kumar Bishoyi
COVID-19, a disease caused by SARS-CoV-2, is classified as a pandemic that claims millions of lives worldwide. Progress has been made in advancing therapies and vaccines against this virus. However, it is imperative to identify novel therapeutics due to the nature of the virus and the limitations of drugs and vaccines that have been developed. There has been an increasing interest in investigating natural products as a potential treatment for COVID-19. Guggulsterone, a bioactive molecule of the Commiphora wightii, is widely reported for its medicinal applications. In this study, the docking and molecular dynamics (MD) simulations of Guggulsterone with SARS-CoV-2 proteins (spike glycoprotein, papain-like protease, receptor binding domain, main protease, and RTC (Replication and Transcription Complex) were carried out to evaluate the antiviral potential of Guggulsterone against SARS-CoV-2. This study revealed a strong affinity of Z-Guggulsterone with all the selected SARS-CoV-2 target proteins with binding energy ranging from −8.4 to −5.7 kcal/mol. Z-Guggulsterone was identified to form the most stable complex with papain-like protease; it exhibited strong hydrogen bonding with key catalytic residues of papain-like protease. The predicted pIC50 value of 4.81, using a developed neural network model, indicates a moderate potential for bioactivity. Z-Guggulsterone also has significant interactions and moderate stability with the main protease, spike glycoprotein, and RTC proteins, while the receptor binding domain complex showed large structural deviations. The affinity and stability of papain-like protease with Z-Guggulsterone, as well as the predicted pIC50 value, indicate a promising antiviral potential. The findings reported in this instigations are solely in silico and these computational results necessitate future experimental validation before therapeutic relevance can be established.
{"title":"Virtual drug repurposing of Z-Guggulsterone for SARS-CoV-2 using machine learning and molecular simulations","authors":"Jaykumar Koradiya , Ashok Kumar Bishoyi","doi":"10.1016/j.rechem.2026.103031","DOIUrl":"10.1016/j.rechem.2026.103031","url":null,"abstract":"<div><div>COVID-19, a disease caused by SARS-CoV-2, is classified as a pandemic that claims millions of lives worldwide. Progress has been made in advancing therapies and vaccines against this virus. However, it is imperative to identify novel therapeutics due to the nature of the virus and the limitations of drugs and vaccines that have been developed. There has been an increasing interest in investigating natural products as a potential treatment for COVID-19. Guggulsterone, a bioactive molecule of the <em>Commiphora wightii</em>, is widely reported for its medicinal applications. In this study, the docking and molecular dynamics (MD) simulations of Guggulsterone with SARS-CoV-2 proteins (spike glycoprotein, papain-like protease, receptor binding domain, main protease, and RTC (Replication and Transcription Complex) were carried out to evaluate the antiviral potential of Guggulsterone against SARS-CoV-2. This study revealed a strong affinity of <em>Z</em>-Guggulsterone with all the selected SARS-CoV-2 target proteins with binding energy ranging from −8.4 to −5.7 kcal/mol. Z-Guggulsterone was identified to form the most stable complex with papain-like protease; it exhibited strong hydrogen bonding with key catalytic residues of papain-like protease. The predicted pIC50 value of 4.81, using a developed neural network model, indicates a moderate potential for bioactivity. <em>Z</em>-Guggulsterone also has significant interactions and moderate stability with the main protease, spike glycoprotein, and RTC proteins, while the receptor binding domain complex showed large structural deviations. The affinity and stability of papain-like protease with <em>Z</em>-Guggulsterone, as well as the predicted pIC50 value, indicate a promising antiviral potential. The findings reported in this instigations are solely in silico and these computational results necessitate future experimental validation before therapeutic relevance can be established.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103031"},"PeriodicalIF":4.2,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921965","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06DOI: 10.1016/j.rechem.2026.103029
Rong-Rong Liu, Hong Dong, Lu-Hua Shao, Yonghui Huang, Jin-Zhi Wei, Xin Jin
The massive consumption of fossil fuels has led to a surge in carbon dioxide (CO₂) emissions, triggering global challenges such as energy crises and the greenhouse effect. The resource utilization of CO₂ is now an urgent priority. The CO₂ reduction reaction (CO₂RR) offers an efficient pathway for the directed conversion of CO₂ into high-value-added chemicals. Phthalocyanine compounds, with their unique large π-conjugated structures, excellent stability, and flexible functionalization properties, have emerged as highly promising catalytic materials in this field. However, conventional phthalocyanine catalysts face bottlenecks, including low electron transfer efficiency, slow proton transfer kinetics, and high CO₂ activation energy barriers, which limit performance enhancement. This paper systematically reviews design and synthesis strategies for phthalocyanine-based framework materials, focusing on the mechanisms of modification approaches, including central metal substitution, optimization of the coordination environment, regulation of the framework structure, and the use of support composites. It also provides a comprehensive summary of the product distribution patterns of CO₂RR. The aim is to overcome core limitations such as conductivity and active site utilization through precise structural modifications, while also outlining future development directions and optimization pathways for phthalocyanine-based CO₂RR catalysts.
{"title":"Coordinate-modified phthalocyanine framework materials promote photocatalytic/electrocatalytic CO₂ reduction","authors":"Rong-Rong Liu, Hong Dong, Lu-Hua Shao, Yonghui Huang, Jin-Zhi Wei, Xin Jin","doi":"10.1016/j.rechem.2026.103029","DOIUrl":"10.1016/j.rechem.2026.103029","url":null,"abstract":"<div><div>The massive consumption of fossil fuels has led to a surge in carbon dioxide (CO₂) emissions, triggering global challenges such as energy crises and the greenhouse effect. The resource utilization of CO₂ is now an urgent priority. The CO₂ reduction reaction (CO₂RR) offers an efficient pathway for the directed conversion of CO₂ into high-value-added chemicals. Phthalocyanine compounds, with their unique large π-conjugated structures, excellent stability, and flexible functionalization properties, have emerged as highly promising catalytic materials in this field. However, conventional phthalocyanine catalysts face bottlenecks, including low electron transfer efficiency, slow proton transfer kinetics, and high CO₂ activation energy barriers, which limit performance enhancement. This paper systematically reviews design and synthesis strategies for phthalocyanine-based framework materials, focusing on the mechanisms of modification approaches, including central metal substitution, optimization of the coordination environment, regulation of the framework structure, and the use of support composites. It also provides a comprehensive summary of the product distribution patterns of CO₂RR. The aim is to overcome core limitations such as conductivity and active site utilization through precise structural modifications, while also outlining future development directions and optimization pathways for phthalocyanine-based CO₂RR catalysts.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103029"},"PeriodicalIF":4.2,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号