A green, one-pot synthesis of some new 3-(arylamino)methylene)naphthalene-1,2,4(3H)-trione derivatives via a three-component reaction of lawsone, aromatic amines, and glyoxylic acid monohydrate in refluxing ethanol is reported. The reaction proceeds through a sequence of Knoevenagel condensation, Michael addition, cyclization and carbon monoxide extrusion. 1H NMR spectroscopic analysis revealed that the lawsone enaminones exist predominantly in the keto-enamine tautomeric form and undergo Z/E-isomerization about the CC bond in DMSO‑d6 at room temperature. Moreover, molecular docking against HER2 revealed that compounds 4b, 4e, and 4f exhibited strong binding affinities (−10.4 to −10.6 kcal/mol), supported by key hydrogen bonds (3.01–3.24 Å) and hydrophobic interactions. The RMSD values for compounds 4a-i stabilized near 0.00 by the end of the simulation, indicating the formation of stable protein-ligand complex. Furthermore, ADME, pharmacokinetic, and drug-likeness analyses showed that these compounds possess favorable drug-like properties and comply with Lipinski's rule of five, supporting their potential as HER2 inhibitors.
{"title":"Design, green synthesis, Z/E(C=C)-isomerization, in silico molecular docking and ADME studies of some new lawsone enaminones as potential anti-breast cancer agents targeting HER2","authors":"Seyede Bita Sajjadi, Abolfazl Olyaei, Monir Shalbafan","doi":"10.1016/j.rechem.2026.103106","DOIUrl":"10.1016/j.rechem.2026.103106","url":null,"abstract":"<div><div>A green, one-pot synthesis of some new 3-(arylamino)methylene)naphthalene-1,2,4(3H)-trione derivatives <em>via</em> a three-component reaction of lawsone, aromatic amines, and glyoxylic acid monohydrate in refluxing ethanol is reported. The reaction proceeds through a sequence of Knoevenagel condensation, Michael addition, cyclization and carbon monoxide extrusion. <sup>1</sup>H NMR spectroscopic analysis revealed that the lawsone enaminones exist predominantly in the keto-enamine tautomeric form and undergo Z/<em>E</em>-isomerization about the C<img>C bond in DMSO‑<em>d</em><sub>6</sub> at room temperature. Moreover, molecular docking against HER2 revealed that compounds <strong>4b</strong>, <strong>4e</strong>, and <strong>4</strong><strong>f</strong> exhibited strong binding affinities (−10.4 to −10.6 kcal/mol), supported by key hydrogen bonds (3.01–3.24 Å) and hydrophobic interactions. The RMSD values for compounds <strong>4a-i</strong> stabilized near 0.00 by the end of the simulation, indicating the formation of stable protein-ligand complex. Furthermore, ADME, pharmacokinetic, and drug-likeness analyses showed that these compounds possess favorable drug-like properties and comply with Lipinski's rule of five, supporting their potential as HER2 inhibitors.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103106"},"PeriodicalIF":4.2,"publicationDate":"2026-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146096112","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 : 2026-01-29DOI: 10.1016/j.rechem.2026.103092
Senda Ben Jmaa , Ola Abdelhedi , Hamdi Bendif , Walid Elfalleh , Mourad Jridi
Biosorption is an ecofriendly process for removing metals from aqueous solutions, offering advantages such as high efficiency, low cost and reduced generation of chemical sludge. The adsorption of three metals, iron, copper and cadmium, was evaluated using ultrasound (US)-treated orange and lemon peels as natural adsorbent materials. The used biosorbents were named T-OP and T-LP for US treated-orange and lemon peels, and UT-OP and UT-LP for untreated orange and lemon peels. Experiments of batch adsorption were done, as a function of solute concentration, adsorbent dose and contact time. The adsorption of the heavy metals was selective in the order of Cu2+ > Cd2+ > Fe2+. The results indicated that optimum conditions for copper adsorption were achieved with a sorbent dose of 0.5 g and a contact time of 60 min, resulting in a maximum Cu2+ sorption capacity of 15.28 mg/g (76%) for T-LP compared to 12.52 mg/g (59.6%) for the untreated one (UT-LP). However, in the case of Cd2+, T-OP gave the best sorption capacity of 12.20 mg/g (61%) at a contact time of 30 min and a sorbent dose of 0.5 g, outperforming the untreated orange peel (UT-OP), which achieved 10.9 mg/g (54.5%). Structural modifications were observed in the infrared spectra and electron microscopy images after the sorption of each metal using US-treated samples. The results of the adsorption models showed that the calculated equilibrium data fitted well to Langmuir with correlation coefficient (R2) of 0.994 for copper and to Freundlich with coefficient (R2) of 0.93 for cadmium. The pseudo-second order (R2 = 1 and R2 = 0.999) fitted well the both metals Cu2+ and Cd2+, respectively, suggesting a chemisorption process with chemical bands interactions. According to these data, the orange and lemon peel powders could be effective and environmentally absorbents to remove Cu2+ and Cd2+ metal ions from wastewater.
{"title":"Ultrasound-treated citrus peels as functional biomaterial for heavy metals adsorption: structural, kinetic and isotherm studies","authors":"Senda Ben Jmaa , Ola Abdelhedi , Hamdi Bendif , Walid Elfalleh , Mourad Jridi","doi":"10.1016/j.rechem.2026.103092","DOIUrl":"10.1016/j.rechem.2026.103092","url":null,"abstract":"<div><div>Biosorption is an ecofriendly process for removing metals from aqueous solutions, offering advantages such as high efficiency, low cost and reduced generation of chemical sludge. The adsorption of three metals, iron, copper and cadmium, was evaluated using ultrasound (US)-treated orange and lemon peels as natural adsorbent materials. The used biosorbents were named T-OP and T-LP for US treated-orange and lemon peels, and UT-OP and UT-LP for untreated orange and lemon peels. Experiments of batch adsorption were done, as a function of solute concentration, adsorbent dose and contact time. The adsorption of the heavy metals was selective in the order of Cu<sup>2+</sup> > Cd<sup>2+</sup> > Fe<sup>2+</sup>. The results indicated that optimum conditions for copper adsorption were achieved with a sorbent dose of 0.5 g and a contact time of 60 min, resulting in a maximum Cu<sup>2+</sup> sorption capacity of 15.28 mg/g (76%) for T-LP compared to 12.52 mg/g (59.6%) for the untreated one (UT-LP). However, in the case of Cd<sup>2+</sup>, T-OP gave the best sorption capacity of 12.20 mg/g (61%) at a contact time of 30 min and a sorbent dose of 0.5 g, outperforming the untreated orange peel (UT-OP), which achieved 10.9 mg/g (54.5%). Structural modifications were observed in the infrared spectra and electron microscopy images after the sorption of each metal using US-treated samples. The results of the adsorption models showed that the calculated equilibrium data fitted well to Langmuir with correlation coefficient (R<sup>2</sup>) of 0.994 for copper and to Freundlich with coefficient (R<sup>2</sup>) of 0.93 for cadmium. The pseudo-second order (R<sup>2</sup> = 1 and R<sup>2</sup> = 0.999) fitted well the both metals Cu<sup>2+</sup> and Cd<sup>2+</sup>, respectively, suggesting a chemisorption process with chemical bands interactions. According to these data, the orange and lemon peel powders could be effective and environmentally absorbents to remove Cu<sup>2+</sup> and Cd<sup>2+</sup> metal ions from wastewater.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103092"},"PeriodicalIF":4.2,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146096114","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 : 2026-01-28DOI: 10.1016/j.rechem.2026.103094
Aswin Mohan, Anuroopa G. Nadh, Rajesh Raju
The epidermal growth factor receptor (EGFR) is a transmembrane protein that plays a pivotal role in cellular signaling. EGFR dysregulation is critically associated with oncogenic signaling cascade, establishing it as a prime target for cancer therapeutics. However, the emergence of drug resistance continues to limit the long-term effectiveness of EGFR inhibitors. The present study investigates the phytochemicals of the medicinal plant, Codariocalyx motorius, known for its broad therapeutic potential, as a source of potent EGFR modulators. Initially, the phytochemicals of the plant were identified through literature analysis. Later, molecular docking, drug-likeness predictions, molecular dynamics simulations, and MM/PBSA-based binding free energy calculations were employed to assess the binding affinity of these compounds against EGFR. Among the 26 screened compounds, 24 showed higher docking scores than the reference drug Gefitinib. Among these, Apigenin-7-O-glucuronide and Scutellarein-6-O-glucuronide demonstrated stronger binding affinities than the control drug Erlotinib. Notably, Apigenin-7-O-glucuronide showed the most promising therapeutic potential, as evidenced by its favorable binding mode, interactions with key amino acid residues, stable binding conformations, compact radius of gyration (Rg), and reduced solvent-accessible surface area (SASA). Binding free energy calculations further supported its stable association with the EGFR binding site. Overall, the findings of this study highlight the potential of phytochemicals from Codariocalyx motorius in modulating EGFR activity and suggest Apigenin-7-O-glucuronide as a promising lead compound for further experimental validation for EGFR-targeted cancer therapy.
表皮生长因子受体（EGFR）是一种跨膜蛋白，在细胞信号传导中起关键作用。EGFR失调与致癌信号级联密切相关，使其成为癌症治疗的主要靶点。然而，耐药性的出现继续限制了EGFR抑制剂的长期有效性。本研究调查了药用植物的植物化学物质，以其广泛的治疗潜力而闻名，作为有效的EGFR调节剂的来源。首先，通过文献分析确定了该植物的植物化学物质。随后，采用分子对接、药物相似性预测、分子动力学模拟和基于MM/ pbsa的结合自由能计算来评估这些化合物对EGFR的结合亲和力。在筛选的26个化合物中，有24个化合物的对接评分高于对照药物吉非替尼。其中，芹菜素-7- o -葡糖苷和灯盏花素-6- o -葡糖苷的结合亲和力比对照药厄洛替尼强。值得注意的是，芹菜素-7- o -葡萄糖醛酸酯显示出最有希望的治疗潜力，因为它具有良好的结合模式，与关键氨基酸残基的相互作用，稳定的结合构象，紧凑的旋转半径（Rg）和降低的溶剂可及表面积（SASA）。结合自由能计算进一步支持其与EGFR结合位点的稳定结合。总的来说，本研究的发现强调了黄芩中的植物化学物质在调节EGFR活性方面的潜力，并建议芹菜素-7- o -葡萄糖醛酸盐作为一种有希望的先导化合物，用于进一步实验验证EGFR靶向癌症治疗。
{"title":"Structure-based identification of natural EGFR modulators from Codariocalyx motorius using computational approaches","authors":"Aswin Mohan, Anuroopa G. Nadh, Rajesh Raju","doi":"10.1016/j.rechem.2026.103094","DOIUrl":"10.1016/j.rechem.2026.103094","url":null,"abstract":"<div><div>The epidermal growth factor receptor (EGFR) is a transmembrane protein that plays a pivotal role in cellular signaling. EGFR dysregulation is critically associated with oncogenic signaling cascade, establishing it as a prime target for cancer therapeutics. However, the emergence of drug resistance continues to limit the long-term effectiveness of EGFR inhibitors. The present study investigates the phytochemicals of the medicinal plant, <em>Codariocalyx motorius</em>, known for its broad therapeutic potential, as a source of potent EGFR modulators. Initially, the phytochemicals of the plant were identified through literature analysis. Later, molecular docking, drug-likeness predictions, molecular dynamics simulations, and MM/PBSA-based binding free energy calculations were employed to assess the binding affinity of these compounds against EGFR. Among the 26 screened compounds, 24 showed higher docking scores than the reference drug Gefitinib. Among these, Apigenin-7-O-glucuronide and Scutellarein-6-O-glucuronide demonstrated stronger binding affinities than the control drug Erlotinib. Notably, Apigenin-7-O-glucuronide showed the most promising therapeutic potential, as evidenced by its favorable binding mode, interactions with key amino acid residues, stable binding conformations, compact radius of gyration (Rg), and reduced solvent-accessible surface area (SASA). Binding free energy calculations further supported its stable association with the EGFR binding site. Overall, the findings of this study highlight the potential of phytochemicals from <em>Codariocalyx motorius</em> in modulating EGFR activity and suggest Apigenin-7-O-glucuronide as a promising lead compound for further experimental validation for EGFR-targeted cancer therapy.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103094"},"PeriodicalIF":4.2,"publicationDate":"2026-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075150","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 : 2026-01-25DOI: 10.1016/j.rechem.2026.103055
Hakimeh Sharififard
Analysis of wastewater from industrial estate No. 3 in Yasouj showed high levels of COD and nitrate. This wastewater was treated using an adsorption process with Fe3O4/Mn2O4/Activated carbon made from hawthorn kernels (Fe:Mn:AC). The composite was produced through a one-step dry pyrolysis method. Characterization analyses using FTIR, XRD, SEM, EDX, BET, and VSM techniques were conducted, revealing a mesoporous structure (BET analysis) with various functional groups on the Fe:Mn:AC adsorbent (FTIR analysis). The effects of solution pH, adsorption time (kinetics), and initial contaminant concentration on equilibrium in batch adsorption were examined. The greatest reduction in COD and nitrate occurred in an acidic environment (pH = 3–4). Kinetic analysis with different models indicated that the data best fit the Elovich and pseudo-second-order models, highlighting the importance of external diffusion (film diffusion) during adsorption. The equilibrium data aligned well with the extended Langmuir isotherm, which predicted maximum adsorption capacities of 148.021 mg/g for COD and 136.463 mg/g for nitrate. Continuous flow experiments demonstrated that flow rate and bed height affected the removal of COD and nitrate, confirming the high adsorption capacity of the Fe:Mn:AC adsorbent.
{"title":"Bimetallic Fe-Mn-impregnated activated carbon: One-step dry pyrolysis synthesis from hawthorn kernels for COD reduction and nitrate removal from industrial wastewater","authors":"Hakimeh Sharififard","doi":"10.1016/j.rechem.2026.103055","DOIUrl":"10.1016/j.rechem.2026.103055","url":null,"abstract":"<div><div>Analysis of wastewater from industrial estate No. 3 in Yasouj showed high levels of COD and nitrate. This wastewater was treated using an adsorption process with Fe<sub>3</sub>O<sub>4</sub>/Mn<sub>2</sub>O<sub>4</sub>/Activated carbon made from hawthorn kernels (Fe:Mn:AC). The composite was produced through a one-step dry pyrolysis method. Characterization analyses using FTIR, XRD, SEM, EDX, BET, and VSM techniques were conducted, revealing a mesoporous structure (BET analysis) with various functional groups on the Fe:Mn:AC adsorbent (FTIR analysis). The effects of solution pH, adsorption time (kinetics), and initial contaminant concentration on equilibrium in batch adsorption were examined. The greatest reduction in COD and nitrate occurred in an acidic environment (pH = 3–4). Kinetic analysis with different models indicated that the data best fit the Elovich and pseudo-second-order models, highlighting the importance of external diffusion (film diffusion) during adsorption. The equilibrium data aligned well with the extended Langmuir isotherm, which predicted maximum adsorption capacities of 148.021 mg/g for COD and 136.463 mg/g for nitrate. Continuous flow experiments demonstrated that flow rate and bed height affected the removal of COD and nitrate, confirming the high adsorption capacity of the Fe:Mn:AC adsorbent.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103055"},"PeriodicalIF":4.2,"publicationDate":"2026-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075199","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}
In recent breakthroughs in the field of nanoporous carbon-nitride two-dimensional (2D) nanomaterials, two novel covalent organic frameworks (COFs) with a C3N stoichiometry (J. Am. Chem. Soc. 2024, 146, 18151 & Angew. Chem. 2024, 136, e202415624) have been synthesized. Based on the realized C3N lattices, we also designed a new COF with CN stoichiometry and s-triazine core molecules. First-principles calculations based on the density functional theory and machine learning interatomic potentials were performed to investigate the dynamical and thermal stability, electronic band structure, optical, excitonic and mechanical properties of the free-standing C3N and CN monolayers. The results demonstrate remarkable thermal and dynamical stability of the C3N and CN nanosheets. Additionally, despite their highly porous structures, the C3N and CN monolayers are predicted to be able to withstand high tensile loads up to approximately 14 GPa. Electronic band structure calculations using the hybrid HSE06 functional indicate band gaps of around 3 eV in the considered C₃N and CN monolayers, which also lead to strong photon absorption spanning the ultraviolet to visible spectrum as well as interesting excitonic effects, highlighting their potential for optoelectronic applications. Additionally, their high work function suggests promising roles as hole injection layers in optoelectronic devices and as electron-blocking layers in energy-related applications. Presented first-principles results confirm the decent thermal/dynamical stability and mechanical robustness of semiconducting C₃N and CN nanosheets, positioning them as appealing candidates for designing flexible optoelectronic devices and high-efficiency energy storage/conversion systems.
{"title":"First-principles investigation of novel stable, strong, and highly attractive semiconducting nanoporous C3N and CN monolayers","authors":"Bohayra Mortazavi , František Karlický , Xiaoying Zhuang , Masoud Shahrokhi","doi":"10.1016/j.rechem.2026.103088","DOIUrl":"10.1016/j.rechem.2026.103088","url":null,"abstract":"<div><div>In recent breakthroughs in the field of nanoporous carbon-nitride two-dimensional (2D) nanomaterials, two novel covalent organic frameworks (COFs) with a C<sub>3</sub>N stoichiometry (<em>J. Am. Chem. Soc. 2024, 146, 18151</em> & <em>Angew. Chem. 2024, 136, e202415624</em>) have been synthesized. Based on the realized C<sub>3</sub>N lattices, we also designed a new COF with CN stoichiometry and <em>s</em>-triazine core molecules. First-principles calculations based on the density functional theory and machine learning interatomic potentials were performed to investigate the dynamical and thermal stability, electronic band structure, optical, excitonic and mechanical properties of the free-standing C<sub>3</sub>N and CN monolayers. The results demonstrate remarkable thermal and dynamical stability of the C<sub>3</sub>N and CN nanosheets. Additionally, despite their highly porous structures, the C<sub>3</sub>N and CN monolayers are predicted to be able to withstand high tensile loads up to approximately 14 GPa. Electronic band structure calculations using the hybrid HSE06 functional indicate band gaps of around 3 eV in the considered C₃N and CN monolayers, which also lead to strong photon absorption spanning the ultraviolet to visible spectrum as well as interesting excitonic effects, highlighting their potential for optoelectronic applications. Additionally, their high work function suggests promising roles as hole injection layers in optoelectronic devices and as electron-blocking layers in energy-related applications. Presented first-principles results confirm the decent thermal/dynamical stability and mechanical robustness of semiconducting C₃N and CN nanosheets, positioning them as appealing candidates for designing flexible optoelectronic devices and high-efficiency energy storage/conversion systems.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103088"},"PeriodicalIF":4.2,"publicationDate":"2026-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075145","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 : 2026-01-23DOI: 10.1016/j.rechem.2026.103090
Chunhua Xu , Xiaoni Chen , Xi Liu , Zhiyuan Li , Shiping Hu , Shan Lin
Polysaccharides are recognised as primary bioactive components in Chinese caterpillar fungus, with immunomodulatory activity of Cordyceps polysaccharides being particularly prominent. However, research on biosynthesis of Cordyceps polysaccharides remains limited. To elucidate the molecular changes associated with Cordyceps polysaccharide biosynthesis, untargeted metabolomics combined with transcriptomic analysis was conducted on the cultured anamorph strain during both early and late stages. A total of 514 metabolites were identified in positive ion mode and 196 metabolites in negative ion mode (OPLS-DA VIP > 1, P < 0.05). Subsequently, 710 differential metabolites were characterized, including 138 peptides, amino acids, and analogues (19.44%) and 60 carbohydrates and carbohydrate conjugates (8.45%). KEGG pathway annotation revealed that “purine metabolism” was the most significant pathway among the differentially expressed metabolites, with 17 differentially expressed genes (DEGs) validated through transcriptomic analysis and qPCR. Notably, “amino sugar and nucleotide sugar metabolism”, involving 14 DEGs, was also highlighted. These results suggest that purines and saccharides play crucial roles in biosynthesis of Cordyceps polysaccharides, with ndk, cpdP, ADK, APRT, nagZ, HK, nagB and lacZ identified as putative regulatory hubs. These findings offer preliminary mechanistic insights into biosynthesis of Cordyceps polysaccharides, highlighting potential targets for further investigation of metabolic regulation.
冬虫夏草多糖被认为是冬虫夏草的主要生物活性成分，其中冬虫夏草多糖的免疫调节活性尤为突出。然而，虫草多糖的生物合成研究仍然有限。为了阐明虫草多糖生物合成的相关分子变化，对培养的变形菌株进行了早期和后期的非靶向代谢组学联合转录组学分析。在正离子模式下共鉴定出514种代谢物，负离子模式下鉴定出196种代谢物（OPLS-DA VIP > 1, P < 0.05）。随后，表征了710种差异代谢物，包括138种多肽、氨基酸和类似物（19.44%）和60种碳水化合物和碳水化合物偶联物（8.45%）。KEGG通路注释显示，“嘌呤代谢”是差异表达代谢物中最显著的通路，通过转录组学分析和qPCR验证了17个差异表达基因（deg）。值得注意的是，涉及14个DEGs的“氨基糖和核苷酸糖代谢”也得到了强调。这些结果表明，嘌呤和糖在虫草多糖的生物合成中起着至关重要的作用，ndk、cpdP、ADK、APRT、nagZ、HK、nagB和lacZ被认为是可能的调控中心。这些发现为虫草多糖的生物合成提供了初步的机制见解，突出了代谢调节的潜在靶点。
{"title":"Combined transcriptome and metabolome analyses reveal molecular mechanisms of Cordyceps polysaccharide biosynthesis in Chinese caterpillar fungus","authors":"Chunhua Xu , Xiaoni Chen , Xi Liu , Zhiyuan Li , Shiping Hu , Shan Lin","doi":"10.1016/j.rechem.2026.103090","DOIUrl":"10.1016/j.rechem.2026.103090","url":null,"abstract":"<div><div>Polysaccharides are recognised as primary bioactive components in Chinese caterpillar fungus, with immunomodulatory activity of <em>Cordyceps</em> polysaccharides being particularly prominent. However, research on biosynthesis of <em>Cordyceps</em> polysaccharides remains limited. To elucidate the molecular changes associated with <em>Cordyceps</em> polysaccharide biosynthesis, untargeted metabolomics combined with transcriptomic analysis was conducted on the cultured anamorph strain during both early and late stages. A total of 514 metabolites were identified in positive ion mode and 196 metabolites in negative ion mode (OPLS-DA VIP > 1, <em>P</em> < 0.05). Subsequently, 710 differential metabolites were characterized, including 138 peptides, amino acids, and analogues (19.44%) and 60 carbohydrates and carbohydrate conjugates (8.45%). KEGG pathway annotation revealed that “purine metabolism” was the most significant pathway among the differentially expressed metabolites, with 17 differentially expressed genes (DEGs) validated through transcriptomic analysis and qPCR. Notably, “amino sugar and nucleotide sugar metabolism”, involving 14 DEGs, was also highlighted. These results suggest that purines and saccharides play crucial roles in biosynthesis of <em>Cordyceps</em> polysaccharides, with <em>ndk</em>, <em>cpdP</em>, <em>ADK</em>, <em>APRT</em>, <em>nagZ</em>, <em>HK</em>, <em>nagB</em> and <em>lacZ</em> identified as putative regulatory hubs. These findings offer preliminary mechanistic insights into biosynthesis of <em>Cordyceps</em> polysaccharides, highlighting potential targets for further investigation of metabolic regulation.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103090"},"PeriodicalIF":4.2,"publicationDate":"2026-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075146","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 : 2026-01-23DOI: 10.1016/j.rechem.2026.103093
Tingting Han , Tao Song , Dongxue Han , Li Niu
In this study, a single-frequency effective capacitance (Cec) readout was further explored as a simplified sensing strategy for poly(3,4–ethylenedioxythiophene) PEDOT-based glassy carbon electrodes (PEDOT/GC) and K+-selective solid-contact ion-selective electrodes (K+-SCISEs). The Cec of both systems increased as frequency decreased from 1 MHz to 10 mHz. A linear logarithmic effective capacitance with respect to logarithmic of applied single frequency (logCec–logf) relationship was observed at high frequencies (1 MHz–10 Hz), indicating dominant double layer and bulk capacitive behavior. Ionic strength strongly influenced Cec at high frequencies, while the bulk capacitance of PEDOT prevailed below 1 Hz. Reduced low-frequency capacitance occurred at low electrolyte concentrations. PEDOT/GC in 0.1 M KCl exhibited near-ideal capacitive behavior at low frequencies (1 Hz–10 mHz), with a logCec–logf slope of −0.016. For K+-SCISEs, the slope in the same range increased from −0.4 to −1 as the valinomycin-doped PVC membrane thickened, reflecting increased diffusion impedance. The single-frequency Cec method provides direct correlation with AC potential, offering a simplified and precise readout for PEDOT/GC and SCISEs. Low-frequency Cec values at 10 mHz of PEDOT/GC were approximately 55 μF, 220 μF, and 420 μF for 1 mC, 5 mC, and 10 mC PEDOT films, respectively, with high stability (e.g., 0.27–1.36% standard deviation). Although efficient, the method still requires for a potentiostat capable of accurate impedance measurements within frequency ranging from 100 Hz to 10 mHz.
{"title":"Enhanced single-frequency effective capacitance Cec sensing for solid-contact ion-selective electrodes","authors":"Tingting Han , Tao Song , Dongxue Han , Li Niu","doi":"10.1016/j.rechem.2026.103093","DOIUrl":"10.1016/j.rechem.2026.103093","url":null,"abstract":"<div><div>In this study, a single-frequency effective capacitance (<em>C</em><sub><em>ec</em></sub>) readout was further explored as a simplified sensing strategy for poly(3,4–ethylenedioxythiophene) PEDOT-based glassy carbon electrodes (PEDOT/GC) and K<sup>+</sup>-selective solid-contact ion-selective electrodes (K<sup>+</sup>-SCISEs). The <em>C</em><sub><em>ec</em></sub> of both systems increased as frequency decreased from 1 MHz to 10 mHz. A linear logarithmic effective capacitance with respect to logarithmic of applied single frequency (<em>logC</em><sub><em>ec</em></sub>–<em>logf</em>) relationship was observed at high frequencies (1 MHz–10 Hz), indicating dominant double layer and bulk capacitive behavior. Ionic strength strongly influenced <em>C</em><sub><em>ec</em></sub> at high frequencies, while the bulk capacitance of PEDOT prevailed below 1 Hz. Reduced low-frequency capacitance occurred at low electrolyte concentrations. PEDOT/GC in 0.1 M KCl exhibited near-ideal capacitive behavior at low frequencies (1 Hz–10 mHz), with a <em>logC</em><sub><em>ec</em></sub>–<em>logf</em> slope of −0.016. For K<sup>+</sup>-SCISEs, the slope in the same range increased from −0.4 to −1 as the valinomycin-doped PVC membrane thickened, reflecting increased diffusion impedance. The single-frequency <em>C</em><sub><em>ec</em></sub> method provides direct correlation with AC potential, offering a simplified and precise readout for PEDOT/GC and SCISEs. Low-frequency <em>C</em><sub><em>ec</em></sub> values at 10 mHz of PEDOT/GC were approximately 55 μF, 220 μF, and 420 μF for 1 mC, 5 mC, and 10 mC PEDOT films, respectively, with high stability (e.g., 0.27–1.36% standard deviation). Although efficient, the method still requires for a potentiostat capable of accurate impedance measurements within frequency ranging from 100 Hz to 10 mHz.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103093"},"PeriodicalIF":4.2,"publicationDate":"2026-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075151","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 : 2026-01-22DOI: 10.1016/j.rechem.2026.103072
Yavar Ahmadi, Manijeh Nematpour, Jafar Azamat
The sustainable conversion of carbohydrate feedstocks into high-value platform chemicals is central to contemporary biorefinery research. This review compiles and critically evaluates recent advances (2020–2025) in catalytic methods for converting fructose to 5-hydroxymethylfurfural (HMF) and subsequently oxidizing HMF to 2,5-diformylfuran (DFF). Emphasis is placed on catalyst design (heterogeneous and homogeneous), solvent engineering (DMSO, DES/NADES, biphasic systems, ionic liquids), reactor formats (batch, microreactors, continuous μPBR), and enabling technologies (microwave, photocatalysis, bio- and chemoenzymatic systems). Key findings include: (i) sulfonated carbon and mesoporous solid acids, MOF-based composites, and tailored deep eutectic solvent systems achieve HMF yields often exceeding 90% under optimized conditions; (ii) photocatalytic, transition-metal, vanadium-based, MnO2 polymorphs and metal-free P/N co-doped carbons provide efficient and selective routes to DFF with high conversions and minimal over-oxidation; (iii) process intensification strategies such as in-situ extraction, substrate protection (acetalization), and continuous flow microreactors suppress humin formation and raise productivity; and (iv) theoretical studies (DFT, mechanistic probes) and enzyme/whole-cell approaches are expanding mechanistic understanding and enabling greener oxidation routes. Remaining challenges include catalyst stability under realistic, high-concentration feeds, humin suppression at scale, oxygen-efficient oxidation pathways without precious metals, and integrated one-pot processes from sugars to DFF. The review concludes with recommendations for catalyst robustness testing, techno-economic and life-cycle assessments, and combined experimental–computational efforts to accelerate scale-up of sustainable furan chemistry.
{"title":"Valorization of fructose: Catalytic pathways from 5-Hydroxymethylfurfural (HMF) to 2,5-Diformylfuran (DFF)","authors":"Yavar Ahmadi, Manijeh Nematpour, Jafar Azamat","doi":"10.1016/j.rechem.2026.103072","DOIUrl":"10.1016/j.rechem.2026.103072","url":null,"abstract":"<div><div>The sustainable conversion of carbohydrate feedstocks into high-value platform chemicals is central to contemporary biorefinery research. This review compiles and critically evaluates recent advances (2020–2025) in catalytic methods for converting fructose to 5-hydroxymethylfurfural (HMF) and subsequently oxidizing HMF to 2,5-diformylfuran (DFF). Emphasis is placed on catalyst design (heterogeneous and homogeneous), solvent engineering (DMSO, DES/NADES, biphasic systems, ionic liquids), reactor formats (batch, microreactors, continuous μPBR), and enabling technologies (microwave, photocatalysis, bio- and chemoenzymatic systems). Key findings include: (i) sulfonated carbon and mesoporous solid acids, MOF-based composites, and tailored deep eutectic solvent systems achieve HMF yields often exceeding 90% under optimized conditions; (ii) photocatalytic, transition-metal, vanadium-based, MnO<sub>2</sub> polymorphs and metal-free P/N co-doped carbons provide efficient and selective routes to DFF with high conversions and minimal over-oxidation; (iii) process intensification strategies such as in-situ extraction, substrate protection (acetalization), and continuous flow microreactors suppress humin formation and raise productivity; and (iv) theoretical studies (DFT, mechanistic probes) and enzyme/whole-cell approaches are expanding mechanistic understanding and enabling greener oxidation routes. Remaining challenges include catalyst stability under realistic, high-concentration feeds, humin suppression at scale, oxygen-efficient oxidation pathways without precious metals, and integrated one-pot processes from sugars to DFF. The review concludes with recommendations for catalyst robustness testing, techno-economic and life-cycle assessments, and combined experimental–computational efforts to accelerate scale-up of sustainable furan chemistry.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103072"},"PeriodicalIF":4.2,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075149","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 : 2026-01-22DOI: 10.1016/j.rechem.2026.103077
Jiajia Xiao , Yingying Mei , Xixiang Yi , Guangmou Zhang , Huanzhao Lin , Jinjin Zhang , Yuan Qin , Chang An
Ligusticum chuanxiong Hort. is a widely used medicinal and edible plant in China. Its rhizome, Chuanxiong Rhizome (CR), is commonly employed in traditional Chinese medicine to promote blood circulation and alleviate blood stasis, especially in thrombotic diseases. However, the lack of scientific evidence supporting the determination of its optimal harvest time has hindered the development of standardized harvesting guidelines. In this study, the optimal harvest window of CR and its quality control markers (QCMs) were investigated. The antiplatelet aggregation biopotency (AAB) of CR collected at different harvest times was evaluated using a parallel-line assay. Metabolite profiling was conducted via UPLC-Q-TOF-MS/MS, and partial least squares regression was used to identify QCMs based on correlations between AAB and phytochemical composition. Molecular docking was applied to predict interactions between QCMs and antiplatelet-related targets, and a UPLC method was established for quantitative analysis. The optimal harvest period was determined to be from May 17th to May 22nd. Five QCMs were identified: ferulic acid, senkyunolide I, senkyunolide H, senkyunolide A, and Z-ligustilide. Ferulic acid exhibited a negative correlation with AAB, while the other four compounds showed positive correlations. Molecular docking revealed distinct target-binding profiles among QCMs. Harvest time had the greatest impact on the content of ferulic acid, senkyunolide H, and senkyunolide A, followed by senkyunolide I and Z-ligustilide. Except for Z-ligustilide, the other four compounds showed regular temporal variation, and the curve-fitting results followed the order: senkyunolide H > senkyunolide I > senkyunolide A > ferulic acid. Furthermore, Z-ligustilide, senkyunolide A, and ferulic acid were primarily affected by other QCMs in the rhizome, whereas senkyunolide I and senkyunolide H were influenced by compounds in both the rhizome and aerial parts. These findings provide a scientific basis for the quality evaluation and standardized harvesting of CR.
{"title":"Bioactivity-guided identification of quality control markers in Chuanxiong Rhizome at its optimal harvest period","authors":"Jiajia Xiao , Yingying Mei , Xixiang Yi , Guangmou Zhang , Huanzhao Lin , Jinjin Zhang , Yuan Qin , Chang An","doi":"10.1016/j.rechem.2026.103077","DOIUrl":"10.1016/j.rechem.2026.103077","url":null,"abstract":"<div><div><em>Ligusticum chuanxiong</em> Hort. is a widely used medicinal and edible plant in China. Its rhizome, <em>Chuanxiong Rhizome</em> (CR), is commonly employed in traditional Chinese medicine to promote blood circulation and alleviate blood stasis, especially in thrombotic diseases. However, the lack of scientific evidence supporting the determination of its optimal harvest time has hindered the development of standardized harvesting guidelines. In this study, the optimal harvest window of CR and its quality control markers (QCMs) were investigated. The antiplatelet aggregation biopotency (AAB) of CR collected at different harvest times was evaluated using a parallel-line assay. Metabolite profiling was conducted via UPLC-Q-TOF-MS/MS, and partial least squares regression was used to identify QCMs based on correlations between AAB and phytochemical composition. Molecular docking was applied to predict interactions between QCMs and antiplatelet-related targets, and a UPLC method was established for quantitative analysis. The optimal harvest period was determined to be from May 17th to May 22nd. Five QCMs were identified: ferulic acid, senkyunolide I, senkyunolide H, senkyunolide A, and <em>Z</em>-ligustilide. Ferulic acid exhibited a negative correlation with AAB, while the other four compounds showed positive correlations. Molecular docking revealed distinct target-binding profiles among QCMs. Harvest time had the greatest impact on the content of ferulic acid, senkyunolide H, and senkyunolide A, followed by senkyunolide I and <em>Z</em>-ligustilide. Except for Z-ligustilide, the other four compounds showed regular temporal variation, and the curve-fitting results followed the order: senkyunolide H > senkyunolide I > senkyunolide A > ferulic acid. Furthermore, <em>Z</em>-ligustilide, senkyunolide A, and ferulic acid were primarily affected by other QCMs in the rhizome, whereas senkyunolide I and senkyunolide H were influenced by compounds in both the rhizome and aerial parts. These findings provide a scientific basis for the quality evaluation and standardized harvesting of CR.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103077"},"PeriodicalIF":4.2,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036353","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 : 2026-01-22DOI: 10.1016/j.rechem.2026.103076
Yawen Hou , Ruofeng Xu , Yujiao Hou , Yida Du , Keyi Gao , Jianlei Shen , Bin Chen
Accurate detection of non-B DNA structures remains challenging yet critical for understanding their roles in gene regulation, genome stability, and disease mechanisms. To address this need, we synthesized a benzothiazolium salt-based fluorescent probe (BTPA) and characterized its topology-specific responses to non-B DNA. BTPA exhibited up to 56-fold fluorescence enhancement with AATT-rich hairpin DNA and successfully discriminated 16 distinct non-B DNA structures, including left-handed parallel, right-handed hybrid/antiparallel/parallel G-quadruplexes (G4s), and i-motifs, through conformation-dependent emission changes. BTPA thus serves as a versatile fluorescent tool for probing non-B DNA topology with near-zero background in biomedical applications, offering new opportunities for disease research and drug development.
{"title":"A benzothiazolium salt fluorophore for topology-specific discrimination of non-B DNA structures","authors":"Yawen Hou , Ruofeng Xu , Yujiao Hou , Yida Du , Keyi Gao , Jianlei Shen , Bin Chen","doi":"10.1016/j.rechem.2026.103076","DOIUrl":"10.1016/j.rechem.2026.103076","url":null,"abstract":"<div><div>Accurate detection of non-B DNA structures remains challenging yet critical for understanding their roles in gene regulation, genome stability, and disease mechanisms. To address this need, we synthesized a benzothiazolium salt-based fluorescent probe (BTPA) and characterized its topology-specific responses to non-B DNA. BTPA exhibited up to 56-fold fluorescence enhancement with AATT-rich hairpin DNA and successfully discriminated 16 distinct non-B DNA structures, including left-handed parallel, right-handed hybrid/antiparallel/parallel G-quadruplexes (G4s), and i-motifs, through conformation-dependent emission changes. BTPA thus serves as a versatile fluorescent tool for probing non-B DNA topology with near-zero background in biomedical applications, offering new opportunities for disease research and drug development.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103076"},"PeriodicalIF":4.2,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036356","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}
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