Multivalent interactions enhance targeted drug delivery by enabling stronger, specific binding to overexpressed receptors on target cells. This multivalent approach improves targeting efficiency, increases local drug concentration, and reduces off-target effects. This study explores the development and application of a multivalent species name as aptamer train (AT) composing of AS1411 aptamer and mitoxantrone (MTZ), an anticancer drug, for targeted therapy against colorectal cancer cells. The multivalent AS1411 aptamer with high specificity for nucleolin overexpressed in cancer cells, was synthesized using a hybridization and enzymatic ligation to enhance its stability and binding efficiency. MTZ was effectively intercalated into the AT, creating a multifunctional therapeutic system. The resultant nanostructure demonstrated strong and specific binding affinity to SW480 cells, as confirmed by fluorescence imaging and flow cytometry assays, indicating precise targeting capability. Furthermore, the MTZ-loaded AT exhibited significant cytotoxicity against SW480 cells while minimizing off-target effects on normal cells. These findings highlight the potential of the multivalent system as a novel targeted therapeutic approach for colorectal cancer, combining the specificity of the aptamer with the efficacy of the chemotherapeutic agent. It also serves as a platform for anti-cancer drug delivering to treat various types of cancer.
{"title":"Aptamer train formed by hybridization and enzymatic ligation for specifically delivering MTZ to colon cancer cells","authors":"Kanpitcha Jiramitmongkon , Pichayanoot Rotkrua , Paisan Khanchaitit , Jiraporn Arunpanichlert , Boonchoy Soontornworajit","doi":"10.1016/j.rechem.2026.103107","DOIUrl":"10.1016/j.rechem.2026.103107","url":null,"abstract":"<div><div>Multivalent interactions enhance targeted drug delivery by enabling stronger, specific binding to overexpressed receptors on target cells. This multivalent approach improves targeting efficiency, increases local drug concentration, and reduces off-target effects. This study explores the development and application of a multivalent species name as aptamer train (AT) composing of AS1411 aptamer and mitoxantrone (MTZ), an anticancer drug, for targeted therapy against colorectal cancer cells. The multivalent AS1411 aptamer with high specificity for nucleolin overexpressed in cancer cells, was synthesized using a hybridization and enzymatic ligation to enhance its stability and binding efficiency. MTZ was effectively intercalated into the AT, creating a multifunctional therapeutic system. The resultant nanostructure demonstrated strong and specific binding affinity to SW480 cells, as confirmed by fluorescence imaging and flow cytometry assays, indicating precise targeting capability. Furthermore, the MTZ-loaded AT exhibited significant cytotoxicity against SW480 cells while minimizing off-target effects on normal cells. These findings highlight the potential of the multivalent system as a novel targeted therapeutic approach for colorectal cancer, combining the specificity of the aptamer with the efficacy of the chemotherapeutic agent. It also serves as a platform for anti-cancer drug delivering to treat various types of cancer.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103107"},"PeriodicalIF":4.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186175","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}
Copper, as a highly utilized metal, is continuously exposed to corrosion by various agents, including acids, bases and corrosive environments. The aim of the current study is to investigate the anticorrosive effect of different tautomers of 5-hydrazinotetrazole on three copper crystal surfaces, namely Cu (111), Cu (110), and Cu (100) using density functional theory (DFT) and Monte Carlo simulations (MC). Comparing the stability of the tautomers revealed that 5-hydrazino-1H-tetrazole and 5-hydrazino-2H-tetrazole structures are more stable than the other tautomeric forms. Therefore, the adsorption behavior of these two tautomers on copper surfaces was investigated in both perpendicular and parallel configurations. We applied DMol3 calculations to investigate quantum parameters, including the energy of the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), global hardness (η), and electronegativity (χ) to evaluate the electronic properties of the inhibitors. The results indicated that the 2H form is more stable than the 1H form in the gas phase by 5.429 kcal/mol. However, analysis of the adsorption energies and other parameters such as the Fukui function and Mulliken charge revealed that the 1H tautomer interacts more effectively with the Cu surface than the other isomeric form. Among the three copper surfaces, Cu (110) exhibited the most effective electronic interaction with the inhibitors. The highest adsorption was observed for the 1H tautomer in a perpendicular orientation via the N2 atom on the Cu (110) surface, with an adsorption energy of −53.056 kcal/mol and a Gibbs free energy of adsorption of −40.16 kcal/mol.
{"title":"Theoretical investigation of corrosion inhibition by 5-hydrazino tetrazole tautomers using DFT calculations and Monte Carlo simulation","authors":"Parisa Amini Baghbadrani, Alireza Najafi Chermahini","doi":"10.1016/j.rechem.2026.103087","DOIUrl":"10.1016/j.rechem.2026.103087","url":null,"abstract":"<div><div>Copper, as a highly utilized metal, is continuously exposed to corrosion by various agents, including acids, bases and corrosive environments. The aim of the current study is to investigate the anticorrosive effect of different tautomers of 5-hydrazinotetrazole on three copper crystal surfaces, namely Cu (111), Cu (110), and Cu (100) using density functional theory (DFT) and Monte Carlo simulations (MC). Comparing the stability of the tautomers revealed that 5-hydrazino-<em>1H</em>-tetrazole and 5-hydrazino-<em>2H</em>-tetrazole structures are more stable than the other tautomeric forms. Therefore, the adsorption behavior of these two tautomers on copper surfaces was investigated in both perpendicular and parallel configurations. We applied DMol3 calculations to investigate quantum parameters, including the energy of the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), global hardness (η), and electronegativity (χ) to evaluate the electronic properties of the inhibitors. The results indicated that the 2<em>H</em> form is more stable than the 1<em>H</em> form in the gas phase by 5.429 kcal/mol. However, analysis of the adsorption energies and other parameters such as the Fukui function and Mulliken charge revealed that the 1<em>H</em> tautomer interacts more effectively with the Cu surface than the other isomeric form. Among the three copper surfaces, Cu (110) exhibited the most effective electronic interaction with the inhibitors. The highest adsorption was observed for the <em>1H</em> tautomer in a perpendicular orientation via the N2 atom on the Cu (110) surface, with an adsorption energy of −53.056 kcal/mol and a Gibbs free energy of adsorption of −40.16 kcal/mol.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103087"},"PeriodicalIF":4.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186522","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}
Tungsten(W), which exists as oxoanion species in water, is regarded as a water pollutant and is a valuable material in various industrial fields. Therefore, the adsorption (removal) of W ions from aqueous solutions and their subsequent desorption (recovery) are important processes. Inspired by the ability of zirconium (Zr)-based materials to adsorb phosphate and arsenic (As) ions—both oxoanion species in water—we hypothesized that these materials would also be effective for the adsorption of W ions. In this study, ZrO2, Zr(OH)4, and ZrO(OH)2 were synthesized, and their surface morphology, crystallinity, thermogravimetric–differential thermal behavior, specific surface area, hydroxyl group content, and point of zero charge were examined. The W-ion adsorption capacity of the materials followed the order ZrO2 < Zr(OH)4 < ZrO(OH)2. The adsorption kinetics data indicated that equilibrium was reached within 6 h, and the results fit the pseudo-second-order model (correlation coefficient: 0.999–1.000) more closely than the pseudo-first-order model (correlation coefficient: 0.898–0.997). The adsorption isotherm data were better described by the Langmuir model (correlation coefficient: 0.999–1.000) compared to the Freundlich model (correlation coefficient: 0.933–0.998). Elemental analysis confirmed the adsorption of W ions using the Zr-based materials. Acidic conditions were optimal for W adsorption using Zr-based materials, reflecting the influence of the adsorbent's surface charge. In addition, phosphate ions affected the W-ion adsorption capacity in complex solution systems. In contrast, chloride, nitrate, and sulfate ions were not adsorbed under the same conditions. Finally, W ions adsorbed onto ZrO(OH)2 were readily desorbed using sodium hydroxide solutions of varying concentrations, with desorption efficiency increasing as the NaOH concentration increased. Overall, the effective W-ion removal performance of the proposed Zr-based materials demonstrates their potential as promising candidates for the adsorption of W ions in aqueous systems.
{"title":"Potential of zirconium-based materials for the removal and recovery of tungsten ions from the aqueous phase","authors":"Fumihiko Ogata , Akito Ookawa , Noriaki Nagai , Yuri Mizuno , Yugo Uematsu , Chalermpong Saenjum , Naohito Kawasaki","doi":"10.1016/j.rechem.2026.103114","DOIUrl":"10.1016/j.rechem.2026.103114","url":null,"abstract":"<div><div>Tungsten(W), which exists as oxoanion species in water, is regarded as a water pollutant and is a valuable material in various industrial fields. Therefore, the adsorption (removal) of W ions from aqueous solutions and their subsequent desorption (recovery) are important processes. Inspired by the ability of zirconium (Zr)-based materials to adsorb phosphate and arsenic (As) ions—both oxoanion species in water—we hypothesized that these materials would also be effective for the adsorption of W ions. In this study, ZrO<sub>2</sub>, Zr(OH)<sub>4</sub>, and ZrO(OH)<sub>2</sub> were synthesized, and their surface morphology, crystallinity, thermogravimetric–differential thermal behavior, specific surface area, hydroxyl group content, and point of zero charge were examined. The W-ion adsorption capacity of the materials followed the order ZrO<sub>2</sub> < Zr(OH)<sub>4</sub> < ZrO(OH)<sub>2</sub>. The adsorption kinetics data indicated that equilibrium was reached within 6 h, and the results fit the pseudo-second-order model (correlation coefficient: 0.999–1.000) more closely than the pseudo-first-order model (correlation coefficient: 0.898–0.997). The adsorption isotherm data were better described by the Langmuir model (correlation coefficient: 0.999–1.000) compared to the Freundlich model (correlation coefficient: 0.933–0.998). Elemental analysis confirmed the adsorption of W ions using the Zr-based materials. Acidic conditions were optimal for W adsorption using Zr-based materials, reflecting the influence of the adsorbent's surface charge. In addition, phosphate ions affected the W-ion adsorption capacity in complex solution systems. In contrast, chloride, nitrate, and sulfate ions were not adsorbed under the same conditions. Finally, W ions adsorbed onto ZrO(OH)<sub>2</sub> were readily desorbed using sodium hydroxide solutions of varying concentrations, with desorption efficiency increasing as the NaOH concentration increased. Overall, the effective W-ion removal performance of the proposed Zr-based materials demonstrates their potential as promising candidates for the adsorption of W ions in aqueous systems.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103114"},"PeriodicalIF":4.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186173","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 the development and validation of a Thin Layer Chromatography–Flame Ionisation Detection (TLC-FID) method intended for a precise SARA (Saturates, Aromatics, Resins, and Asphaltenes) study in crude oil stability as well as compatibility assessment. The method was validated according to standard procedures and comparison across various crude blends. The results unveiled that crude oils CO1-CO7 were compatible, although CO8-CO15 presented incompatibility, consistent with SARA data as well as spot test. Significant stability gauges were recognized for the investigated crude oils as a Colloidal Instability Index (CII) < 1.0 as well as a P-value >1.45. The KUOP factor is too inclined stability, through aromatic crudes (minimum KUOP) display greater resistance to asphaltene precipitation than paraffinic ones (maximum KUOP). Within the investigated crude oil set, higher API gravity samples exhibited a tendency towards lower stability, as reflected by their CII and P-value correlations. The authenticated Thin Layer Chromatography–Flame Ionisation Detection procedure form an adequate, useful, moreover capable investigative instrument used for crude oil screening along with mixture enhancement in refining progressions.
{"title":"Advanced crude oil stability and compatibility assessment: A TLC-FID SARA approach correlating P-value and the colloidal instability index","authors":"Ravi Dalsania , Hasmukh Gajera , Santosh Patel , Mahesh Savant","doi":"10.1016/j.rechem.2026.103096","DOIUrl":"10.1016/j.rechem.2026.103096","url":null,"abstract":"<div><div>This study presents the development and validation of a Thin Layer Chromatography–Flame Ionisation Detection (TLC-FID) method intended for a precise SARA (Saturates, Aromatics, Resins, and Asphaltenes) study in crude oil stability as well as compatibility assessment. The method was validated according to standard procedures and comparison across various crude blends. The results unveiled that crude oils CO1-CO7 were compatible, although CO8-CO15 presented incompatibility, consistent with SARA data as well as spot test. Significant stability gauges were recognized for the investigated crude oils as a Colloidal Instability Index (CII) < 1.0 as well as a <em>P</em>-value >1.45. The KUOP factor is too inclined stability, through aromatic crudes (minimum KUOP) display greater resistance to asphaltene precipitation than paraffinic ones (maximum KUOP). Within the investigated crude oil set, higher API gravity samples exhibited a tendency towards lower stability, as reflected by their CII and <em>P</em>-value correlations. The authenticated Thin Layer Chromatography–Flame Ionisation Detection procedure form an adequate, useful, moreover capable investigative instrument used for crude oil screening along with mixture enhancement in refining progressions.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103096"},"PeriodicalIF":4.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186201","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}
Reduced graphene oxide (rGO) is widely used as an electrochemical material; however, its sensing performance generally requires surface functionalization. In this study, rGO was prepared via green reduction of graphene oxide (GO) using Caesalpinia sappan extract and subsequently decorated with dithizone (Dtz) to obtain a functional electrode material for the simultaneous electrochemical detection of Pb(II) and Hg(II) ions in aqueous media. The GO, rGO, and rGO/Dtz materials were characterized by XRD, Raman and FTIR spectroscopies, SEM-EDX, and TEM. The electrochemical performance was evaluated using square wave anodic stripping voltammetry and cyclic voltammetry. The optimum sensor response was obtained at pH 5 with a deposition time of 180 s. The rGO/Dtz electrode exhibited linear responses for Pb(II) and Hg(II) in the concentration ranges of 6–16 mg/L and 8–16 mg/L, respectively, with sensitivities of 3.55 and 3.50 μA L mg−1. The detection limits were 1.34 mg/L for Pb(II) and 1.49 mg/L for Hg(II). The sensor retained 85.4% of its initial response after 7 days of storage. In the presence of interfering ions such as Cd(II) and Cu(II), satisfactory recoveries of 96% and 103% were obtained, indicating that the proposed electrode system is suitable as a simple and green-fabricated electrochemical tool for the detection of Pb(II) and Hg(II) in moderately contaminated water samples.
{"title":"Dithizone-decorated reduced graphene oxide for simultaneous electroanalytical detection of lead and mercury ions in water","authors":"Lia Destiarti , Yuichi Kamiya , Riyanto Riyanto , Roto Roto , Mudasir Mudasir","doi":"10.1016/j.rechem.2026.103125","DOIUrl":"10.1016/j.rechem.2026.103125","url":null,"abstract":"<div><div>Reduced graphene oxide (rGO) is widely used as an electrochemical material; however, its sensing performance generally requires surface functionalization. In this study, rGO was prepared via green reduction of graphene oxide (GO) using <em>Caesalpinia sappan</em> extract and subsequently decorated with dithizone (Dtz) to obtain a functional electrode material for the simultaneous electrochemical detection of Pb(II) and Hg(II) ions in aqueous media. The GO, rGO, and rGO/Dtz materials were characterized by XRD, Raman and FTIR spectroscopies, SEM-EDX, and TEM. The electrochemical performance was evaluated using square wave anodic stripping voltammetry and cyclic voltammetry. The optimum sensor response was obtained at pH 5 with a deposition time of 180 s. The rGO/Dtz electrode exhibited linear responses for Pb(II) and Hg(II) in the concentration ranges of 6–16 mg/L and 8–16 mg/L, respectively, with sensitivities of 3.55 and 3.50 μA L mg<sup>−1</sup>. The detection limits were 1.34 mg/L for Pb(II) and 1.49 mg/L for Hg(II). The sensor retained 85.4% of its initial response after 7 days of storage. In the presence of interfering ions such as Cd(II) and Cu(II), satisfactory recoveries of 96% and 103% were obtained, indicating that the proposed electrode system is suitable as a simple and green-fabricated electrochemical tool for the detection of Pb(II) and Hg(II) in moderately contaminated water samples.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103125"},"PeriodicalIF":4.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186491","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 : 2026-04-01Epub Date: 2026-02-04DOI: 10.1016/j.rechem.2026.103115
G. Vimala , Kishore Mendam , B. Uma , N.R. Rajagopalan , Channamsetti Sushma , Parveen Sharma , Nellore Manoj Kumar , G.R. Satyanarayana
This study aimed to develop an eco-friendly approach for the synthesis of iron oxide nanoparticles using an aqueous bark extract of Soymida febrifuga as a reducing and stabilizing agent and to evaluate their physicochemical and biological properties. The Phytosynthesized nanoparticles were characterized using UV–visible spectroscopy, XRD, FT-IR, SEM, and EDAX analyses. XRD confirmed the crystalline nature of the iron oxide nanoparticles with an average crystallite size of approximately 90 nm, while FT-IR analysis indicated the involvement of phenolic and hydroxyl functional groups in nanoparticle stabilization. SEM analysis revealed polyhedral morphology with uniform distribution, and EDAX confirmed the elemental composition of iron and oxygen. The synthesized nanoparticles exhibited significant antibacterial activity against Clavibacter michiganensis, Enterococcus faecium, Escherichia coli, and Pseudomonas aeruginosa, with the highest inhibition observed against P. aeruginosa at higher concentrations. In addition, the nanoparticles demonstrated concentration-dependent antioxidant activity in DPPH, Phosphomolybdenum, and hydrogen peroxide scavenging assays, outperforming the crude plant extract. These findings highlight the dual antibacterial and antioxidant potential of S. febrifuga-mediated iron oxide nanoparticles and support their relevance for future biomedical and environmental applications, warranting further mechanistic and biocompatibility investigations.
{"title":"Biogenic synthesis of iron oxide nanoparticles using Soymida febrifuga bark extract: characterization, antibacterial, and antioxidant evaluation","authors":"G. Vimala , Kishore Mendam , B. Uma , N.R. Rajagopalan , Channamsetti Sushma , Parveen Sharma , Nellore Manoj Kumar , G.R. Satyanarayana","doi":"10.1016/j.rechem.2026.103115","DOIUrl":"10.1016/j.rechem.2026.103115","url":null,"abstract":"<div><div>This study aimed to develop an eco-friendly approach for the synthesis of iron oxide nanoparticles using an aqueous bark extract of <em>Soymida febrifuga</em> as a reducing and stabilizing agent and to evaluate their physicochemical and biological properties. The Phytosynthesized nanoparticles were characterized using UV–visible spectroscopy, XRD, FT-IR, SEM, and EDAX analyses. XRD confirmed the crystalline nature of the iron oxide nanoparticles with an average crystallite size of approximately 90 nm, while FT-IR analysis indicated the involvement of phenolic and hydroxyl functional groups in nanoparticle stabilization. SEM analysis revealed polyhedral morphology with uniform distribution, and EDAX confirmed the elemental composition of iron and oxygen. The synthesized nanoparticles exhibited significant antibacterial activity against <em>Clavibacter michiganensis, Enterococcus faecium, Escherichia coli,</em> and <em>Pseudomonas aeruginosa</em>, with the highest inhibition observed against <em>P. aeruginosa</em> at higher concentrations. In addition, the nanoparticles demonstrated concentration-dependent antioxidant activity in DPPH, Phosphomolybdenum, and hydrogen peroxide scavenging assays, outperforming the crude plant extract. These findings highlight the dual antibacterial and antioxidant potential of <em>S. febrifuga</em>-mediated iron oxide nanoparticles and support their relevance for future biomedical and environmental applications, warranting further mechanistic and biocompatibility investigations.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103115"},"PeriodicalIF":4.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186174","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 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":"2026-04-01","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 : 2026-04-01Epub Date: 2026-02-01DOI: 10.1016/j.rechem.2026.103098
Xiaoxing Shen , Xiaomin Zhu , Lan Zhou , QingYan Zhu , Pu Gao , Fuyou Wang , Yuan Li , Min Peng , Yihai Chen , Bowen Lyu , Xinyuan Xu , Junsen Peng
Spandex fibres have characteristics such as high elongation and high recovery, and are widely used in sports and medical rehabilitation. However, spandex lacks the functional groups for binding with dyes and other anions. When its content is high, “grin-through” can appear, severely limiting its application. To address this issue, this study adopted a self-made spandex adsorbent (SX) and investigated the improvement in the adsorption properties of anionic Isolan dyes under its action. The structure of the adsorbent was studied by performing Fourier transform infrared (FTIR) spectroscopy, H1-nuclear magnetic resonance (H1-NMR), and mass spectrometry (MS). The mechanism of Spandex adsorption by Isolan Yellow NHF-S under the action of the adsorbent was assessed using chemical thermodynamics and chemical kinetics. The results showed that when the concentration of the adsorbent was 2%, the spandex dyeing depth (K/S value) and the adsorption capacity of Isolan dyes on the spandex increased significantly, which is closely related to the quaternary ammonium cation and long hydrophobic chain segment in the adsorbent structure according to FTIR spectroscopy, H1-NMR spectroscopy, and MS. The dyeing kinetics showed that under the action of the spandex adsorbent, the equilibrium adsorption capacity and dyeing rate constant increased, the half-dyeing time decreased, and the adsorption rate and adsorption percentage increased, the adsorption of dyes on the spandex followed pseudo-second-order kinetics, primarily involving chemical adsorption. According to the chemical thermodynamic analysis, the adsorption isotherm of Isolan Yellow NHF-S Spandex was basically consistent with the Langmuir+Freundlich binary adsorption model under the action of adsorbents. Compared with no adsorbent, the dyeing affinity, dyeing heat, and dyeing entropy of the spandex dyed with the Isolan dyestaff under the action of the adsorbent increased, which is significant to expand the range of applications for spandex and provide valuable insights into the use of anionic conductive materials for the preparation of highly elastic flexible sensors.
{"title":"Study on improving the anion adsorption performance of spandex by using an adsorbent","authors":"Xiaoxing Shen , Xiaomin Zhu , Lan Zhou , QingYan Zhu , Pu Gao , Fuyou Wang , Yuan Li , Min Peng , Yihai Chen , Bowen Lyu , Xinyuan Xu , Junsen Peng","doi":"10.1016/j.rechem.2026.103098","DOIUrl":"10.1016/j.rechem.2026.103098","url":null,"abstract":"<div><div>Spandex fibres have characteristics such as high elongation and high recovery, and are widely used in sports and medical rehabilitation. However, spandex lacks the functional groups for binding with dyes and other anions. When its content is high, “grin-through” can appear, severely limiting its application. To address this issue, this study adopted a self-made spandex adsorbent (SX) and investigated the improvement in the adsorption properties of anionic Isolan dyes under its action. The structure of the adsorbent was studied by performing Fourier transform infrared (FTIR) spectroscopy, H<sup>1</sup>-nuclear magnetic resonance (H<sup>1</sup>-NMR), and mass spectrometry (MS). The mechanism of Spandex adsorption by Isolan Yellow NHF-S under the action of the adsorbent was assessed using chemical thermodynamics and chemical kinetics. The results showed that when the concentration of the adsorbent was 2%, the spandex dyeing depth (K/S value) and the adsorption capacity of Isolan dyes on the spandex increased significantly, which is closely related to the quaternary ammonium cation and long hydrophobic chain segment in the adsorbent structure according to FTIR spectroscopy, H<sup>1</sup>-NMR spectroscopy, and MS. The dyeing kinetics showed that under the action of the spandex adsorbent, the equilibrium adsorption capacity and dyeing rate constant increased, the half-dyeing time decreased, and the adsorption rate and adsorption percentage increased, the adsorption of dyes on the spandex followed pseudo-second-order kinetics, primarily involving chemical adsorption. According to the chemical thermodynamic analysis, the adsorption isotherm of Isolan Yellow NHF-S Spandex was basically consistent with the Langmuir+Freundlich binary adsorption model under the action of adsorbents. Compared with no adsorbent, the dyeing affinity, dyeing heat, and dyeing entropy of the spandex dyed with the Isolan dyestaff under the action of the adsorbent increased, which is significant to expand the range of applications for spandex and provide valuable insights into the use of anionic conductive materials for the preparation of highly elastic flexible sensors.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103098"},"PeriodicalIF":4.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186518","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 : 2026-04-01Epub Date: 2026-02-01DOI: 10.1016/j.rechem.2026.103108
Hyeon-Ki Lee , Tae-Woong Park , Hyeong-Soo Kim , Hyeong-Joo Kim , Voltaire Anthony Jr Corsino
This study was conducted to quantitatively evaluate the performance and characteristic behavior of leakage detection sensors under controlled laboratory conditions, motivated by potential organic solvent leakage incidents in renewable energy and secondary battery applications. Three types of sensors—film-type, separate point-type, and integrated point-type—were tested using target substances including organic carbonate electrolytes such as dimethyl carbonate (DMC) and ethyl methyl carbonate (EMC), as well as sulfuric acid and sodium hydroxide. The evaluation focused on changes in capacitance and the reusability of each sensor. Unlike previous capacitance-based solvent detection studies that relied on laboratory-prepared samples or novel sensing materials, this work provides a systematic comparison of commercially available sensor architectures under realistic industrial carbonate-solvent leakage scenarios.
The integrated point-type sensor demonstrated reliable capacitance-based detection and formed a consistent capacitance range for each type of organic solvent. Specifically, DMC and EMC showed stable values around 83.0 pF and 80.5 pF, respectively, which reflects differences in their dielectric-related behavior and indicates potential applicability for qualitative material identification. Moreover, this sensor maintained performance within ±5% deviation after drying, thereby verifying excellent reusability.
In contrast, the film-type sensor could only detect changes in resistance and was not reusable. The separate point-type sensor did not provide quantitative measurements but proved feasible for repeated leakage alerts through buzzer alarms. However, the capacitance response rapidly saturated after initial wetting (k → 0), indicating that the method is inherently suitable for qualitative identification rather than quantitative leakage estimation.
These results indicate that the integrated point-type sensor is a promising option for qualitative detection of organic solvent leakage. By comparing the capacitance response ranges, repeatability, precision, and stability of each sensor type, this study provides foundational data for developing future alarm systems based on qualitative material identification and supporting the future development and validation of sensor-based leakage monitoring technologies.
{"title":"Comparative characteristic evaluation of commercial sensors for organic solvent leakage detection in renewable energy and secondary battery applications","authors":"Hyeon-Ki Lee , Tae-Woong Park , Hyeong-Soo Kim , Hyeong-Joo Kim , Voltaire Anthony Jr Corsino","doi":"10.1016/j.rechem.2026.103108","DOIUrl":"10.1016/j.rechem.2026.103108","url":null,"abstract":"<div><div>This study was conducted to quantitatively evaluate the performance and characteristic behavior of leakage detection sensors under controlled laboratory conditions, motivated by potential organic solvent leakage incidents in renewable energy and secondary battery applications. Three types of sensors—film-type, separate point-type, and integrated point-type—were tested using target substances including organic carbonate electrolytes such as dimethyl carbonate (DMC) and ethyl methyl carbonate (EMC), as well as sulfuric acid and sodium hydroxide. The evaluation focused on changes in capacitance and the reusability of each sensor. Unlike previous capacitance-based solvent detection studies that relied on laboratory-prepared samples or novel sensing materials, this work provides a systematic comparison of commercially available sensor architectures under realistic industrial carbonate-solvent leakage scenarios.</div><div>The integrated point-type sensor demonstrated reliable capacitance-based detection and formed a consistent capacitance range for each type of organic solvent. Specifically, DMC and EMC showed stable values around 83.0 pF and 80.5 pF, respectively, which reflects differences in their dielectric-related behavior and indicates potential applicability for qualitative material identification. Moreover, this sensor maintained performance within ±5% deviation after drying, thereby verifying excellent reusability.</div><div>In contrast, the film-type sensor could only detect changes in resistance and was not reusable. The separate point-type sensor did not provide quantitative measurements but proved feasible for repeated leakage alerts through buzzer alarms. However, the capacitance response rapidly saturated after initial wetting (<em>k</em> → 0), indicating that the method is inherently suitable for qualitative identification rather than quantitative leakage estimation.</div><div>These results indicate that the integrated point-type sensor is a promising option for qualitative detection of organic solvent leakage. By comparing the capacitance response ranges, repeatability, precision, and stability of each sensor type, this study provides foundational data for developing future alarm systems based on qualitative material identification and supporting the future development and validation of sensor-based leakage monitoring technologies.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103108"},"PeriodicalIF":4.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186525","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 : 2026-04-01Epub Date: 2026-02-03DOI: 10.1016/j.rechem.2026.103112
Ilamaran Chinnadurai , Vadivelan Ganesan , David Stephen Arputharaj , Kandasamy Saravanan , Lara Priyadharshini Sinnappan , Abdullah G. Al-Sehemi
Diuretics used to manage hypertension are often framed around the sodium-chloride cotransporter (NCC) due to Indapamide's renal depleting effects, yet NCC's role in electrolyte balance remains actively untargeted within clinical settings. This study integrated computational NCC modeling concepts like crystal structure prediction and docking simulations, creating molecular dynamics frameworks for the three novel Indapamide ester derivatives (Ind-1, Ind-2, Ind-3), to evaluate phosphorylated NCC docking criteria and establish binding control mechanisms. Ind-1 and Ind-3 demonstrated the strongest docking capabilities, displaying remarkable stability in complex formation with phosphate NCC that relied heavily on expansive hydrogen bonding alongside non-covalent interactions. Electronic structure analysis of HOMO-LUMO gaps alongside increased electronegativity further validated binding strength projections alongside ADME implications, which attributed favorable pharmacokinetics to Ind-1 and Ind-3 despite limited gastrointestinal absorption for Ind-3. These outcomes help NCC diuretic designers optimize therapeutic techniques and maneuver molecular architecture toward more potent but easier to control medications.
{"title":"Investigating the interaction of indapamide and its derivatives with phosphorylated human NCC: a multi-scale computational method","authors":"Ilamaran Chinnadurai , Vadivelan Ganesan , David Stephen Arputharaj , Kandasamy Saravanan , Lara Priyadharshini Sinnappan , Abdullah G. Al-Sehemi","doi":"10.1016/j.rechem.2026.103112","DOIUrl":"10.1016/j.rechem.2026.103112","url":null,"abstract":"<div><div>Diuretics used to manage hypertension are often framed around the sodium-chloride cotransporter (NCC) due to Indapamide's renal depleting effects, yet NCC's role in electrolyte balance remains actively untargeted within clinical settings. This study integrated computational NCC modeling concepts like crystal structure prediction and docking simulations, creating molecular dynamics frameworks for the three novel Indapamide ester derivatives (Ind-1, Ind-2, Ind-3), to evaluate phosphorylated NCC docking criteria and establish binding control mechanisms. Ind-1 and Ind-3 demonstrated the strongest docking capabilities, displaying remarkable stability in complex formation with phosphate NCC that relied heavily on expansive hydrogen bonding alongside non-covalent interactions. Electronic structure analysis of HOMO-LUMO gaps alongside increased electronegativity further validated binding strength projections alongside ADME implications, which attributed favorable pharmacokinetics to Ind-1 and Ind-3 despite limited gastrointestinal absorption for Ind-3. These outcomes help NCC diuretic designers optimize therapeutic techniques and maneuver molecular architecture toward more potent but easier to control medications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103112"},"PeriodicalIF":4.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186523","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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