Journal of the Iranian Chemical Society最新文献_第8页

High-sensitivity fluorescent probes for Fe(III) and tetracycline based on Co(II) coordination polymers 基于Co（II）配位聚合物的高灵敏度铁（III）和四环素荧光探针

IF 2.3 4区化学

Journal of the Iranian Chemical Society Pub Date : 2026-02-20 DOI: 10.1007/s13738-026-03383-4

Xuemei Yang, Juan Du

{"title":"High-sensitivity fluorescent probes for Fe(III) and tetracycline based on Co(II) coordination polymers","authors":"Xuemei Yang, Juan Du","doi":"10.1007/s13738-026-03383-4","DOIUrl":"10.1007/s13738-026-03383-4","url":null,"abstract":"<div><p>Based on the 3-(pyrazin-2-yl)-1 H-pyrazole-5-carboxylic acid (H₂L) ligand, two novel cobalt(II)-based coordination polymers, {[Co(L)(H₂O)]·H₂O}ₙ (CP1) and [Co₃(L)₂(H₂O)₄Cl₂]ₙ (CP2), were successfully synthesized via solvothermal methods. Single-crystal X-ray diffraction analysis revealed that CP1 features a two-dimensional layered structure extending into a three-dimensional supramolecular framework via interlayer hydrogen bonding, while CP2 adopts a one-dimensional chain motif that further assembles into a 3D network through hydrogen-bonding interactions. Fluorescence sensing studies demonstrated that CP1 exhibits excellent selectivity and sensitivity toward Fe³⁺ ions, with a Stern–Volmer constant (K<sub>SV</sub>) of 4.23 × 10⁴ M⁻¹ and a good linear response (R² = 0.9924), along with strong anti-interference ability and fluorescence reversibility. In contrast, CP2 functions as a highly effective fluorescent probe for tetracycline (TC), showing a notable quenching response and a K<sub>SV</sub> of 2.27 × 10⁴ M⁻¹ (R² = 0.9983), with minimal cross-reactivity to other antibiotics. Both materials exhibited excellent reusability across multiple sensing cycles, highlighting their potential as robust luminescent sensors for environmental and pharmaceutical residue detection.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147340736","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Correction: Eco-friendly synthesis of titanium dioxide nanoparticles: applications in adsorption of phenolic compounds and supporting theoretical calculations 修正：环保合成二氧化钛纳米颗粒：在吸附酚类化合物和支持理论计算中的应用

IF 2.3 4区化学

Journal of the Iranian Chemical Society Pub Date : 2026-02-20 DOI: 10.1007/s13738-026-03359-4

S. F. Alshahateet, M. Er-rajy, F. Zaaboul, S. A. Al-Trawneh, W. M. Al-Tawarh, S. Jodeh, M. Jghaoui, R. Sabbahi, K. Azzaoui, G. Hanbali, M. Beniken, B. Hammouti, L. Rhazi, M. M. Alanazi

引用次数: 0

Computational investigation of the structures and spectroscopic properties of curcumin and its metabolites 姜黄素及其代谢产物的结构和光谱性质的计算研究

IF 2.3 4区化学

Journal of the Iranian Chemical Society Pub Date : 2026-02-17 DOI: 10.1007/s13738-026-03373-6

Yingyi Liao, Yonghao Cai, Xiaoling Wang, Yueyue Weng, Deguan Yu

{"title":"Computational investigation of the structures and spectroscopic properties of curcumin and its metabolites","authors":"Yingyi Liao, Yonghao Cai, Xiaoling Wang, Yueyue Weng, Deguan Yu","doi":"10.1007/s13738-026-03373-6","DOIUrl":"10.1007/s13738-026-03373-6","url":null,"abstract":"<div><p>This study aims to understand the structure-property relationships of curcumin (CUR) and its metabolites at the molecular level, which is the foundation for effectively utilizing their medicinal value. To investigate their structure-property relationships, we employed a combination of spectroscopic techniques and quantum chemical calculations, along with computer software to predict the drug-likeness of the compounds. Statistical validation confirmed consistency between theoretical and experimental bond lengths/angles for CUR and tetrahydrocurcumin (THC). The metabolites of curcumin undergo double bond cleavage and carbonyl reduction, leading to high-frequency shifts in the infrared spectra of the phenolic hydroxyl groups on the benzene ring. Ultraviolet spectra displayed two strong peaks at 150–250 nm, with CUR, CUT, CUG, and CUS showing prominent 300–400 nm absorption from HOMO→LUMO transitions (>85% contribution). Activity analysis ranked CUS/CUT/CUG as highly reactive, contrasting with stable HHC/OHC. Pharmacokinetically, considering the balance between efficacy and safety, THC/HHC/OHC demonstrate superior relative parameters.These findings underscore how specific structural alterations—such as hydroxylation and conjugation—govern key electronic properties, chemical reactivity, and bioavailability, thereby offering crucial insights for the rational design of optimized curcumin-based therapeutics.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339882","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Selective analysis of thiamine content in dietary formulations using HPTLC 高效液相色谱法对饲料配方中硫胺素含量的选择性分析

IF 2.3 4区化学

Journal of the Iranian Chemical Society Pub Date : 2026-02-16 DOI: 10.1007/s13738-026-03344-x

Apurva Wasnik, Vaishnavi Chaudhari, Krishna R. Gupta, Milind J. Umekar

{"title":"Selective analysis of thiamine content in dietary formulations using HPTLC","authors":"Apurva Wasnik, Vaishnavi Chaudhari, Krishna R. Gupta, Milind J. Umekar","doi":"10.1007/s13738-026-03344-x","DOIUrl":"10.1007/s13738-026-03344-x","url":null,"abstract":"<div><p>Water-soluble vitamins in nutraceutical powder formulations are highly prone to degradation during processing and storage, yet Their stability is inadequately monitored by existing analytical methods. To address this critical gap, High-Performance Thin-Layer Chromatography (HPTLC) was employed as a novel, reliable technique to accurately track vitamin loss and enhance quality assurance in nutraceutical products. A High-Performance Thin Layer Chromatography technique was employed to evaluate and quantify Thiamine in both nutraceutical tablet and syrup formulations. Throughout the optimization stage of the procedure, TLC Silica gel 60 F254 plates were identified as a suitable stationary phase, while a uniform solution comprising Ethanol: Acetic acid: Chloroform: Liquor ammonia: Water (5.5:2.5:4.5:2:1 v/v/v/v/v) was utilised as mobile phase. The thiamine displayed a prominent peak at a wavelength of 254 nm, which was the specific wavelength at which the analysis was conducted. The method’s validation conformed to the standards set forth by the International Conference on Harmonisation (ICH). The correlation coefficient was ascertained to be 0.9957, with the percentage relative standard deviation (% RSD) fluctuating between 0.3014 and 0.8511%, thereby indicating satisfactory precision. The limits of detection and quantification were determined to be 8.82 µg and 29.41 µg per band, respectively. The proficient quantitative evaluation of thiamine across diverse nutraceutical formulations highlighted the effectiveness of the validated method for quality control, which also demonstrates greater environmental sustainability than alternative analytical approaches, as it necessitates minimal usage of solvents and reagents.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339353","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Peroxidase mimicking CdS/NiS immobilized reduced graphene oxide based nanozyme for the determination of hydrogen peroxide 模拟过氧化物酶CdS/NiS固定化还原氧化石墨烯纳米酶测定过氧化氢

IF 2.3 4区化学

Journal of the Iranian Chemical Society Pub Date : 2026-02-16 DOI: 10.1007/s13738-026-03360-x

Monica Singh, Mukul Das, Abhishek Srivastava, Navin Kumar Mogha

{"title":"Peroxidase mimicking CdS/NiS immobilized reduced graphene oxide based nanozyme for the determination of hydrogen peroxide","authors":"Monica Singh, Mukul Das, Abhishek Srivastava, Navin Kumar Mogha","doi":"10.1007/s13738-026-03360-x","DOIUrl":"10.1007/s13738-026-03360-x","url":null,"abstract":"<div><p>Hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) serves as an eco-friendly intermediate in environmental applications and is crucial in biochemical metabolism in humans. However, the overproduction and accumulation of excessive H<sub>2</sub>O<sub>2</sub> can be detrimental to the human body, leading to significant cellular damage. Consequently, the CdS/NiS immobilized reduced graphene oxide (CdS/NiS/rGO) nanozyme was synthesized to facilitate the oxidation of 3, 3, 5, 5-tetramethylbenzidine (TMB) into a blue-colored product (TMBox) in the presence of H<sub>2</sub>O<sub>2</sub>. From the experimental findings, an effective and economical colorimetric approach for the detection of H<sub>2</sub>O<sub>2</sub> has been developed. This method demonstrated a sensitive response to H<sub>2</sub>O<sub>2</sub> concentrations ranging from 0.1 to 100 mM with linear range from 0.1 to 10 mM, exhibiting good recovery (95.33-103.33%) in real sample analysis, with lowest limit of H<sub>2</sub>O<sub>2</sub> detected at 0.1 mM. CdS/NiS/rGO nanozyme is found reusable up to four cycles without significantly diminishing the activity, shows good storage stability till three weeks, and selective to H<sub>2</sub>O<sub>2</sub>. This study offers a practical method for environmental monitoring, biosensing, and additional applications.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Amide/polyol deep eutectic solvents as green promoters for Suzuki coupling reactions 酰胺/多元醇深共晶溶剂作为Suzuki偶联反应的绿色促进剂

IF 2.3 4区化学

Journal of the Iranian Chemical Society Pub Date : 2026-02-16 DOI: 10.1007/s13738-026-03365-6

Zihan Guo, Qinglei Yan, Lei Shi, Xiaojie Zhang, Shiwen Xing, Huanxin Wang, Wei Zhang, Libo Zhong, Baoyou Liu, Yonghuan Bian, Limin Wang, Gang Yue

{"title":"Amide/polyol deep eutectic solvents as green promoters for Suzuki coupling reactions","authors":"Zihan Guo, Qinglei Yan, Lei Shi, Xiaojie Zhang, Shiwen Xing, Huanxin Wang, Wei Zhang, Libo Zhong, Baoyou Liu, Yonghuan Bian, Limin Wang, Gang Yue","doi":"10.1007/s13738-026-03365-6","DOIUrl":"10.1007/s13738-026-03365-6","url":null,"abstract":"<div>\u0000 \u0000 <p>A strategy for enhancing organic chemical reactions was investigated using deep eutectic solvents (DESs). A DES system comprising caprolactam and sorbitol in a 3:1 molar ratio was developed and successfully applied to Suzuki coupling reactions. Under optimized conditions (100 °C, 25 min reaction time, 0.14 g/mol PdP<sub>4</sub> catalyst loading), the coupling of 12 bromoarenes with 7 phenylboronic acids was achieved, yielding products with > 71% conversion in all cases. Notably, the DES-catalyst system demonstrated the excellent recyclability, maintaining > 91% yield over five consecutive cycles. Through quantum chemical calculations, the hydrogen-bonding network within the DES and its coordination mechanism with PdCl₂ were elucidated. Comparative analysis revealed a 9.6-fold acceleration in reaction rate and an 80% reduction in catalyst consumption compared to the conventional methods. These findings established a green and efficient synthetic methodology for Suzuki coupling reactions, demonstrating significant potential for industrial-scale applications.</p>\u0000 </div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An optical nose based on a single metal−organic framework for discrimination of amines and quantitation of hydrazine 基于单一金属-有机骨架的光鼻用于胺的鉴别和联氨的定量

IF 2.3 4区化学

Journal of the Iranian Chemical Society Pub Date : 2026-02-16 DOI: 10.1007/s13738-026-03355-8

Somayeh Karimi, Sara Mostafapour, Mohammad Saraji, Akbar Malekpour, Bahram Hemmateenejad

{"title":"An optical nose based on a single metal−organic framework for discrimination of amines and quantitation of hydrazine","authors":"Somayeh Karimi, Sara Mostafapour, Mohammad Saraji, Akbar Malekpour, Bahram Hemmateenejad","doi":"10.1007/s13738-026-03355-8","DOIUrl":"10.1007/s13738-026-03355-8","url":null,"abstract":"<div>\u0000 \u0000 <p>Hydrazine, a volatile organic compound (VOC) widely used in various industries, has been found to have irreparable and severe effects on the human body. Therefore, identification and detection of hydrazine as one of the human carcinogens effect is an important topic. Herein, we prepared a simple, sensitive, low-cost and repeatable paper sensor based on metal organic framework (MOF). Copper (II) benzene-1,3,5- tricarboxylate (Cu-BTC) due to having high density of copper (II) ions and have the ability to coordinate with small molecules, is immobilized directly on conventional A4 paper through immersion in a suitable solvent. Scanning electron microscopy (SEM) was used to characterize paper sensor. The result showed Cu-BTC sensor has great affinity to hydrazine than the other VOCs groups such as alcohols, aldehydes and ketones. Parameters such as pH, time and temperature are optimized, because these parameters impact sensor performance. The proposed method could significantly classify different amine species with high accuracy (error rate = 0.00) in a simple and fast method. The calibration curve showed good linearity range from 20 to 1000 mg L<sup>− 1</sup> with limit of detection 7.2 ± 0.2 mg L<sup>− 1</sup> for hydrazine. Finally, it was successfully applied to the determination of hydrazine in municipal wastewater.</p>\u0000 </div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Zinc-based aminoethyl-piperazine (AEP) hybrid complex: X-ray diffraction, spectroscopic studies, density functional theory (DFT) calculations, and in silico molecular docking 锌基氨基乙基哌嗪（AEP）杂化配合物：x射线衍射、光谱研究、密度泛函理论（DFT）计算和硅分子对接

IF 2.3 4区化学

Journal of the Iranian Chemical Society Pub Date : 2026-02-16 DOI: 10.1007/s13738-026-03357-6

Wijdene Nbili, Axel Klein, Hitler Louis, Emmanuel Samuel, Werner Kamisky, Chérif Ben Nasr, Kamel Kaabi

{"title":"Zinc-based aminoethyl-piperazine (AEP) hybrid complex: X-ray diffraction, spectroscopic studies, density functional theory (DFT) calculations, and in silico molecular docking","authors":"Wijdene Nbili, Axel Klein, Hitler Louis, Emmanuel Samuel, Werner Kamisky, Chérif Ben Nasr, Kamel Kaabi","doi":"10.1007/s13738-026-03357-6","DOIUrl":"10.1007/s13738-026-03357-6","url":null,"abstract":"<div>\u0000 \u0000 <p>The organic-inorganic hybrid material [ZnCl<sub>2</sub>(HAEP)]<sub>2</sub>[ZnCl<sub>4</sub>] (AEP = 1-piperazineethanamine) was synthesized by reacting ZnCl<sub>2</sub> with <i>N</i>-aminoethyl-piperazine in an EtOH/HCl solution. Single-crystal X-ray diffraction confirmed its salt-like structure, featuring two distinct Zn(II) complexes with tetrahedral coordination geometries. Hirshfeld surface analysis revealed intermolecular hydrogen bonds and short contacts, stabilizing the crystal packing. Density functional theory (DFT) calculations provided insights into the electronic structure, reactivity, and stability of the compound, showing excellent agreement with experimental data. Spectroscopic studies, including FT-IR and UV-vis, further characterized the material, assigning vibrational modes and charge-transfer transitions. Molecular docking studies evaluated the compound’s potential as an inhibitor against microbial targets: <i>Aspergillus fumigatus</i> (N-myristoyl transferase, PDB: 4QBJ), <i>Mycobacterium tuberculosis</i> (polyketide synthase 13-thioesterase, PDB: 7VJT), and human coronavirus (spike glycoprotein, PDB: 6OHW). While the binding affinities confirmed by the Rerank scores − 90.0227 kcal/mol (7VJT) and − 58.7396 kcal/mol (6OHW) were outstanding in inhibiting the target proteins with significant conventional hydrogen interactions, suggesting its potential for further optimization as a therapeutic exploration. This work highlights the structural and electronic properties of [ZnCl<sub>2</sub>(HAEP)]<sub>2</sub>[ZnCl<sub>4</sub>] and its promise as a multifunctional hybrid material for biomedical applications.</p>\u0000 </div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

DFT analysis of norepinephrine interactions with O₂, PF₃, H₂S, CO₂, C₂H₄, and H₂O 去甲肾上腺素与O₂、PF₃、H₂S、CO₂、C₂H₄和H₂O相互作用的DFT分析

IF 2.3 4区化学

Journal of the Iranian Chemical Society Pub Date : 2026-02-13 DOI: 10.1007/s13738-025-03325-6

Mozhgan Sepahvandian, Fatemeh Sepahvandian

{"title":"DFT analysis of norepinephrine interactions with O₂, PF₃, H₂S, CO₂, C₂H₄, and H₂O","authors":"Mozhgan Sepahvandian, Fatemeh Sepahvandian","doi":"10.1007/s13738-025-03325-6","DOIUrl":"10.1007/s13738-025-03325-6","url":null,"abstract":"<div><p>A computational study investigating the interaction between norepinephrine (NE) and various atmospheric gases (O<sub>2</sub>, PF<sub>3</sub>, H<sub>2</sub>S, CO<sub>2</sub>, C<sub>2</sub>H<sub>4</sub>, and H<sub>2</sub>O) was conducted using M06-2X density functional theory with the 6–311 + + G(d,p) basis set. The research highlighted a significant interaction with water, evidenced by a substantial stabilization energy of -8.93 kcal/mol for the NE-H<sub>2</sub>O(B) compound. Although oxygen exhibited the highest stabilization energy among the gases at -8.29 kcal/mol, natural bond orbital (NBO) analysis underscored the critical roles of interactions between NE and oxygen, as well as within the NE-H<sub>2</sub>O complex, in shaping overall interaction energies. Furthermore, Atoms in Molecules (AIM) calculations confirmed the presence of hydrogen-bonding interactions within the complexes examined. UV–Vis spectral analysis identified the NE-H<sub>2</sub>O complex, in both gas and aqueous phases, across two distinct structures, as possessing the longest absorption wavelength, ranging from 185 to 188 nm. Electron localization function (ELF) electron density maps corroborated the interactions between the NE-H<sub>2</sub>O and NE-O<sub>2</sub> compounds. These findings offer crucial insights into the non-covalent interactions between norepinephrine and prevalent atmospheric gases, thereby emphasizing the potential influence of environmental elements on the behavior and function of neurotransmitters.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 2","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147338811","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design, synthesis, and evaluation of novel quinazoline-4-one derivatives as potential EGFR-targeting anticancer agents: integrated computational and biological insights 新型喹唑啉-4-酮衍生物作为潜在的egfr靶向抗癌药物的设计、合成和评价：综合计算和生物学见解

IF 2.3 4区化学

Journal of the Iranian Chemical Society Pub Date : 2026-02-13 DOI: 10.1007/s13738-025-03318-5

Maryam Moghtader Mansouri, Elaheh Ataollahi, Soghra Khabnadideh, Keyvan Heidarneghad, Maryam Sedigh, Alireza Poustforoosh, Mina Emami, Leila Emami, Zahra Rezaei

{"title":"Design, synthesis, and evaluation of novel quinazoline-4-one derivatives as potential EGFR-targeting anticancer agents: integrated computational and biological insights","authors":"Maryam Moghtader Mansouri, Elaheh Ataollahi, Soghra Khabnadideh, Keyvan Heidarneghad, Maryam Sedigh, Alireza Poustforoosh, Mina Emami, Leila Emami, Zahra Rezaei","doi":"10.1007/s13738-025-03318-5","DOIUrl":"10.1007/s13738-025-03318-5","url":null,"abstract":"<div><p>In this study, molecular hybridization strategy was applied to design, synthesize a new series of quinazoline-4-one derivatives (<b>E1</b>–<b>E8</b>) as potential EGFR-targeting anticancer agents. The synthetic approach involved nucleophilic substitution reactions yielding high-purity compounds, characterized using FT-IR, <sup>1</sup>H-NMR, and <sup>13</sup>C-NMR spectroscopy. In vitro cytotoxicity assays against MCF-7 and SW480 cell lines revealed compound <b>E8</b> as the most active derivative, exhibiting moderate antiproliferative activity (IC<sub>50</sub> = 53.65 µM and 42.55 µM, respectively), highlighting the significance of 3-chlorobenzyl substitution on phenyl ring. Molecular docking studies confirmed strong interactions with key EGFR residues, including Lys721 and Phe699, while DFT calculations provided insights into electronic properties and stability profiles. Pharmacokinetic and toxicity analyses suggested favorable absorption and membrane permeability, albeit with some concerns regarding mutagenicity and HERG channel inhibition. Overall, these findings suggest that the newly synthesized quinazoline derivatives, particularly <b>E8</b>, represent promising scaffolds for further development as potentially EGFR-targeted anticancer agents, though additional studies on non-cancerous cells are needed to evaluate selectivity and safety.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 2","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147338789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0