Journal of the Iranian Chemical Society最新文献

{"title":"Bioremediation of polycyclic aromatic hydrocarbons by Acinetobacter: recent progress, challenges and future directions","authors":"Amar Jyoti Bhaskar,&nbsp;Sana Ansari,&nbsp;Malkhey Verma","doi":"10.1007/s13738-026-03553-4","DOIUrl":"10.1007/s13738-026-03553-4","url":null,"abstract":"<div><p>Pollution with polycyclic aromatic hydrocarbons (PAH) has increased due to high demand of petroleum in transportation and industrialization activities. PAHs are present in the environment naturally and as a consequence of human activities, causing toxic effects on living organisms. Accordingly, this review summarizes the biodegradation of PAHs by the genus <i>Acinetobacter</i>. Members of this genus are prevalent at PAH contaminated sites and produce biosurfactants that enhance pollutant bioavailability and degradation. This review highlights the occurrence and toxicity of PAHs and critically evaluates recent advances in <i>Acinetobacter</i>-mediated bioremediation, with emphasis on degradation pathways, catabolic genes and enzymes, factors influencing biodegradation, microbial interactions, metabolic engineering, and bioaugmentation strategies. The environmental fate and toxicological significance of PAH transformation products are comprehensively discussed. The review further highlights molecular docking and active-site analyses as complementary tools for understanding enzyme-substrate interactions and guiding future enzyme engineering efforts. Additionally, microbial immobilization and biochar-assisted systems are also evaluated for enhancing microbial stability and degradation efficiency. Although <i>Acinetobacter</i> species offer cost-effective environmental restoration, further advances in metabolic engineering, toxicity assessment, and field-scale validation are required. By identifying current knowledge gaps, future directions for the safe and effective deployment of <i>Acinetobacter</i> spp. in PAH-contaminated environments are proposed.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614756","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Immobilized TiO2/PVDF photocatalysts: comparative characterization, photocatalytic efficiency and recyclability of Cu-modified and undoped films","authors":"Hazlini Mohmad Ameran,&nbsp;Abdul Halim Abdullah,&nbsp;Ernee Noryana Muhamad,&nbsp;Tan Yen Ping,&nbsp;Terushisa Ohno,&nbsp;Yoshita Ando,&nbsp;Alvin Lim Teik Zheng,&nbsp;Arifah Abdul Kadir,&nbsp;Faez Firdaus Jesse Abdullah","doi":"10.1007/s13738-026-03541-8","DOIUrl":"10.1007/s13738-026-03541-8","url":null,"abstract":"<div><p>Tetracycline (TC) is an antibiotic that is widely used in both human and veterinary medicine. As it is commonly prescribed, large amounts accumulate in our water supplies and, due to its persistence and poor biodegradability, it becomes a serious issue, potentially risking the ecosystem and public health. In this study, pure titanium dioxide (TiO₂) and copper-modified TiO₂ were employed and immobilized on polyvinylidene fluoride (PVDF) films using the phase-inversion technique. The goal was to observe how well these films degrade TC under visible light. The prepared films were characterized using X-ray diffraction (XRD) methods, Field-Emission Scanning electron microscopy (FESEM), X-ray photoelectron spectroscopy (XPS), UV diffuse reflectance spectroscopy (DRS), and water contact angle (WCA).The undoped TiO₂/PVDF film (PTi-6) with 6 wt.% of photocatalyst loading demonstrated small but significant degradation of TC at 24.76% by comparison to Cu-modified TiO₂/PVDF (PTCuR), which successfully degraded 85.62% under visible light irradiation. The Incorporation of Cu into the TiO₂ lattice significantly improved photocatalytic performance by reducing the band gap from 3.4 eV to 2.95 eV and suppressing electron–hole recombination, as confirmed by UV–vis DRS and photoluminescence analyses. In addition, the hydrophilicity of PTCuR was better than that of PTi-6 from 79.01° to 70.97°. The optimal pH for TC degradation was 5.8, and the optimal initial concentration was 5 ppm using the PTCuR film under visible light. As the number of films increased from 1 to 4, the degradation effectiveness of TC also increased. The PTCuR film achieved superior TC degradation efficiency under visible light and substantial mineralization, as evidenced by a reduction in Chemical Oxygen Demand (COD) from 286.67 mg/L to 40 mg/L. The degradation performance was maintained for both film photocatalysts up to five cycles.</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 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A new spectrophotometric method for determination and preconcentration of ampicillin as its gold complex coupled with a vortex assisted dispersive liquid–liquid microextraction technique","authors":"Asadollah Beiraghi,&nbsp;Somayeh Asemipour","doi":"10.1007/s13738-026-03567-y","DOIUrl":"10.1007/s13738-026-03567-y","url":null,"abstract":"<div><p>In this study, a new sensitive spectrophotometric method for the trace level determination of ampicillin (AMP) based on its first-time complex formation with gold ions is developed. In this part, experimental conditions for determining ampicillin, including the influences of pH, ampicillin concentration, and time, were evaluated and optimized. Under the optimum conditions, the molar absorptivity of the complex is 0.71<span>(:times:{10}^{4}:)</span>L mol^-1 cm^-1 at 280 nm, and the complex formation constant (log K_f) was evaluated as 6.75 ± 0.03. Calibration graph was linear in the range of 7–35 µg ml^-1 with a detection limit of 2 µg ml^-1. In the following, an analytical method based on the vortex-assisted dispersive liquid-liquid microextraction (VA DLLME) technique combined with the above UV-Vis spectrophotometric method was applied for preconcentration and determination of ampicillin at µg ml^-1 levels in various milk samples. Several essential factors affecting extraction efficiency were investigated and optimized. Under the optimal conditions, in the range of 0.7–17 µg ml^-1, the calibration curve was linear and the limit of detection as well as limit of quantification was found to be 0.39 µg ml^-1 and 1.31 µg ml^-1, respectively. The RSD and preconcentration factor (PF) were 4.2% and 20.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design of novel derivatives of 1,3,4-thiadiazole against the α-amylase enzyme using 3D-QSAR, ADMET evaluation, docking analysis, molecular dynamic simulations and MM-PBSA approaches","authors":"Lhoucine Naanaai,&nbsp;Ikram Hanout,&nbsp;Md. Al-Amin,&nbsp;Fouad Khalil,&nbsp;Abdellatif Lamhamdi","doi":"10.1007/s13738-026-03569-w","DOIUrl":"10.1007/s13738-026-03569-w","url":null,"abstract":"<div><p>The inhibition of α-amylase is a critical therapeutic target for managing postprandial hyperglycemia in type 2 diabetes. In this study, an integrated computational strategy combining 3D-QSAR modeling, ADMET profiling, molecular docking, and molecular dynamics simulations was deployed to identify novel, potent α-amylase inhibitors derived from a 1,3,4-thiadiazole scaffold. The optimal 3D-QSAR model demonstrated robust correlation and predictive performance, revealing that electrostatic and hydrophobic fields are the primary determinants of the biological activity of these molecules. Leveraging these structural insights, two new derivatives (PR1 and PR2) were designed, exhibiting predicted enhanced inhibitory activities and favorable pharmacokinetic and toxicological profiles. Molecular docking confirmed that both compounds fit precisely within the active site of the 1B2Y protein with acceptable affinities. Furthermore, molecular dynamics simulations results showed that PR1-receptor complex exhibits exceptional structural stability and superior binding profile compared to the most commonly used drug, acarbose. These findings suggest that PR1 and PR2 are promising candidates for advanced antidiabetic drug development.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Magnetized silica-doped graphene aerogel as an efficient adsorbent for magnetic dispersive solid-phase extraction of phenolic compounds and aniline from aqueous media","authors":"Amir Reza Babaee,&nbsp;Abdulrahman Bahrami,&nbsp;Abbas Farmany,&nbsp;Farshid Ghorbani Shahna","doi":"10.1007/s13738-026-03559-y","DOIUrl":"10.1007/s13738-026-03559-y","url":null,"abstract":"<div><p>In this study, a novel magnetic silica-doped graphene aerogel (MSGA) was synthesized as an effective adsorbent for magnetic dispersive solid-phase extraction (M-dSPE) of phenolic compounds and aniline from aqueous media prior to GC-FID analysis. The MSGA combines the surface adsorption capability of graphene with analyte entrapment within a mesoporous silica structure and was characterized using EDX, SEM, XRD, and FTIR. The method was optimized for the extraction of phenol, 4-chlorophenol, o-cresol, and aniline. The results indicated that chloroform was the most effective desorption solvent. The optimal desorption volumes were 56 µL for phenol, 233 µL for 4-chlorophenol, 130 µL for o-cresol, and 140 µL for aniline. The optimal sample volume and adsorbent mass were determined to be 2.6–3.4 mL and 31–36 mg, respectively. Limits of detection ranged from 0.65 to 1.04 ng mL^-1, while limits of quantification ranged from 1.98 to 3.15 ng mL^-1. The relative standard deviations (RSD) were between 2.0% and 7.7%, and extraction efficiencies exceeded 86.1% in urine matrix. The MSGA adsorbent demonstrated good reusability, maintaining &gt; 86.1% recovery after five consecutive cycles. The porous structure and magnetic properties of MSGA enhance the accuracy, speed, and operational simplicity of the extraction process. Although the adsorbent synthesis involves strong acids and organic solvents, the method significantly reduces solvent consumption during the extraction phase (only 200 µL chloroform per sample) compared to conventional liquid-liquid extraction. The MSGA-based M-dSPE method offers a practical balance of sensitivity, efficiency, and simplicity for monitoring phenolic compounds and aniline in complex matrices such as urine and wastewater.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Attention based multi-scale fusion graphical framework for molecular docking of quinoline carboxamide analogues","authors":"P. Shunmugaraj,&nbsp;T. F. Abbs Fen Reji","doi":"10.1007/s13738-026-03550-7","DOIUrl":"10.1007/s13738-026-03550-7","url":null,"abstract":"<div><p>Molecular docking techniques utilizing computational methods play an important role nowadays in predicting drug-target interactions to minimize the time and expenses of the process. Quinoline carboxamide analogs has great interest due to their remarkable pharmacological and binding properties. Unfortunately, current molecular docking and machine learning approaches lack efficiency in modeling multi-scale molecular interactions and assigning the proper weight to crucial molecular features; therefore, making the predictions less accurate and reliable. This research aims at proposing a novel graph convolutional network model called the Attention-based Multi-Scale Fusion Graph Convolutional Network (MSFGCN) for predicting molecular docking of quinoline carboxamide analogs. This framework combines multi-scale graph convolution, node weighting using attention mechanism, adjacency reconstruction, scaffold-based split for data, and Principal Component Analysis (PCA) to improve molecular representation and model generalization. The results from experimentation indicate that the proposed MSFGCN performed better than Graph Attention Network (GAT), Random Forest, and Extreme Gradient Boosting (XGBoost), with AUC scores of 0.9920 on the training set and 0.9612 on the test set, respectively. Principal Component Analysis results show a similar chemical space distribution in the training set and test set. Docking study found that compound 2a showed highest binding affinity (-7.3 kcal/mol). Furthermore, molecular dynamics analysis has shown improved structural stability due to decreased fluctuation, decreased solvent accessible surface area, and radius of gyration. The results show that the presented MSFGCN model is very accurate and can be used reliably for ligand docking prediction and proves useful in future for rapid drug discovery and computational drug design.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Iron based nanoparticles unlock solvent-free synthesis of pyrrole derivatives","authors":"Shubham Sharma,&nbsp;Swati Rani,&nbsp;Islom Kadirov,&nbsp;Man Vir Singh,&nbsp;Divya Avasthi,&nbsp;Archana Dhyani,&nbsp;Aaysha Pandey","doi":"10.1007/s13738-026-03551-6","DOIUrl":"10.1007/s13738-026-03551-6","url":null,"abstract":"<div><p>Pyrrole scaffolds have an irreplaceable place in the category of organic heterocycles owing to their versatile profile. The development of pyrrole derivatives is highly demanding for the current scenario. In this context, green synthesis has attracted much more attention; however, it is challenging for the selection of green reaction conditions. For this purpose, Fe based NPs fulfil the green synthesis requirements under solvent-free reaction conditions. A solvent-free environment avoids the use of toxic organic solvents. The previous literature has witnessed the role of Fe based NPs-catalyzed solvent-free green synthesis of pyrrole analogues. This green methodology has notable advantages, such as high product yields, substrate scope compatibility, and short reaction times. The current review strongly focuses on the role of Fe based NPs towards the development of pyrrole derivatives under solvent-free conditions.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><img></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614213","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of the structural and dynamic behavior of an ionic liquid via molecular dynamics simulations: effect of surface type","authors":"J. Maryam Hamzeh,&nbsp;Masumeh Foroutan","doi":"10.1007/s13738-026-03566-z","DOIUrl":"10.1007/s13738-026-03566-z","url":null,"abstract":"<div><p>Molecular dynamics (MD) simulations have been performed to assess the impact of surface type on the wettability behavior of the 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF₆]) ionic liquid (IL). Two surfaces employed were graphene and Au(100), allowing a comparison of the behavior of a droplet on these substrates. The results demonstrate that the structural and dynamical behavior of the IL droplet is significantly influenced by substrate type. A series of physical quantities was analyzed, including contact angle, contour maps, density profiles, and center-of-mass trajectories. All measured properties are affected by the nature of the substrate. For instance, the contact angle of the IL droplet on graphene generally exhibits higher values than that on Au(100). In addition, the mobility of the IL droplet strongly depends on the substrate. The IL mobility is lower on Au(100), which is attributed to the attractive interactions between the IL cations and anions and the surface. Collectively, ion arrangement, droplet spreading behavior, contact angle, and droplet mobility are governed by substrate type. Moreover, comparison with water droplets on both substrates highlights that the wetting behavior also depends on the nature of the fluid.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A simple and facile regioselective aliphatic fluorination of acetophenone derivatives","authors":"Chandra Prakash,&nbsp;Ram Singh","doi":"10.1007/s13738-026-03552-5","DOIUrl":"10.1007/s13738-026-03552-5","url":null,"abstract":"<div><p>α-Fluorocarbonyl compounds bearing a fluorine atom at the α-position relative to the carbonyl group have several important applications in medicinal, agrochemical, and biological chemistry. Herein, we report a simple and regioselective one-pot protocol for the side-chain α-fluorination of acetophenone derivatives. Utilizing a Fe(NO₃)₃∙9H₂O/KBr and TBAF (1 M solution in THF) reagent mixture, the reaction delivers the corresponding α-fluorinated ketones in moderate to good yields (35–72%). Mechanistic studies suggest the reaction proceeds through in-situ generated α-bromocarbonyl intermediates, which undergo subsequent nucleophilic substitution to give the target α-fluorocarbonyl products.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613592","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical insight into thiophene-based architecture for next-generation organic solar cells","authors":"Zeeshan Zubair,&nbsp; Akash,&nbsp;Nimra Sultan,&nbsp;Muhammad Ramzan Saeed Ashraf Janjua","doi":"10.1007/s13738-026-03507-w","DOIUrl":"10.1007/s13738-026-03507-w","url":null,"abstract":"<div><p>Organic solar cells (OSCs) are the future of traditional photovoltaics in that they are lightweight, flexible and can be fabricated at a very low cost, but the challenge is to enhance their efficiency. This research will focus on improving the optoelectronic behavior of thiophene-based OSC materials by adjusting terminal acceptor groups in a donor-acceptor (D-A) system. The calculations were carried out on a reference molecule (<b>R</b>) and seven designed derivatives (<b>DA1-DA7</b>) using the WB97XD functional on a 6-31G(d, p) basis set in chloroform (IEFPCM model). Important properties, such as frontier molecular orbitals (FMOs), bandgap energies, natural bond orbital (NBO) parameters, absorption spectra, transition density matrices (TDMs), dipole moments and open-circuit voltage (V_OC) were systematically assessed. The results demonstrate that the designed molecules exhibit improved optoelectronic properties compared to the reference. DA4 exhibited the lowest bandgap (3.0069 eV), suggesting enhanced charge-transfer characteristics, while DA6 and DA7 showed comparatively greater stability. Optical analysis revealed strong absorption in the visible to near-infrared region, with DA6 displaying the highest absorption maximum (<span>(:{lambda:}_{text{m}text{a}text{x}})</span>) at 863 nm. The calculated V_OC values were comparatively high due to the frontier molecular orbital energy differences obtained from theoretical calculations under idealized conditions. TDM and natural bond orbital (NBO) analyses further supported efficient intramolecular charge transfer within the designed systems. Overall, the incorporation of strong electron-withdrawing acceptor groups significantly influenced the optoelectronic properties of the studied molecules. These findings provide useful theoretical insights for the future design of thiophene-based materials for organic solar cell applications.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><img></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613867","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}