Journal of the Iranian Chemical Society最新文献

{"title":"A novel robust principal component analysis-multivariate adaptive regression splines approach for BOD, COD, and NH3-N determination in wastewater","authors":"Sanaa Rijab,&nbsp;Mohammadreza Khanmohammadi Khorrami,&nbsp;Mahsa Mohammadi","doi":"10.1007/s13738-024-03170-z","DOIUrl":"10.1007/s13738-024-03170-z","url":null,"abstract":"<div><p>One of the biggest environmental contaminants is wastewater, which can impede global sustainable development. Visible-near infrared spectroscopy can be used to enhance the management, efficiency, and wise use of water resources. However, noise information and the large dimensionality of spectral data frequently limit how accurate spectral models are for water quality metrics. The rPCA-MARS model will use visible-near infrared spectral data as a novel analytical technique for estimating the contents of biological oxygen demand, chemical oxygen demand, and NH₃-N in WW. The MARS model will be built once the spectral data have been subjected to the rPCA algorithm to get principal component scores. The MARS model utilizes six PC scores as its input variables. The piecewise-linear and cubic MARS model will be used to build a mathematical correlation between the COD, BOD, and NH₃-N content for each component (Y) and the data matrix (X). The rPCA-MARS model is calibrated using a set of 42 samples. An independent test set of 16 samples is then used to evaluate its performance. We will employ the duplex algorithm to select calibration and prediction sets from the data matrix. Prior to running the rPCA-MARS model on the spectral data, we will employ moving average smoothing and SNV transformation for data processing. Coefficient of determination (R²), adjusted R-squared (R²_adj), R² estimated by generalized cross-validation (R²GCV), and mean square error (MSE) were used to assess the effectiveness of the rPCA-MARS model. Both piecewise-linear and piecewise-cubic rPCA-MARS models demonstrated excellent performance for BOD, COD, and NH₃-N determination on the calibration and test sets. High R² values (&gt; 0.93) in both datasets indicate a strong correlation between predicted and observed values. Additionally, the high adjusted R² (0.93) suggests that the model effectively avoids overfitting. Furthermore, the relatively high R²GCV (0.90) confirms both the model’s accuracy and generalizability.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 3","pages":"575 - 587"},"PeriodicalIF":2.2,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581112","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":"Synthesis, characterization, antibacterial properties and in silico molecular docking of binuclear copper(II) complexes with planar aromatic derivatives of aroyl hydrazine ligands","authors":"Ran Bahadur Yadav,&nbsp;Neelima Kulkarni,&nbsp;Arvnabh Mishra,&nbsp;Anjali B. Thakkar,&nbsp;Payal Sargara,&nbsp;Sampark Thakkar","doi":"10.1007/s13738-025-03176-1","DOIUrl":"10.1007/s13738-025-03176-1","url":null,"abstract":"<div><p>Two binucleating ligands were prepared through the modification of aroyl hydrazines and used in the synthesis of novel ternary dicopper(II) complexes (1a–1d and 2a–2c), possessing the general formula [Cu₂(A)L(CH₃COO)_n]. The primary ligands, referred to as L, encompass N-Benzoyl-N′-[1-(5-acetyl-2,4-dihydroxy-phenyl)-ethylidene]-hydrazine (L1), N-phenylacetyl-N′-[1-(5-acetyl-2,4-dihydroxy-phenyl)-ethylidene]-hydrazine (L2) and secondary ligand A, including 2,2′-bipyridine (a) or 1,10-phenanthroline (b) or 2-hydroxybenzoic acid (c) or 5-bromo-2-hydroxybenzoic acid (d), yielding the respective complexes. Comprehensive characterization of the complexes involved elemental analysis as well as various spectroscopic techniques. Among the complexes, 1d exhibited weak antiferromagnetic coupling, while the other complexes displayed ferromagnetic coupling. Evaluation of in vitro antibacterial activity against gram-positive strains such as <i>S. aureus</i> and <i>B. megaterium</i>, as well as gram-negative strains including <i>S. typhi</i>, <i>S. marsescens</i>, and <i>P. vulgaris</i>, revealed the notable impact of metal ions. Remarkably, the complexes enhanced good antibacterial efficacy against gram-positive strains compared to that of ligands. Furthermore, an assessment of the in vitro anti-proliferative properties of both the ligands and complexes was also undertaken. Again an enhanced activity was observed with complexes over the ligands. Molecular docking accentuated the substantial binding affinities of specific complexes (1a, 1b, 1d, 2b) toward the cyclooxygenase-2 inhibitor (3LN1) receptor. These in silico findings further validate the potential of the identified complexes (1a, 1b, 1d, 2b) as promising COX-2 inhibitors.</p><h3>Graphical abstract</h3>\u0000<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":"22 3","pages":"641 - 655"},"PeriodicalIF":2.2,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-025-03176-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, electrochemical and quantum chemical studies of new pyrido[2,3-d]pyrimidine derivatives incorporating sulfonamide moiety","authors":"Huda A. AlGhamdi,&nbsp;Esam A. Ishak,&nbsp;Hamdi M. D. Nasr,&nbsp;Ismail M. M. Othman,&nbsp;Mohamed Abdel-Hakim,&nbsp;Mahmoud Mahross,&nbsp;Mohamed A. M. Gad-Elkareem,&nbsp;Marwa M. Sayed","doi":"10.1007/s13738-025-03174-3","DOIUrl":"10.1007/s13738-025-03174-3","url":null,"abstract":"<div><p>7-Thioxopyrido[2,3-<i>d</i>]pyrimidine derivative <b>5</b> bearing sulfonamide moiety was synthesized from the reaction of 2-amino-4-(4-chlorophenyl)-5-cyano-<i>N</i>-(4-sulfamoyl phenyl)-6-thioxo-1,6-dihydropyridine-3-carboxamide (<b>3</b>) with either dimethyl-formamide dimethylacetal (DMF-DMA) or triethyl orthoformate. The reaction of <b>5</b> with different halo-compounds afforded 7-thioalkylpyrido[2,3-<i>d</i>]-pyrimidine derivatives <b>8a-e</b>. Potentiodynamic polarization and scanning electron microscopy techniques were used to examine the efficacy of pyridopyrimidine derivatives <b>(5, 8A, 8B, 8C, 8D, and 8E)</b> on mild steel corrosion in 1.0M H₂SO₄. The current density increases without inhibitors (blank solution) than the presence. Among the compounds tested, compound <b>5</b> had the highest inhibitory effectiveness, with a value of 94.15% at 200 ppm. Adsorption of the inhibitors onto the surface of the mild steel was governed by physical electro forces according to the Langmuir adsorption isotherm. The electrochemical descriptors emphasize that all the tested compounds act as mixed-type inhibitors. The activity of the inhibitors used in this study was discussed according to quantum chemical calculations of the pyridopyrimidine derivatives. From the results, the experimental data are in agreement with theoretical parameters. The scanning electron microscope was examined for the morphology of mild steel in the absence and presence of the best compound (<b>5</b>) that has high inhibition efficiency.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 3","pages":"615 - 630"},"PeriodicalIF":2.2,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-025-03174-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581068","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A three-dimensional Fe-doped BiVO4@Carbon nanosphere as modified indium tin oxide electrode for non-enzymatic paracetamol sensing","authors":"Eya Fatnassi,&nbsp;Maram Derbali,&nbsp;Amira Nahdi,&nbsp;Salah Kouass,&nbsp;Hassouna Dhaouadi,&nbsp;Fathi Touati","doi":"10.1007/s13738-024-03168-7","DOIUrl":"10.1007/s13738-024-03168-7","url":null,"abstract":"<div><p>The purpose of this research is to develop an electrochemical sensor in order to determine paracetamol (PC) levels. To reach this objective, an indium tin oxide (ITO) electrode was modified with a composite of carbon nanosphere (CNS) and iron-doped bismuth vanadate nanoparticles (Fe_0.05Bi_0.95VO₄), which was tested to evaluate its electrocatalytic properties for the anodic oxidation of PC. Exploiting their various structural advantages that include large exposed active surface sites, ultrathin nanosheets, and unique three-dimensional spherical nanostructure, the as-obtained hybrid electrode Fe_0.05Bi_0.95VO₄/CNS exhibits an excellent electrochemical performance. The fabricated nanocomposite electrode Fe_0.05Bi_0.95VO₄/CNS/ITO reacted rapidly with enhanced anodic peak current when PC analyte is added. At optimized conditions, the proposed electrochemical platform enabled a linear plot over a concentration range of 1–80 μM with a detection limit of 1 μM of PC. This research’s novelty consists of designing a new and effective electrochemical sensing system that can identify PC with high sensitivity and selectivity, helping to keep water quality under control and preventing negative effects on the environment and public health.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 3","pages":"545 - 559"},"PeriodicalIF":2.2,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581318","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":"Extraction capability of organic solvents, ionic liquids, and deep eutectic solvents in the extraction of crocin from saffron using ultrasonic assisted extraction optimized by using response surface methodology","authors":"Khadijeh Razavi,&nbsp;Mahboob Nemati,&nbsp;Mohammad Reza Afshar Mogaddam,&nbsp;Mir Ali Farajzadeh,&nbsp;Aysa Abbasalizadeh,&nbsp;Ali Shahedi Hojghan","doi":"10.1007/s13738-024-03163-y","DOIUrl":"10.1007/s13738-024-03163-y","url":null,"abstract":"<div><p>In the present research, an ultrasound-assisted extraction method was utilized to extract crocin from saffron samples using a variety of solvents, including water-miscible and water-immiscible organic solvents, ionic liquids, and deep eutectic solvents, prior to high-performance chromatography with a photodiode array detector. The extraction procedure was optimized using response surface methodology with the central composite design method, and the best conditions were determined with the aforementioned solvents. The results confirmed that better efficacy of deep eutectic solvents were more effective for extracting crocin compared to the other solvents tested, resulting in higher extraction recoveries. However, the volume required for crocin extraction using deep eutectic solvents was higher than that of organic solvents (approximately 300 µL versus 150 µL). The higher viscosities of deep eutectic solvents also led to a longer extraction time (13.6 min) compared to carbon tetrachloride (5.6 min) and methanol (5.8 min). The extraction recovery of crocin using choline chloride: ethylene glycol deep eutectic solvent reached 97.6% while other solvents yielded lower extraction the extraction recoveries. Finally, the developed method was successfully employed to the extract crocin from various saffron samples grown in different regions of Iran.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 3","pages":"499 - 508"},"PeriodicalIF":2.2,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-024-03163-y.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581309","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chemometrics based mapping for stability pattern of azo food dyes sunset yellow and Ponceau 4R using validated HPLC-multi-wavelength method","authors":"Pravallika Kommuri,&nbsp;Laltanpuii Chenkual,&nbsp;Dimple Lalchandani,&nbsp;Pavankumar Sathala,&nbsp;Arindam Senapati,&nbsp;Pawan Kumar Porwal","doi":"10.1007/s13738-024-03156-x","DOIUrl":"10.1007/s13738-024-03156-x","url":null,"abstract":"<div><p>Azo food dyes degrade to sulphonated as well as non-sulphonated carcinogenic aromatic amines (NSAA) under accidental exposure of aggravated environmental conditions. The targeted chromatographic achievements of eight NSAA viz. aniline, 4-aminoazobenzene, azobenzene, 4-aminobiphenyl, sudan-1, 1-napthylamine 4-methylimidazole and p-toluidine in degradation and stability samples of Sunset yellow and Ponceau 4R were exercised using validated HPLC–PDA method. The chromatographic retention of selected peaks were successfully achieved on Hyper Sil gold C8 Stationary phase (250 mm × 4.6 mm i.d., 5 µm particle size) with ammonium acetate buffer (pH 4.0) as mobile phase A and combination of acetonitrile and methanol as organic phase (mobile phase B) in gradient mode. The optimised analytical method was specific, accurate &amp; precise and detector signal was observed linear in the range of 50–10,000 ng.mL⁻¹ for all aromatic amines. The stability of selected azo dyes was observed for three months at refrigerated (2–8° C) and at room temperature (25 °C) both in solid state and in liquid state. The degradation and stability data were mapped to reveal the essential pattern of carcinogenic aromatic amines formation using unsupervised learning approaches to discriminate the NSAA formation under forced degradation conditions and stability of selected dye/s at various storage conditions. The heatmap and PCA reveal that the stability of selected azo dyes at room temperature and in refrigerated storage conditions could be correlated with formation of 4-aminoazobenzene, azobenzene, 4-aminobiphenyl, sudan-1, 1-napthylamine and p-toluidine. As per regulatory guidelines, aniline formation should be observed during storage period, as contrast to traditional consideration of aniline as major NSAA, whose <i>occurrence</i> is in-general calculated as total NSAA formation, it was not observed in any storage sample.</p><h3>Graphical abstract</h3>\u0000<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":"22 2","pages":"383 - 396"},"PeriodicalIF":2.2,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143184632","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":"One-pot synthesis of novel 5-(azidomethyl)-2-aryloxazole derivatives from propargylamide through Cu-catalyzed C–N bond formation","authors":"Saeed Yazdanseta,&nbsp;Mohammad Ghanbari","doi":"10.1007/s13738-024-03167-8","DOIUrl":"10.1007/s13738-024-03167-8","url":null,"abstract":"<div><p>A series of <i>N</i>-propargylarylamide derivatives were successfully transformed into novel 5-(azidomethyl)-2-aryloxazole systems bearing a single azide group. The transformation involved a two-step process: (1) synthesis of 5-(iodomethylene)-2-aryl-4,5-dihydrooxazoles, followed by (2) azide coupling with sodium azide (NaN₃). Additionally, a one-pot protocol was developed for the synthesis of triazole-methylene-oxazole derivatives, integrating <i>N</i>-iodosuccinimide (NIS)-mediated oxazole formation, azide coupling, and a subsequent click reaction. This streamlined approach demonstrated excellent overall efficiency, yielding products in 68–82% yield across a broad substrate scope. Notably, the entire reaction sequence could be conducted using a single precatalyst, significantly reducing reaction waste and enhancing both economic and environmental sustainability.</p><h3>Graphical abstract</h3><p>A series of <i>N</i>-propargylarylamide derivatives were transformed into the corresponding novel 5-(azidomethyl)-2-aryloxazole systems that bear one azide group. The two-step procedure consisted of a 5-(iodomethylene)-2-aryl-4,5-dihydrooxazole synthesis and a subsequent azide coupling with NaN₃.</p>\u0000<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":"22 3","pages":"535 - 544"},"PeriodicalIF":2.2,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581065","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":"Recent advances in the synthesis, reactivity, and applications of symmetrical and asymmetrical cross-conjugated dienones","authors":"Ayoub Mouhib,&nbsp;Bouchra Es-Sounni,&nbsp;Abdelkrim Mouzdahir,&nbsp;Noureddine Mazoir,&nbsp;Mohamed El Yazidi,&nbsp;Mohamed Bakhouch","doi":"10.1007/s13738-024-03150-3","DOIUrl":"10.1007/s13738-024-03150-3","url":null,"abstract":"<div><p>Cross-conjugated dienones are a family of organic compounds endowed with important chemical and biological properties. Their high reactivity especially as Michael acceptors, and also their interesting biological properties are highly related to their structures. This review covers the recent advances made in the synthesis methods, reactivity, and biological properties of cross-conjugated dienones and their hetero-analogs. The review summarizes the works published since 2000.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 2","pages":"243 - 262"},"PeriodicalIF":2.2,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143184867","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 fluorescent assay for thiocyanate based on Cu2+-triggered oxidation of o-phenylenediamine","authors":"Yan Tan,&nbsp;Jing Hu,&nbsp;Dongjin Tang,&nbsp;Peng Yu","doi":"10.1007/s13738-025-03175-2","DOIUrl":"10.1007/s13738-025-03175-2","url":null,"abstract":"<div><p>Thiocyanate (SCN⁻) is an anionic contaminant and is a biomarker of environmental cyanide exposure. Therefore, it is particularly necessary to develop a simple, fast and sensitive method for SCN⁻ assay. Herein, a fluorescent assay method was developed to determine SCN⁻ based on Cu²⁺-triggered oxidation of o-phenylenediamine (OPD). Without SCN⁻, OPD was oxidized by Cu²⁺ and the resultant product (i.e., OPD oxide) exhibited a high fluorescence. However, in the presence of SCN⁻, Cu²⁺ reacted with SCN⁻; and thus, the oxidation ability of Cu²⁺ toward OPD was reduced, resulting in a weak fluorescence. Several important parameters such as the concentrations of Cu²⁺ and OPD, pH and the reaction time were optimized. Under the optimized conditions, the linear range was 5–80 μM and the limit of detection was 5 μM for SCN⁻ assay. In addition, the high selectivity and the satisfactory recoveries in tap water and artificial saliva were achieved for SCN⁻ detection due to the strong chelation between SCN⁻ and Cu²⁺. The whole detection process was simple and fast without using complex nanoparticles. More importantly, the developed assay method will have promising applications in monitoring of SCN⁻ for the assessment of water safety and human health.</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":"22 3","pages":"631 - 639"},"PeriodicalIF":2.2,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-025-03175-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581060","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, molecular modelling, synthesis, characterization studies of novel N-(7-(substituted benzylidene)-4-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)-1-(substituted phenyl)methanimine against breast cancer","authors":"Arunkumar Manoharan,&nbsp;Panneerselvam Theivendren,&nbsp;Maya Sharma,&nbsp;Selvaraj Kunjiappan,&nbsp;Saravanan Govindaraj,&nbsp;Parasuraman Pavadai","doi":"10.1007/s13738-024-03169-6","DOIUrl":"10.1007/s13738-024-03169-6","url":null,"abstract":"<div><p>A designed seventy-five distinct group of compounds namely N-(7-(substituted benzylidene)-4-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)-1-(substitutedphenyl) methanimine underwent evaluation for their potential against breast cancer utilizing various methods such as computational docking and dynamics, synthetic processes, structural characterization, and in vitro testing. The compound known as 2a3 was pinpointed through several analyses including elemental, HR-MS, FT-IR, ¹H NMR, and ¹³C NMR. The online platform SwissADME predicted its physicochemical, drug-like, and pharmacokinetic profiles. Identification of drug targets was achieved using a network pharmacology technique, and extensive molecular docking tests were conducted to analyse how well the ligand and its complexes interacted with 23 specific breast cancer targets. These experiments revealed that the 2a3 complex demonstrated superior binding energy and interaction capabilities. Remarkably, 3LFF (Human p38 kinase), 5EW8 (Fibroblast growth factor receptor), 6E2N (MAPK), 6WW8 (CDK4/6 receptor), 7PCD (HER2), 7WT0 (human glyoxalase 1 receptor) and 8EXL (PI3K-alpha) showed outstanding binding energy and an amino acid interaction profile that stood out from the rest. The anticancer abilities of the synthesized compounds were assessed using the MTT assay, which showed that the compound 4-((2-((3-nitrobenzylidene)amino)-4-phenyl-3,4,5,6-tetrahydro-7H-cyclopenta [d]pyrimidin-7-ylidene) methyl) aniline 2a3 exhibited significant cytotoxic properties against MCF-7 cell lines. Given their highly effective performance in cellular environments, the compound 2a3, hold IC₅₀ value of 14.03 µM/mL against MCF-7 cells and it’s a potential in the advancement of more effective treatments against cancer cell proliferation.</p><h3>Graphical abstract</h3>\u0000<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":"22 3","pages":"561 - 573"},"PeriodicalIF":2.2,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-024-03169-6.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}