Arabian Journal of Chemistry最新文献

{"title":"Variations in chemical constituents and bioactivities of essential oils within <i>Elatostema stewardii</i> Merr. revealed by GC-MS-based metabolomics","authors":"Fengke Lin, Zihao Liu, Ying Liu, Meiyi Niu, Rui Zhao, Zhongxin Duan, Yunan Hu, Binsheng Luo","doi":"10.25259/ajc_712_2025","DOIUrl":"https://doi.org/10.25259/ajc_712_2025","url":null,"abstract":"Elatostema stewardii Merr., an endemic species in China, is valued for its medicinal and food uses, yet its chemical compositions and biological activities remain unexplored. This study aims to analyze the essential oils (EOs) obtained from different plant parts (leaves, stems, and roots) of E. stewardii by gas chromatography-mass spectrometry (GC-MS)-based metabolomics. Collectively, 96 EO constituents were identified, primarily consisting of fatty acids (trace-61.56%), diterpenes (3.47-32.39%), alkanes (7.79-16.32%), and ketones (1.46-12.00%). Major constituents included n -hexadecanoic acid (trace-60.58%), 2-methyloctadecane (4.63-12.31%), phytol (0.19-12.00%), and 6,10,14-trimethyl-2-pentadecanone (1.39-9.92%). Multivariate analyses principal component analysis (PCA) and partial least squares-discriminant component analysis (PLS-DA) revealed significant EO chemical variations in plant parts, identifying 15 key differential constituents such as n -hexadecanoic acid, 3,5,11,15-tetramethyl-1-hexadecen-3-ol, and linoleic acid. Bioactivity assays demonstrated significant differences among the EOs, with the leaf-derived EO exhibiting the strongest cytotoxicity (IC 50 : 36.58-69.23 μg mL -1 ), anti-inflammatory effects (IC 50 : 47.03 μg mL -1 for NO inhibition), and antioxidant capacity (IC 50 : 0.08, 0.33 mg mL -1 for ABTS, DPPH scavenging, respectively; FRAP: 2.95 mmol Fe 2+ /mL). Correlation analysis showed that compounds like β -ionone-5,6-epoxide and neophytadiene were positively associated with these bioactivities. These findings highlight substantial chemical and bioactivity differences among E. stewardii EOs, identifying the leaf EO as a promising pharmaceutical candidate and demonstrating the effectiveness of GC-MS-based metabolomics in investigating Elatostema EOs.","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"0 1","pages":"1-8"},"PeriodicalIF":0.0,"publicationDate":"2026-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://arabjchem.org/content/184/2026/0/1/pdf/AJC_712_2025.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147381467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of itaconic acid-based non-isocyanate polyurethane coating with excellent heat insulation and corrosion resistance","authors":"Bin Chen, Xu Wang, Haoran Xu, Yu Zhang, Chengqian Wang","doi":"10.25259/ajc_498_2025","DOIUrl":"https://doi.org/10.25259/ajc_498_2025","url":null,"abstract":"The objective of this study is to explore an environmentally friendly route for synthesizing non-isocyanate polyurethane (NIPU) coatings from renewable resources. A carbamate diol (CD10), featuring hydroxyl groups at both ends of the molecular chain, was synthesized by a melt ring-opening reaction using propylene carbonate (PC) and decanediamine (DDA). Due to the inherent rigidity and brittleness of CD10, it cannot form a high-performance coating independently. To address this limitation, biobased NIPUs were synthesized by incorporating itaconic acid (IA), a biobased material, as a soft chain segment into the CD10 structure. By varying the number of soft chain segments, it is possible to produce NIPUs coatings with tunable properties that cure naturally at room temperature without the need for curing equipment. The structure and physical properties of the NIPUs were characterized using Fourier transform-infrared (FT-IR), 1 H nuclear magnetic resonance (NMR), thermogravimetric analysis (TGA), thermal conductivity testing, water contact angle measurement, and pencil hardness testing. Additionally, their environmental stability was assessed by measuring water absorption in deionized water, acidic and alkaline solutions, and organic solvents. Additionally, their corrosion resistance in saltwater was evaluated. The results indicate that the coatings demonstrate significant performance due to the abundance of ester and urethane groups within the macromolecular chains of the NIPUs, leading to the formation of numerous intramolecular and intermolecular hydrogen bonds and an increase in cross-linking density. The potential application of these materials as film-forming agents for coatings, including heat-insulating and anticorrosive coatings, is promising. This study follows the concept of sustainable green development.","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"18 1","pages":"4982025-4982025"},"PeriodicalIF":0.0,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332822","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption of azithromycin pharmaceutical by polypyrrole and polypyrrole/zinc ferrite@magnetite (PPy/ZnFe₂O₄@Fe₃O₄) adsorbents synthesized from deep eutectic solvent: Kinetic, isothermic, and thermodynamic studies","authors":"Ahmad F. Hamasdiq, Hani K. Ismail, Rebaz Anwar Omer","doi":"10.25259/ajc_635_2025","DOIUrl":"https://doi.org/10.25259/ajc_635_2025","url":null,"abstract":"The aim of this study was to use novel polypyrrole (PPy)/zinc ferrite@magnetite (PPy/ZnFe 2 O 4 @Fe 3 O 4 ) and PPy compounds as adsorbents to remove azithromycin (AZM) from aqueous solutions. These adsorbents were made by chemical polymerization in a deep eutectic solvent (DES) known as oxaline. A range of techniques, such as Fourier transform infrared (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray (EDX), vibrating sample magnetometer (VSM), Brunauer-Emmett-Teller (BET), and zeta potential, were employed to comprehensively evaluate the synthesized adsorbents. Additionally, adsorption tests were conducted to examine the influences of AZM concentration, pH, contact duration, and adsorbent dose. The ideal results indicate that AZM removal effectiveness was 62.3% for PPy and 98.5% for PPy/ZnFe 2 O 4 @Fe 3 O 4 under the following conditions: pH 6, with 80 mg of PPy and 60 mg of PPy/ZnFe 2 O 4 @Fe 3 O 4 adsorbents, a drug concentration of 100 mg/L, and stirring for 180 min. The adsorption process was thoroughly investigated using the kinetic and isothermal models. The pseudo-second-order kinetic and Langmuir models were identified as the most accurate representations of AZM adsorption for both adsorbents at 298 K. Additionally, the data demonstrated that pure PPy had an adsorption capacity of 80.13 mg/g, but the PPy/ZnFe 2 O 4 @Fe 3 O 4 nanocomposite had a high adsorption capacity of 183.73 mg/g. Thermodynamic analysis revealed that the adsorption process was spontaneous and endothermic. The adsorbent exhibited exceptional regenerative properties, allowing for reuse throughout five cycles. The study also investigated the adsorption of AZM medicines from real tablet samples utilizing the PPy/ZnFe 2 O 4 @Fe 3 O 4 nanocomposite. These results showed the good absorbent capacity of PPy/ZnFe 2 O 4 @Fe 3 O 4 in the efficient removal of AZM from water sources.","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"18 1","pages":"6352025-6352025"},"PeriodicalIF":0.0,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147330956","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of the fluorescent chiral derivatization reagent DBMA for targeting amino functional groups: An application in the analysis of DL-amino acids in the saliva of patients with diabetes","authors":"Xiaoqing Cong, Xiaoxi Man, Xiao Shu-yun, Yuxuan Li, Xiling Li, Mingshan Zheng, Jun Zhe Min","doi":"10.25259/ajc_127_2025","DOIUrl":"https://doi.org/10.25259/ajc_127_2025","url":null,"abstract":"The study developed a novel chiral fluorescence (FL) derivatization reagent, ( R )-1-(7-( N,N -dimethylsulfamoyl)-benzo[ c ][1,2,5]oxadiazol-4-yl)-2-methylpyrrolidine-2-carboxylic acid (DBMA), targeting the amino functional group. Eighteen DL-amino acids were tested for chiral separation efficiency using ultra-performance liquid chromatography-FL (UPLC-FL). DBMA and DL-amino acids formed diastereomers following reaction conducted at 40°C for 30 min, employing 1-(3-dimethylaminopropyl)-3-ethylcarbohydrazide (EDC) and hydroxybenzotriazole (HOBt) condensation agents. The analysis was performed using a BEH C18 column (2.1 × 100 mm, 1.7 μm) with detection wavelengths set at 460 nm (excitation) and 550 nm (emission). The mobile phase consisted of two components: an aqueous phase containing 10 mM ammonium acetate with 0.05% formic acid (FA), and an organic phase comprising either 0.1% FA in acetonitrile or 0.1% FA in MeOH. The results demonstrated that the Rs was 1.51-4.40, indicating a favorable chiral separation effect. Furthermore, the method was extended to the simultaneous detection of four DL-amino acids (DL-Asp, DL-Thr, DL-Ile, and DL-Lys) from 31 healthy volunteers and 19 diabetic patients. The R 2 was ≥ 0.9991 in the 5-2000 μM concentration range, with a limit of detection ranging from 2.5 to 25 pmol. The intraday and interday precisions ranged from 1.13% to 9.25%. Diabetic patients exhibited notably elevated average concentrations of D-Asp, DL-Thr, L-Ile, and DL-Lys in their saliva, in contrast to healthy volunteers. The disparity was determined to have statistical significance ( p &lt; 0.01). Furthermore, the ratios of D/L-Asp, D/L-Thr, and D/L-Lys were statistically significant ( p &lt; 0.01). DBMA, a novel fluorescent chiral derivatizing agent, enables enantioselective detection of D/L-amino acid biomarkers in biological matrices. This introduces an innovative chiral derivatization agent for studying chiral metabolomics.","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"18 1","pages":"1272025-1272025"},"PeriodicalIF":0.0,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://arabjchem.org/content/184/2025/18/9/pdf/AJC-18-1272025.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Selective extraction of germanium from lead slag washing wastewater by tannic acid coordination and precipitation method","authors":"Kehan Liu, Yan Hong, Jie Dai, Haokai Di, Ming Liang, Kun Yang, Libo Zhang","doi":"10.25259/ajc_288_2024","DOIUrl":"https://doi.org/10.25259/ajc_288_2024","url":null,"abstract":"With rapid development of the global digital economy and aerospace industry, the recovery of germanium from the “three wastes” (Waste gas, wastewater, and waste residue) is an important way to alleviate resource shortages. This paper proposes a selective extraction method for germanium from lead slag washing wastewater by tannic acid (TA) coordination. The selective mechanism was investigated by analyses using Fourier transform infrared (FTIR) and X-ray photoelectron spectroscopy (XPS) spectra of the precipitate, and the UV spectra of TA-Zn, TA-Fe(II), and TA-Ge. The results indicate that TA exhibits much higher selectivity for Ge compared to Zn and Fe(Ⅱ), with the hydroxyl group of TA phenol reacting with Ge and not with Zn and Fe(Ⅱ). At pH 3∼6, there was no shift in the TA-Zn and TA-Fe(II) titration curve, while the TA-Ge titration curve exhibited a redshift from 275 to 299 nm (the TA characteristic UV absorption peaks), and it was evident that TA selectively coordinates with Ge at a molar ratio of Ge:TA=4:1. The appropriate time for selective extraction of germanium from lead slag washing wastewater is 2 mins, with 96.63% Ge precipitation, and just 1.25% Zn, and 5.08% Fe(Ⅱ) precipitation. Zn mainly precipitates as ZnHSO 4 , and the main compound of Fe(Ⅱ) is Fe(OH) 2 . After roasting to remove organic matter from the precipitation, the non-oxide (germanate) was converted to oxide (GeO 2 ) with a Ge content of 32.5%. In addition, the treated wastewater can be reused in the production process.","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"18 1","pages":"2882024-2882024"},"PeriodicalIF":0.0,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://arabjchem.org/content/184/2025/18/6/pdf/AJC-18-2882024.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332270","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation of C₃N₄ quantum dots sensitized Iron MOF composites to photocatalytically degrade congo red solution","authors":"Changbo Zhang, Junjie Bai, Liang Wu, Tong Lv, Shuijing Yu, Yu‐Guo Zheng, Zhenyu Shi, Bingke Li, Bingke Li","doi":"10.25259/ajc_296_2024","DOIUrl":"https://doi.org/10.25259/ajc_296_2024","url":null,"abstract":"MIL-101(Fe), despite its high surface area and adsorption capacity, suffers from rapid electron-hole recombination that limits photocatalytic efficiency. To overcome this challenge, we engineered a C 3 N 4 quantum dots (QDs) /MIL-101(Fe) composite via a facile loading method. Comprehensive characterization by X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), Brunauer-Emmett-Teller (BET) verified the effective incorporation of C 3 N 4 QDs, which significantly suppressed charge carrier recombination and enhanced visible-light harvesting. The optimized composite demonstrated superior photocatalytic performance, achieving near-complete degradation of 100 mg/L Congo red within 20 mins under visible light, far exceeding the activity of pristine MIL-101(Fe). This study provides a rational design strategy to improve charge separation in metal-organic framework-based photocatalysts for organic pollutant remediation.","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"18 1","pages":"2962024-2962024"},"PeriodicalIF":0.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147333711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Gallic acid-derived carbon dots intercalated 3D porous Ti₃C₂T_x MXene for high-capacity supercapacitors","authors":"Qiaonan Yu, Dongmei Yang, Zhongliang Liu, Qiang Liu, Bingke Li, Bingke Li, Niuniu Gu","doi":"10.25259/ajc_264_2024","DOIUrl":"https://doi.org/10.25259/ajc_264_2024","url":null,"abstract":"Ti 3 C 2 T x Mxene shows good promise as an energy storage material. However, two-dimensional MXene materials are easily stacked, which negatively affects the energy density and limits the application of MXene-based supercapacitors. In this paper, a strategy for embedding carbon dots is proposed to address this issue. A three-dimensional structure is formed by cross-linking Ti 3 C 2 T x MXene nanosheets with gallic acid (GA), and a subsequent carbonization process is then utilized to prepare a three-dimensional porous carbon dot intercalated Ti 3 C 2 T x MXene material. The hydroxyl structures in GA are cross-linked with the hydroxyl structures on the surface of Ti 3 C 2 T x under the action of Zn 2+ to form a three-dimensional structure. The carbon dots formed by carbonizing the GA are embedded within the Ti 3 C 2 T x nanosheets, which increases the Ti 3 C 2 T x nanosheet layer spacing. The increase of layer spacing of Ti 3 C 2 T x nanosheets is conducive to the diffusion and transport of electrolyte ions in Ti 3 C 2 T x MXene. Consequently, at a scan rate of 2 mV s -1 , a Ti 3 C 2 T x @Celectrode achieves a high electrochemical gravimetric pecific capacitance (C g ) of 393.7 F g -1 . At a higher scan rate of 200 mV s -1 , 83.7% capacitance retention is obtained. Moreover, this electrode also shows 90.3% performance retention after 5000 cycles, demonstrating its good cycle stability. Finally, a symmetric supercapacitor was built using carbon cloth and Ti 3 C 2 T x @C, and at a power density of 153.25Wkg -1 , a superb energy density of 21.28Whkg -1 is attained. This study offers a facile strategy for effectively preparing MXene electrodes with desirable electrochemical performance.","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"18 1","pages":"2642024-2642024"},"PeriodicalIF":0.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147330828","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synchronous extraction and separation of corn silk bioactive substance and the prediction of partition efficiency","authors":"Jiawei Xu, Yang Lu","doi":"10.25259/ajc_308_2024","DOIUrl":"https://doi.org/10.25259/ajc_308_2024","url":null,"abstract":"Flavonoids and polysaccharides are useful components of corn silk. For synchronously extracting and separating the flavonoids and polysaccharides from corn silk, the method of ultrasonic cell disruption extraction was combined with an aqueous two-phase system (ATPS). The separation of flavonoids and solvents, and the recycling of solvents can be achieved by utilizing smart polymers for phase-forming in ATPS. This method presents better extraction efficiency and recycling ability compared to others. The average extraction efficiency for flavonoid and corn silk polysaccharides can reach 16.73 mg·g -1 and 75.82 mg·g -1 . The recycling experiment demonstrates the feasibility of using the smart polymer for recycling. The prediction of partition efficiency of the corn silk bioactive substance was implemented by an artificial neural network (ANN) and response surface methodology (RSM). The ANN model outperformed the RSM one in both prediction accuracy and generalization ability.","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"18 1","pages":"3082024-3082024"},"PeriodicalIF":0.0,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147333683","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A “seed”-based molecular networking strategy for the screening and identification of unknown glucocorticoids in cosmetics","authors":"Dong Guo, Yaxiong Liu, Jingwen Liang, Yayang Huang, Yangjie Li, Qunyue Wu, Sheng Yin, Jihui Fang","doi":"10.25259/ajc_85_2024","DOIUrl":"https://doi.org/10.25259/ajc_85_2024","url":null,"abstract":"The illegal addition of glucocorticoids in cosmetics has become a growing concern. However, due to the covert use of these additives, traditional targeted analytical methods have proven inadequate in addressing the evolving regulatory landscape. To tackle this issue, our study employed a “seed”-based molecular networking strategy for the non-targeted detection of glucocorticoids in cosmetics obtained through market surveillance. By utilizing 36 known glucocorticoids as “seed” nodes, we successfully constructed visualized molecular networking spectra for seven cosmetic products. Then, leveraging the data mining capabilities of MS-DIAL and MS-FINDER, 14 potentially risk substances were successfully identified, including newly discovered glucocorticoids, such as dexamethasone phosphate (Dex-P), prednylidene, and 7 alpha-thiospironolactone. To ensure the reliability of our findings, we proposed fragmentation pathways for the newly discovered glucocorticoids. Subsequent analyses involving molecular docking and molecular dynamics simulations indicated that these newly identified glucocorticoids could trigger skin atrophy and endocrine disorders, with Dex-P having the potential to exhibit the most potent impact. Furthermore, the accuracy of the Dex-P identification was validated through standard reference analysis, and its presence was confirmed in additional actual samples. This study presents an efficient methodology for regulating glucocorticoids in cosmetics and provides new insights into the scientific supervision of cosmetics.","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"18 1","pages":"852024-852024"},"PeriodicalIF":0.0,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332000","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating chlorothiophene-based chalcones as anticancer agents: Synthesis, biological evaluation, and computational insight via the p53-targeted pathway","authors":"Fia Fathiana Wulan, Endang Astuti, Niko Prasetyo, Naresh Kumar, Tutik Dwi Wahyuningsih","doi":"10.25259/ajc_31_2024","DOIUrl":"https://doi.org/10.25259/ajc_31_2024","url":null,"abstract":"Chalcone, a prominent flavonoid known for its diverse biological effects, has been widely used in anticancer drug development to create compounds with improved selectivity. This study synthesized nine chlorothiophene-based chalcone analogs to explore their anticancer activity and selectivity via structural optimization and bio-isosteric replacement. Our compounds were synthesized using the Claisen–Schmidt condensation reaction and this method was proven to be highly effective, yielding our desired compounds at levels ranging from 68% to 96%. These compounds exhibited toxicity against various cancer cell lines, with compounds C4 and C6 exerting the strongest toxicity on WiDr colorectal cancer cells (IC 50 = 0.77 and 0.45 µg/mL) and promising selectivity toward normal cells. Compounds C4 and C6 were selected for computational analysis to understand their inhibitory mechanisms. The analysis revealed binding energy values ranging from −6.2 to −6.6 kcal/mol, indicating moderate interactions with the anti-apoptotic proteins MDM2 and Bcl-2. Molecular dynamics simulation trajectories of C4 revealed stability profiles for Bcl-2 of up to 500 ns. Meanwhile, Density functional theory (DFT) studies provided insights into the designed compounds’ Highest occupied molecular orbital-Lowest unoccupied molecular orbital (HOMO-LUMO) energy gap and Molecular electrostatic potential (MEP) plot. In addition, ADMET (Adsorption, Distribution, Metabolism, Excretion, and Toxicity) analyses indicated the potential for oral drug development across all compounds.","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"18 1","pages":"312024-312024"},"PeriodicalIF":0.0,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}