{"title":"Chalcone-based bioactive scaffolds: Comparative antioxidant, antibacterial, and anti-Alzheimer activities supported by docking analysis","authors":"Cansu Öztürk , Songül Bayrak , Serpil Gerni , Ufuk Atmaca , Cetin Bayrak , Hatice Kızıltaş","doi":"10.1016/j.jics.2026.102435","DOIUrl":"10.1016/j.jics.2026.102435","url":null,"abstract":"<div><div>Chalcone derivatives constitute an important pharmacophore class with a broad spectrum of biological activities, including antibacterial, antifungal, antimutagenic, antitumoral, and anti-inflammatory effects. In this study, the inhibitory potentials of a series of chalcone derivatives against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) were comprehensively evaluated through enzyme inhibition assays, antibacterial and antioxidant analyses, and molecular docking simulations. Among the tested derivatives, compound <strong>7</strong> demonstrated the most potent inhibitory activity against AChE (K<sub>i</sub> = 4.12 ± 0.84 nM) and BChE (K<sub>i</sub> = 6.87 ± 2.61 nM). The molecular docking results further substantiated the in vitro findings, revealing that compound 7 and compound 1 displayed the highest binding affinities toward AChE (−11.3 kcal/mol). In contrast, compound 1 exhibited the strongest interaction with BChE (−9.9 kcal/mol). Detailed interaction mapping showed that compound 7 engages in multiple stabilizing π–π stacking, π–π- alkyl, and hydrogen-bonding interactions with key catalytic residues of AChE, including TRP86, TYR341, TYR337, PHE295, and TRP286, supporting its high inhibitory efficiency. Similarly, the strong BChE affinity of compound 1 was attributed to pronounced π–π stacking interactions with TRP82 and TYR332, highlighting the structural suitability of chalcone scaffolds for cholinesterase binding.</div><div>In addition to its cholinesterase inhibition potential, compound 7 also exhibited superior antioxidant performance, surpassing standard antioxidants in both DPPH (RSE%: 87.43; IC<sub>50</sub>: 14.57 μM) and ABTS (RSE%: 93.93; IC<sub>50</sub>: 4.34 μM) assays. Antibacterial screening indicated that the electronic and steric influences of substituent type and position on the chalcone backbone are critical determinants of antibacterial potency. Notably, compounds 1 (zone diameter: 22.13–23.43 mm) and 2 (zone diameter: 22.06–23.06 mm) displayed greater antibacterial effects than the standard reference drug against all tested bacterial strains.</div><div>Overall, the integrated biological, biochemical, and computational results highlight chalcone derivatives, particularly compound 7, as promising multifunctional candidates with therapeutic relevance for diseases associated with cholinergic dysfunction, including Alzheimer's disease, while also offering valuable structural features for the development of antibacterial and antioxidant drugs.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102435"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023585","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":"Multifunctional SrFe2O4 Nanoparticles: Structural, Optical, and Magnetic Insights with Potent Cytotoxicity Against MCF-7 Breast Cancer Cells","authors":"Manpreet Kaur , Amanpreet Singh , Mahipal Singh Sankhla , Ankush Kumar Tangra","doi":"10.1016/j.jics.2026.102430","DOIUrl":"10.1016/j.jics.2026.102430","url":null,"abstract":"<div><div>Magnetic nanomaterial SrFe<sub>2</sub>O<sub>4</sub> with excellent biocompatibility has emerged as a promising candidate for biomedical applications, particularly in cancer diagnostics and therapy. The structural, optical, magnetic, and biocompatible characteristics of the SrFe<sub>2</sub>O<sub>4</sub> nanoparticles, which were synthesized by using sol-gel process, were thoroughly examined. The monoclinic crystal structure of the sample, belonging to the P2<sub>1</sub>/c:c2 space group, was confirmed by X-ray diffraction (XRD) analysis. Morphological analysis of the syntheized nanoparticle is done by using Transmission electron microscopy (TEM) showed that the nanoparticles possessed a spherical shape, with an average particle size of ∼24 nm. Magnetic measurements confirmed superparamagnetic behaviour at 300 K temperature, with a saturation magnetisation of 43 emu/g. Optical studies complemented structural insights by revealing band gap of ∼2.84 eV which is correlating the crystallinity with the results obtained from TEM and XRD analysis. Furthermore, the SRB assay was used to evaluate biocompatibility in MCF-7 breast cancer cells treated with SrFe<sub>2</sub>O<sub>4</sub> nanoparticles, which showed a concentration dependent decrease of cell viability, suggesting low cytotoxicity and favourable interaction with biological systems. These multifunctional properties make SrFe<sub>2</sub>O<sub>4</sub> nanoparticles highly attractive for future applications for biomedical applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102430"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023714","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}
Adyatma Bhagaskara , Dita Adi Saputra , Wega Trisunaryanti , Karna Wijaya , Kharistya Rozana , Herri Susanto , Revaldo Anugerah Putra Pradana , Hermawan Dwi Hartanto , Latifa Hanum Lalasari , Agus Budi Prasetyo
{"title":"Investigation of reaction mechanism in selective citric acid leaching of Ni and Co from NMC cathodes via real time Raman spectroscopy and RSM optimization","authors":"Adyatma Bhagaskara , Dita Adi Saputra , Wega Trisunaryanti , Karna Wijaya , Kharistya Rozana , Herri Susanto , Revaldo Anugerah Putra Pradana , Hermawan Dwi Hartanto , Latifa Hanum Lalasari , Agus Budi Prasetyo","doi":"10.1016/j.jics.2026.102410","DOIUrl":"10.1016/j.jics.2026.102410","url":null,"abstract":"<div><div>This study demonstrates a green hydrometallurgical pathway for the selective recovery of nickel (Ni) and cobalt (Co) from spent NMC cathodes using citric acid without additional reductants. The novelty lies in elucidating the dissolution mechanism through in situ Raman spectroscopy, which revealed dynamic coordination of citrate with transition metals, evolving from bidentate to bridging complexes during leaching. These real-time mechanistic insights were combined with statistical optimization using Response Surface Methodology (RSM) to establish the most influential parameters (citric acid concentration, temperature, and time) leading to high recovery efficiencies of 92.43 % Co and 81.54 % Ni under optimized conditions (1.24 M citric acid, 60 °C, 100 min, S:L = 1:25 g L<sup>−1</sup>). Complementary characterizations (XRD, FTIR, AAS, SEM, and XPS) confirmed structural characteristic changes of the cathode and selective metal dissolution. This integrated approach highlights the potential of citric acid as a sustainable leaching agent, offering mechanistic understanding and optimized performance for environmentally responsible recycling of lithium-ion batteries.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102410"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023715","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}
Mai M. Khalaf , Mohamed Gouda , Manal F. Abou Taleb , Mahmoud A. Abdelaziz , Hany M. Abd El-Lateef
{"title":"Development of biocompatible cinnamon extract loaded carrageenan/polyvinyl alcohol film: Antimicrobial wound dressing for skin infection control","authors":"Mai M. Khalaf , Mohamed Gouda , Manal F. Abou Taleb , Mahmoud A. Abdelaziz , Hany M. Abd El-Lateef","doi":"10.1016/j.jics.2026.102429","DOIUrl":"10.1016/j.jics.2026.102429","url":null,"abstract":"<div><div>This study aims to evaluate the antimicrobial, antioxidant, and toxicological properties of a biocompatible wound dressing film composed of crude ethanolic cinnamon (CEC) extract- infused carrageenan (CAR)/polyvinyl alcohol (PVA). The CEC showed potent antibacterial activity against <em>Pseudomonas aeruginosa</em> (23 mm inhibition zone) and <em>Acinetobacter baumannii</em> (21 mm). Antioxidant activity results proved the CEC extract's free radical scavenger ability (93 % inhibition). The prepared films demonstrated wider inhibition zones than the CAR/PVA films alone, demonstrating enhanced antimicrobial activity against tested microbes. Furthermore, the inclusion of CEC in CAR/PVA films enhanced the antibacterial activity, achieving a total bacterial log reduction for MRSA and <em>C</em><em>andida</em> <em>albicans</em> within 150 min. The results of the toxicity assessment confirmed that the films were biocompatible, with EC<sub>50</sub><sub>%</sub> values exceeding 100. The findings of the study confirmed the promise of CEC loaded CAR/PVA films to be used as efficient biocompatible and non-toxic wound dressings.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102429"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023716","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}
A. Meena , H. Saleem , N. Shanmugam , Annamalai Senthil Kumar , M. Suganya , L. Guganathan
{"title":"Synergistic MnO2/cinnamon-derived activated carbon composites for sustainable, high-performance supercapacitors","authors":"A. Meena , H. Saleem , N. Shanmugam , Annamalai Senthil Kumar , M. Suganya , L. Guganathan","doi":"10.1016/j.jics.2026.102424","DOIUrl":"10.1016/j.jics.2026.102424","url":null,"abstract":"<div><div>MnO<sub>2</sub> composites incorporating varying amounts of cinnamon-derived activated carbon (AC) were synthesized via a hydrothermal route to develop sustainable supercapacitor electrodes. Structural analysis confirms that the incorporation of AC effectively refines the MnO<sub>2</sub> crystallite size from 22.35 to 15.11 nm and stabilizes the electrochemically active α-MnO<sub>2</sub> phase with oxygen-vacancy–induced defects. The oxygen-rich functional groups on the AC surface serve as nucleation and anchoring sites for Mn<sup>2+</sup> precursors, promoting uniform growth and dispersion of MnO<sub>2</sub> nanorods within the porous carbon matrix. The optimized composite containing 1 g AC (MC3) exhibits a high specific surface area of 509 m<sup>2</sup> g<sup>−1</sup> with interconnected mesoporosity, providing efficient ion diffusion and charge transport. Electrochemical studies in 2 M KOH reveal a specific capacitance of 591 F g<sup>−1</sup> at 2 A g<sup>−1</sup>, excellent rate capability, and a high energy–power balance of 223 Wh kg<sup>−1</sup> at 2063 W kg<sup>−1</sup>. Electrochemical impedance spectroscopy further indicates low charge-transfer resistance (7.83 Ω) and rapid relaxation dynamics (59 μs). These findings demonstrate that cinnamon-derived activated carbon serves as an effective conductive scaffold for tuning the structural and electrochemical characteristics of MnO<sub>2</sub>, offering an eco-friendly route to high-performance energy-storage materials.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102424"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023717","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}
Farag M.A. Altalbawy , Shoira Formanova , Ahmad Almalkawi , H.S. Shreenidhi , Prabhat Kumar Sahu , Jyoti Malik , D.V.S. Ravi Varma , Vatsal Jain , Ahmad Alkhayyat , Ahmad Khalid
{"title":"Developing rigorous machine learning models to accurately estimate pesticide photodegradation by ZnO-based photocatalysts in water","authors":"Farag M.A. Altalbawy , Shoira Formanova , Ahmad Almalkawi , H.S. Shreenidhi , Prabhat Kumar Sahu , Jyoti Malik , D.V.S. Ravi Varma , Vatsal Jain , Ahmad Alkhayyat , Ahmad Khalid","doi":"10.1016/j.jics.2025.102370","DOIUrl":"10.1016/j.jics.2025.102370","url":null,"abstract":"<div><div>Pesticide contamination presents a considerable threat to human health and ecosystems, and photocatalysis is commonly utilized for pesticide breakdown. This research explores the forecasting abilities of machine learning models in predicting the photodegradation of pesticides with ZnO-based photocatalysts in water. By utilizing a comprehensive dataset derived from existing literature, the key physicochemical and process parameters, including light source type, dopant-to-Zn mass ratio, pesticide concentration, solution pH, and irradiation duration, were examined. Several machine learning techniques are employed, ranging from classic models of linear regression and decision trees to advanced artificial neural networks (ANN), CatBoost, and ensemble learning strategies. The performance of the models was assessed through standard evaluation criteria, namely the coefficient of determination (R<sup>2</sup>), mean squared error (MSE), and mean relative deviation (MRD), which together provide a comprehensive measure of predictive accuracy and reliability. The results reveal that ANN and CatBoost models outperform simpler models, achieving high R<sup>2</sup> values (0.9234 and 0.9262, respectively) and low MSEs (40.67 and 39.16). Through advanced visual techniques, it is confirmed that ANN and CatBoost exhibit superior predictive accuracy and robustness, with minimal prediction errors. Additionally, the Shapley Additive exPlanations (SHAP) method is hired to understand feature significance, revealing that irradiation duration and initial pesticide concentration are the most influential factors in photodegradation. This work provides insights into optimizing pesticide photodegradation processes and emphasizes the utility of data-driven models in environmental remediation. In practice, these models can support the design of more efficient water treatment protocols, thereby contributing to improved public health and ecological safety.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102370"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883602","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":"Sequential solubilization and zeolite-assisted fermentation of macroalgae: A sustainable route for biohydrogen generation","authors":"Shabarish S , Tamilarasan K , Godvin Sharmila V","doi":"10.1016/j.jics.2025.102396","DOIUrl":"10.1016/j.jics.2025.102396","url":null,"abstract":"<div><div>This study explores an energy-efficient and cost-effective method called hydrophobins-availed sonic solubilization (HSS), combined with zeolite 13X-aided anaerobic fermentation (AF) (zeolite 13X + HSS), to enhance biohydrogen production from marine macroalgae biomass (MMB), specifically <em>Chaetomorpha antennina</em>. Sonic solubilization (SS) was optimized by varying sonic intensity (20–70 %) and solubilization time (5–60 min). The optimum conditions—50 % intensity for 30 mins—produced a solubilized organics release (SOR) of 2710 mg/L and a solubilization efficiency (SE) of 21 %. Under these conditions, HSS was performed with hydrophobins dosages ranging from 0.0 to 4.5 g/g total solids (TS). A dosage of 1.5 g/g TS was optimal, achieving 25.5 % SE and 3300 mg/L SOR. In AF, a zeolite 13X dosage of 200 mg/g TS resulted in the highest biohydrogen yield due to the balancing capacity of adsorption, buffering, nutrient availability, and microbial attachment. HSS led to greater volatile fatty acid (VFA) production (1785 mg/L) compared to SS (824 mg/L), and a higher energy ratio (1.7 vs. 0.7). The Zeolite 13X + HSS method produced a maximum of 211 mL H<sub>2</sub>/g COD. Economically, it delivered a net profit of $112.24, surpassing Zeolite 13X + SS ($54). These findings confirm that Zeolite 13X + HSS is a superior strategy for efficient and economical biohydrogen production from MMB.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102396"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928411","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":"Sensitive and rapid detection of melamine in coffee powder by beta-cyclodextrin copolymer coated with silver nanoparticles by paper based Analytical-SERS technique","authors":"Deepak Kumar, Nazia Tarannum, Aditi Gautam, Tanu Chauhan","doi":"10.1016/j.jics.2026.102451","DOIUrl":"10.1016/j.jics.2026.102451","url":null,"abstract":"<div><div>Paper-based analytical Surface-Enhanced Raman Scattering (SERS) spectroscopy enables rapid and highly sensitive detection of melamine in coffee powder. This performance is attributed to the selective interaction between melamine and a β-cyclodextrin copolymer functionalized with silver nanoparticles (AgNPs). Melamine is a nitrogen-rich compound that has been fraudulently introduced into dairy products to artificially inflate measured protein levels for economic gain. Nevertheless, high levels of melamine consumption pose significant health risks. SERS is widely recognized as a powerful tool for the identification of trace contaminants such as melamine. In the present work, a flexible paper-supported nanoparticle hybrid surface plasmon resonance substrate was prepared by depositing β-cyclodextrin–modified AgNPs onto filter paper. The method was evaluated using an external calibration procedure to determine its linearity, sensitivity, repeatability, and recovery. The results demonstrated satisfactory linearity (R<sup>2</sup> = 0.85) for melamine detection in coffee powder across a concentration range of 1000 ppm–0.0001 ppm, with a detection limit of 0.001 ppm.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102451"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146078617","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}
Tara Rangrime A. Sangma, Shunan Kaping, Jai Narain Vishwakarma
{"title":"A one-pot four-component, synthetic strategy for coumarin-fused 1,2,3,4-tetrahydropyrimidines with promising antimicrobial activities","authors":"Tara Rangrime A. Sangma, Shunan Kaping, Jai Narain Vishwakarma","doi":"10.1016/j.jics.2025.102391","DOIUrl":"10.1016/j.jics.2025.102391","url":null,"abstract":"<div><div>In the present study, a series of 3-(alkyl/aralkyl/aryl)-3,4-dihydro-1<em>H</em>-chromeno[4,3-<em>d</em>]pyrimidin-5(2<em>H</em>)-one derivatives was designed and synthesized <em>via</em> a multicomponent one-pot strategy, and their potential as antimicrobial agents was explored. The coumarin-fused 1,2,3,4-tetrahydropyrimidines were generated through the reaction of 4-aminocoumarin with primary amines and formaldehyde in methanol/AcOH, providing good to high yields. Spectral analyses – IR, <sup>1</sup>H & <sup>13</sup>C NMR, and MS or HR-MS confirmed the formation of the anticipated structural frameworks. The compounds <strong>4a</strong>–<strong>4j</strong> were assessed for antibacterial and antifungal activities against clinically relevant fungal pathogens. The coumarin-fused pyrimidine derivatives demonstrated moderate activity, though their efficacy was lower compared to the reference drugs. Compounds <strong>4a</strong>, <strong>4h</strong>, <strong>4i</strong>, and <strong>4j</strong> exhibited potential inhibition across the tested microorganisms.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102391"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145877043","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 pyrimidine derivatives for Parkinson's disease: An integrated approach of network pharmacology, molecular docking, and MD simulation","authors":"Pushpaveni Chakravarthi , Biswaranjan Patra , Sneha Wali , Subhas S. Karki","doi":"10.1016/j.jics.2025.102390","DOIUrl":"10.1016/j.jics.2025.102390","url":null,"abstract":"<div><div>Parkinson's Disease (PD) is a progressive neurodegenerative disorder that results in the loss of dopamine-producing neurons, leading to various motor and non-motor symptoms. Current treatments primarily provide symptomatic relief but fail to address disease progression. In this study, 39 pyrimidine derivatives were investigated as potential therapeutic agents for PD using an integrated approach combining network pharmacology, molecular docking, and molecular dynamics (MD) simulations. Network pharmacology identified PI3Kγ and JAK2 as the top two key receptors involved in PD, with compound P23 targeting these proteins effectively. Molecular docking revealed that compound P23 exhibited strong binding affinity with both the 7Q7I (JAK2 tyrosine kinase receptor) and 7R9V (PI3Kγ complex) proteins, with docking scores of −9.5 kcal/mol and −9.7 kcal/mol, respectively, surpassing the co-crystallized ligands and reference drugs. MD simulations (200 ns) demonstrated the stability and flexibility of the protein-ligand complexes, and MM/GBSA calculations confirmed the strong binding interactions of compound P23. The results suggest that pyrimidine derivatives could modulate key signaling pathways associated with PD, offering a promising avenue for the development of novel PD therapies.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102390"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928268","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}