Chemical Papers最新文献

{"title":"Samarium oxide coated by rutin: synthesis, antibiofilm, antivirulence and bactericidal activity evaluation","authors":"Masoomeh Sigarchian,&nbsp;Seyed Hossein Mirfarjood Langarudy,&nbsp;Fatemeh Esnaashari,&nbsp;Hossein Zahmatkesh,&nbsp;Mohammad Faezi Ghasemi,&nbsp;Hojjatolah Zamani,&nbsp;Behnam Rasti","doi":"10.1007/s11696-025-03997-7","DOIUrl":"10.1007/s11696-025-03997-7","url":null,"abstract":"<div><p>Biofilm formation, antibiotic resistance, and generation of virulence factors are key determinants in the pathogenicity of <i>Pseudomonas aeruginosa</i>. Nanotechnology presents innovative approaches for efficient drug delivery to combat bacterial infections. This study characterizes the effects of rutin-coated samarium oxide nanoparticles (Sm₂O₃-Rut NPs) on the planktonic and biofilm growth and virulence of <i>P. aeruginosa</i>. The Sm₂O₃-Rut NPs were characterized by FT-IR, DLS, zeta potential, EDX analyses, and ESEM microscopy. The effects of rutin, Sm₂O₃ NPs, and Sm₂O₃-Rut NPs on bacterial planktonic growth were investigated by broth microdilution assays. Bacterial biofilm formation, metabolic activity of biofilm, and bacterial survival within biofilm were quantified by crystal violet staining, TTC reduction, and CFU counting assays, respectively. The expression of the <i>lasB</i> and <i>toxA</i> genes was studied by qPCR. The fabricated Sm₂O₃-Rut NPs exhibited spherical shapes with an average size of 50.75 nm. The zeta potential and DLS size of the Sm₂O₃-Rut NPs were −1.5 mV and 214.8 nm and exhibited no impurities. The Sm₂O₃-Rut NPs showed the most intense inhibition of planktonic growth compared with bare rutin and Sm₂O₃ NPs, and significantly inhibited biofilm growth by 82.35%. In addition, Sm₂O₃-Rut NPs significantly reduced the metabolic activity and survival of bacterial cells embedded in a preformed biofilm by 90.78 and 20.58%, respectively. The expression of the <i>toxA</i> and <i>lasB</i> genes were significantly attenuated to 0.45 and 0.58 folds, after treatment of bacteria with Sm₂O₃-Rut NPs. This study underscores the potential of Sm₂O₃-Rut NPs in combating <i>P. aeruginosa</i> infections by targeting biofilm and virulence mechanisms.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"3169 - 3181"},"PeriodicalIF":2.2,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930188","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":"On Analysis of cubic zirconia network through eccentricity operators","authors":"Muhammad Asif,&nbsp;Muhammad Atif,&nbsp;Nahid Akhtar,&nbsp;Muhammad Farhan Hanif,&nbsp;Muhammad Kamran Siddiqui","doi":"10.1007/s11696-025-03978-w","DOIUrl":"10.1007/s11696-025-03978-w","url":null,"abstract":"<div><p>An important branch of computational chemistry is chemical graph theory which allows analyzing and transforming the structures of chemical compounds using the principles of graph theory and mathematics. Topological indices (<i>TIs</i>) are supposed to be numbers containing essential data regarding the molecular topology of a particular molecular graph. For the cubic zirconia network <span>((ZrO_2))</span>, we computed the eccentric connectivity indices, the augmented eccentric connectivity index, and the Ediz eccentric connectivity index in this study. The results show clear tendencies and dependencies of the network topology as the number of constituent atoms is growing. These results are novel findings on the relationship between the constructing elementary factors and the material responsive behavior which helped in enhancing the knowledge of the cubic zirconia network. Others may also help out in further studies and development of such materials in future research and engineering.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"2925 - 2935"},"PeriodicalIF":2.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929978","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":"Optimization of the extraction methods of Costus pictus rhizomes for a phytochemical-enriched antioxidant extract utilizing response surface methodology and artificial neural network","authors":"Saranya Selvakumarasamy,&nbsp;Jadhav Snehal Mahesh,&nbsp;Dinkar B. Kamble,&nbsp;Balakrishnaraja Rengaraju","doi":"10.1007/s11696-025-03993-x","DOIUrl":"10.1007/s11696-025-03993-x","url":null,"abstract":"<div><p>Plants were tapped for various applications due to their plethora of bioactive compounds. The bioextracts market has grown significantly in recent decades, facilitating the shift toward a bio-centric economy. It was the first study on optimizing extraction techniques for <i>Costus pictus</i> rhizomes and their modeling by “response surface methodology (RSM)” and “artificial neural network (ANN).” Dried <i>C. pictus</i> rhizomes were extracted using water by “microwave-assisted extraction (MAE),” “solvent extraction,” “ultrasound-assisted extraction (UAE)” and “Soxhlet extraction,” and UAE extracts demonstrated better phenolics and flavonoid contents with significant antioxidant properties. “Fourier transform infrared (FTIR) spectroscopy” results justified the preponderance of UAE extracts. “Central composite design (CCD)” in RSM was utilized to ameliorate the extraction efficacy of UAE extracts. Extraction was also modeled using an ANN, and optimal parameters were determined at a 1:20 (w/v) sample-to-solvent ratio, 3 min of extraction and 10 s:10 s pulsing. This extract exhibited optimum antioxidant properties: DPPH radical scavenging assay (10.112 ± 0.09 µg/mL), ABTS cation decolorization assay (127.368 ± 0.025 µg/g), ferric reducing antioxidant power assay (686.139 ± 0.025 mM/g) and phosphomolybdate assay (16.627 ± 0.01 mg/g). The extracts contained 184.321 ± 0.07 mg/g and 276.103 ± 0.01 mg/g of phenolic and flavonoid contents, respectively. The efficacy of RSM and ANN was compared based on statistical indicators, and ANN had better predictability. Liquid chromatographic analysis results revealed the occurrence of phenolic acids and flavonoids. Therefore, green extraction of <i>C. pictus</i> rhizome with water through UAE promises sustainable utilization of this medicinal plant in pharmaceutical and food formulations.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"3121 - 3142"},"PeriodicalIF":2.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930181","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":"Silver nanoparticle synthesis using neem leaf extract and its conjugation to fluconazole for tomato early blight treatment","authors":"Kiran K. Mirajkar,&nbsp;S. B. Sadashiva,&nbsp;Ibrahim Ahmed Shaikh,&nbsp;Basheerahmed Abdulaziz Mannasaheb,&nbsp;Veena S. More,&nbsp;F. N. Niyonzima,&nbsp;G. S. Latha,&nbsp;Sunil S. More,&nbsp;Uday M. Muddapur,&nbsp;Aejaz A. Khan,&nbsp;Amal Bahafi,&nbsp;S. M. Shakeel Iqubal,&nbsp;Basim H. Asghar","doi":"10.1007/s11696-025-03995-9","DOIUrl":"10.1007/s11696-025-03995-9","url":null,"abstract":"<div><p>Tomato is a vital vegetable ranked 2nd after <i>Solanum tuberosum</i>. It may be affected by the early blight caused by <i>Alternaria solani</i>, resulting in crop yield reduction. This investigation was conducted to check the efficacy of conjugated silver–fluconazole nanoparticles in combating early blight in tomatoes<i>.</i> Silver nanoparticles (AgNPs) were synthesized by using the leaf extract of <i>Azadirachta indica</i>. Fluconazole nanoparticles (FLZ-NPs) were developed by the antisolvent precipitation method. AgNPs were conjugated to FLZ-NPs. Silver, fluconazole, and conjugated silver–fluconazole nanoparticles were identified and characterized based on shape, morphology, and size with a scanning electron microscope, UV–visible spectrophotometer, X-ray diffraction, and particle size analyzer. Both silver and conjugated nanoparticles had spherical shapes and were crystalline, but with varying sizes of 64.4 and 95.6 nm, respectively. Tomato seedlings were artificially infected with <i>A. solani</i> and treated with various amounts of AgNPs, FLZ-NPs, and AgNPs–FLZ-NPs. Post-7 days of treatment, the amounts of total reducing sugars, total chlorophylls, total phenols, peroxidase, catalase, peroxidase, glutathione reductase, phenylalanine ammonia-lyase, and superoxide dismutase were quantified. The conjugation increased the efficacy of fluconazole drug in eradicating the early blight in tomatoes as an important elevation in all the above tested biochemical parameters was noticed. It also showed better results than its individual application. This overall augmentation of biochemical aspects has a vital role in the defense mechanism of plants against early blight infection. Therefore, the designed Ag–FLZ nanoparticles can be utilized to combat the early blight infection on tomato plants caused by <i>A. solani</i>.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"3143 - 3155"},"PeriodicalIF":2.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930182","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 and physicochemical characterization of lanthanide complexes coordinated with spiropyran derivatives","authors":"Jorge Fernandes Z. Netto,&nbsp;Flávio B. Miguez,&nbsp;Nathália E. N. Mendonça,&nbsp;Olívia B. O. Moreira,&nbsp;Marcone A. L. de Oliveira,&nbsp;Luiz F. C. de Oliveira,&nbsp;Roberto S. Nobuyasu,&nbsp;Frederico B. De Sousa","doi":"10.1007/s11696-025-03990-0","DOIUrl":"10.1007/s11696-025-03990-0","url":null,"abstract":"<div><p>Among many molecules, spiropyran derivatives are still a target of interest for various research fields due to the distinctive physicochemical properties of their isomers in response to a variety of triggers, including light irradiation and solvent–solute interaction. Herein, 14 coordination complexes (LnMC) using the lanthanide ion series (from La³⁺ to Lu³⁺, excluding the Pm ion) were coordinated with a spiropyran derivative (SPCOOH—l-(b-carboxyethyl)-3′,3′-dimethyl-6-nitrospiro(indoline-2′,2[2H-1]benzopyran). The ligand binding to these metal ions was achieved in organic solvent solution, using UV radiation to precipitate the complex. These complexes were characterized using electronic and spectrometric techniques, revealing that more than one structure can be obtained for the same metal ion by coordinating two or three SPCOOH in the lanthanide ion. The photochromic properties of these complexes were evaluated using electronic spectroscopy, with absorption maxima wavelengths ranging from 463 to 479 nm. The emission results showed no significant wavelength variation for most of the ions (ranging from 560 to 578 nm), suggesting that data emission is primarily dependent on the merocyanine isomer. The solvatochromic data exhibited a strong linear correlation for these LnMC complexes using 1-propanol, compared to other alcohols tested.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"3097 - 3106"},"PeriodicalIF":2.2,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929974","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":"Performance study of bamboo activated carbon and RuO2 nanocomposite electrode material for supercapacitor applications in KOH electrolyte","authors":"K. M. Ajay,&nbsp;M. N. Dinesh,&nbsp;Syed Khasim,&nbsp;M. N. Somashekar,&nbsp;C. R. Ravikumar,&nbsp;H. C. Ananda Murthy","doi":"10.1007/s11696-025-03986-w","DOIUrl":"10.1007/s11696-025-03986-w","url":null,"abstract":"<div><p>This study investigates the electrochemical properties of pure bamboo activated carbon (pure BAC), and its nanocomposite used as a electrode materials in supercapacitor applications. BAC was synthesized using a two-step potassium hydroxide (KOH) activation process under a nitrogen atmosphere, resulting in an enhanced surface area and increased porosity. X-ray diffraction (XRD) analysis revealed crystallinity percentages of 75.31% for pure BAC and 86.87% for the BAC nanocomposite. The BAC nanocomposite demonstrated improved conductivity compared to pure BAC. From this scanning electronic microscopy (SEM) image at depth of 100 μm, it is found that BAC has abundant pores represented by thick pore walls and circular pores. This image reveals the porous nature of BAC. The ruthenium oxide (RuO₂)nanoshells were linked, resulting in porous surface morphology. Cyclic voltammetry (CV) measurements indicated that the BAC nanocomposite achieved a specific capacitance of 241.59 F/g, compared to 146.78 F/g for pure BAC at a scan rate of 2 mV/s. In terms of capacitance retention, pure BAC exhibited 74.70% capacitance retention, while the BAC nanocomposite achieved 82.49% after 2500 cycles. These results highlight the potential of BAC and its nanocomposite as promising, sustainable electrode materials for advanced supercapacitor applications.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"3039 - 3050"},"PeriodicalIF":2.2,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929976","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":"Mannose-modified ZnO particles for controlled Zn2+ release as potential drug carriers","authors":"Anna Piasek,&nbsp;Halyna Kominko,&nbsp;Michał Zielina,&nbsp;Marcin Banach,&nbsp;Jolanta Pulit-Prociak","doi":"10.1007/s11696-025-03984-y","DOIUrl":"10.1007/s11696-025-03984-y","url":null,"abstract":"<div><p>In this study, ZnO particles of micro- and nanometer sizes were synthesized in a high-pressure reactor and modified with mannose for potential use as drug carriers in cancer therapy. The particles, confirmed as ZnO by XRD and FT-IR analyses, exhibited sizes ranging from 45 to 1834 nm, with optimal sizes of 20–800 nm suitable for passive transport through intercellular spaces in tumor tissues. Morphological analyses revealed nanorods and nanoflakes, with nanoflakes forming groove-like pores, as shown by BET isotherms. The zeta potential ranged from 14.2 to 27.9 mV, indicating a positive surface charge, favorable for interaction with negatively charged tumor cells. The mannose coating inhibited Zn²⁺ release, with the optimal mannose-to-ZnO molar ratio of 0.02 achieving Zn²⁺ concentrations as low as 1.92–2.35 mg/mL after one hour, significantly lower than the reference sample, which released 5.30 mg/mL at 30 min and 3.21 mg/mL at 60 min. A 2:1 ratio of precipitating agent to zinc precursor further minimized ion release and enhanced particle stability. Mannose proved to be an effective surface modifier due to its low cost, non-toxicity, biodegradability, and ability to improve the safety profile of the nanoparticles. These properties make the modified ZnO particles promising candidates for safe and efficient drug delivery systems in targeted cancer therapies.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"3007 - 3021"},"PeriodicalIF":2.2,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929975","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":"Augmenting nisin antibacterial activity: in-vitro analysis with 1-alkyl-1-methylpyrrolidin-1-ium bromide","authors":"Juhi Saraswat,&nbsp;Rajan Patel","doi":"10.1007/s11696-025-03972-2","DOIUrl":"10.1007/s11696-025-03972-2","url":null,"abstract":"<div><p>Building on our earlier research, this study explores the improvement of the antibacterial activity of nisin (NIS) in the presence of long-range pyrrolidinium-based ionic liquids with Br⁻ counter ions, similar to those previously reported with NTF₂⁻. Our results demonstrate a notable enhancement in the antibacterial activity of NIS with ILs containing Br⁻ ions against <i>Escherichia coli (E. coli)</i>, highlighting a discovery of their synergistic effects as NIS alone is found to be ineffective against <i>E. coli</i>. Additionally, a similar experiment against <i>Staphylococcus aureus (S. aureus)</i> showed increased efficacy of NIS in the presence of ILs. Flow cytometry and confocal microscopy analyses revealed that NIS-IL conjugates disrupt the membranes of both <i>E. coli</i> and <i>S. aureus</i>. We also performed an in-depth analysis of the complex formation between ILs and NIS using molecular docking, surface tension measurements, UV–vis spectroscopy, and dynamic light scattering, confirming strong interactions between the components. Furthermore, CD spectroscopy confirmed the stability of the complex, and hemocompatibility assays verified its compatibility with human serum albumin.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"2861 - 2872"},"PeriodicalIF":2.2,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929972","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":"Phytochemistry of Lotus corniculatus flowers: a new and efficient method for determination of bioactive compounds by LC–ESI–MS/MS and a novel potentiometric PVC membrane sensor for the evaluation of antioxidant activity","authors":"Ramazan Erenler,&nbsp;Ilyas Yıldız,&nbsp;Mehmet Nuri Atalar,&nbsp;Ibrahim Demirtas,&nbsp;Ibrahim Hosaflioglu,&nbsp;Mehmet Hakki Alma","doi":"10.1007/s11696-025-03981-1","DOIUrl":"10.1007/s11696-025-03981-1","url":null,"abstract":"<div><p>Natural products play an essential role in food and pharmaceuticals. Quantification of bioactive compounds in plants is essential for the drug development process. Moreover, the presentation of the antioxidant effects of plants gains great interest for their therapeutic effect. A new and efficient technique was advanced for the determination of bioactive compounds in the methanol extract of <i>Lotus corniculatus</i> flowers (MLCF) by Liquid chromatography electrospray ionization tandem mass spectrometry (LC–ESI–MS/MS). A potentiometric polyvinyl chloride (PVC) membrane sensor was progressed for the evaluation of 2,2-Diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity and total phenolic content of MLCF<i>.</i> Isoquercitrin (200.8 µg/g extract), quercetin-3-<i>D</i>-xyloside (189.1), kaempferol-3-glucoside (35.9), coumarin (16.3), salicylic acid (5.3), quercetin (2.51), fisetin (0.81) were detected as major products among the 39 standards. DPPH free radical scavenging effect and total phenolic content of MLCF were determined by potentiometric PVC membrane sensor, and MLCF inhibited the DPPH^• with a value of 71.4%. In addition, the total phenolic content was determined to be 228.6 ± 0.05 mg gallic acid eq/g extract. <i>Lotus corniculatus</i> leaves could be a significant source of isoquercitrin, and this plant can be accepted as a good antioxidant agent.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"2975 - 2982"},"PeriodicalIF":2.2,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930156","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":"Evaluating phytochemicals as SARS-CoV-2 papain-like protease inhibitors: a docking, ADMET and molecular dynamics investigation","authors":"Padmika Madushanka Wadanambi,&nbsp;Uthpali Mannapperuma,&nbsp;Nimanthi Jayathilaka","doi":"10.1007/s11696-025-03968-y","DOIUrl":"10.1007/s11696-025-03968-y","url":null,"abstract":"<div><p>The emergence of new severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) variants necessitates the urgent search for antiviral therapies despite the availability of vaccines and approved antiviral drugs indicated for the treatment of COVID-19. Targeting SARS-CoV-2 papain-like protease (SC2-PL^pro) is a therapeutic strategy for new drug development due to its dual role in viral replication and host innate immunity suppression. Thus, this study aimed to explore potential phytochemical inhibitors against SC2-PL^pro from a constructed phytochemical library along with two positive controls using virtual screening methods. Molecular docking was employed to calculate binding affinity of each compound within the S3/S4 binding pocket of SC2-PL^pro. Based on the docking results, three phytochemicals were subjected to molecular docking with SARS-CoV-2 variants and non-covalent interaction analysis utilizing the Discovery Studio Visualizer software. Further, their pharmacokinetics and toxicity descriptors were evaluated using molinspiration, pkCSM and StopTox web servers. The best docked protein–ligand complexes were subjected to molecular dynamics (MD) simulation for 100 ns. Among all tested phytochemicals, hirsutenone, broussoflavan A and broussochalcone A demonstrated the strongest binding affinity (− 8.23, − 8.13, and − 7.78 kcal/mol) and the lowest inhibition constant (920.39 nM, 1.1 µM, and 1.97 µM) toward the binding pocket of SC2-PL^pro. In silico pharmacokinetics and toxicity predictions showed these three compounds to be water-soluble, non-mutagenic, non-hepatotoxic, and biologically safe. MD simulations confirmed the stability of the broussoflavan A and broussochalcone A complexes, while hirsutenone displayed lower stability. Therefore, broussoflavan A and broussochalcone A show promise as lead compounds for further drug discovery efforts against COVID-19.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"2801 - 2821"},"PeriodicalIF":2.2,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930157","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}