Chemical Papers最新文献

{"title":"Mn(III)-tris(benzoylacetonate) complex exhibiting a static rotational disorder: synthesis, crystal structure, magnetic properties, and DFT computations","authors":"Abdenour Guerraoui,&nbsp;Meriem Goudjil,&nbsp;Mauro Perfetti,&nbsp;Marrigje Marianne Conradie,&nbsp;Jeanet Conradie,&nbsp;Hamza Athmani,&nbsp;Samuele Ciattini,&nbsp;Amel Djedouani","doi":"10.1007/s11696-025-04539-x","DOIUrl":"10.1007/s11696-025-04539-x","url":null,"abstract":"<div>\u0000 \u0000 <p>The mixture of manganese acetates and the asymmetrical benzoylacetone ligand (bzacH) crystallized into a monomeric Mn(III)-tris(benzoylacetonato) complex, [Mn(bzac)₃]. The crystal structure of [Mn(bzac)₃] revealed a static rotational disorder, where half [Mn(bzac)₃] molecule adopts the Λ configuration and the other is in the Δ configuration. Both molecules are <i>mer</i>-isomers, exhibiting Jahn-Teller elongation along two opposing Mn–O–CMe bonds (<i>mer</i>-Me-Me). [Mn(bzac)₃] was further characterized by IR spectroscopy, thermogravimetric analysis (TGA/DTA), magnetic susceptibility measurements, UV-Vis spectroscopy, Hirshfeld surface analysis and Density functional theory (DFT) calculations. The Hirshfeld surface analysis, complemented by 2D fingerprint plots, confirms the presence of significant intermolecular interactions, including H···H, H···O, H···C hydrogen bonding, and C—H···π stacking interactions. Magnetic measurements reveal a high-spin Mn(III) center with an <i>S</i> = 2 state with relevant Zero-Field Splitting (<i>D</i> = -4.50 cm⁻¹, <i>g</i> = 2.00) and slow magnetization relaxation at low temperatures. DFT calculations support the experimentally observed high-spin state of [Mn(bzac)₃] and provide insights into its electronic structure. HOMO analysis suggests that the Jahn-Teller elongation along the axial Mn–O bonds arises from electrostatic interactions between the Mn 3<i>d</i>_<i>z</i>² orbital and the <i>p</i>_<i>z</i> orbitals of the axial oxygen atoms, leading to the energetic stabilization of the HOMO relative to the <i>d</i>_{<i>x</i>²−<i>y</i>²} LUMO. DFT also identifies four possible Jahn-Teller elongation isomers: one facial (<i>fac</i>) and three meridional (<i>mer</i>) forms. Among these, the experimentally observed <i>mer</i>-Me-Me isomer becomes increasingly favorable at elevated temperatures.</p>\u0000 </div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2661 - 2679"},"PeriodicalIF":2.5,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752494","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":"Exploring phenothiazine derivatives: green synthesis, computational modelling, and experimental validation for breast cancer therapy","authors":"C. S. Sreelekshmi,&nbsp;Shiny P. Laila,&nbsp;B. Arunkumar,&nbsp;V. S. Vishnu,&nbsp;K. S. Sandhya,&nbsp;Praveen Kumar,&nbsp;Pooja P. Rajan,&nbsp;P. R. Kavitha Rani,&nbsp;Annette Fernandez","doi":"10.1007/s11696-025-04543-1","DOIUrl":"10.1007/s11696-025-04543-1","url":null,"abstract":"<div><p>Hydroxynaphthoquinones are a class of naphthoquinone derivatives containing one or more hydroxyl groups which parade diverse bioactivities, including anticancer effects. Taking into consideration of this aspect, three novel heterocyclic phenothiazine derivatives of the naturally occurring hydroxynaphthoquinones namely Plumbagin (1a), Juglone (1b) and Lawsone (1c) were synthesized using ultrasound irradiation method, a green chemistry method. The derivatives 1-Hydroxy-6-methyl-5H-benzo[a]phenothiazin-5-one (2a), 1-Hydroxy-5H-benzo[a]phenothiazin-5-one (2b) and 6-((2-Mercaptophenyl)amino)-5H-benzo[a]phenothiazin-5-one (2c) were characterized using various spectral techniques and single crystal studies. The present study also focuses on a comprehensive comparison of in silico study with estrogen receptor protein (Estradiol) with in vitro pharmacological studies in MCF-7 cell lines. Molecular docking studies in Estradiol protein proved that the compounds showed a good inhibition towards the aforesaid protein that induces cancer. The nature of activity of compounds in normal cell lines were tested to ascertain the toxicity of the said compounds. In silico molecular docking and molecular dynamic simulation techniques were also conducted to identify superior candidates for further investigation. In vitro results from breast cancer cell lines, revealed that from among the derivatives, 2b possess the highest activity in MCF-7, with lower LC₅₀ value of 16.59 µg/mL and is comparable with LC₅₀ of standard drug Doxorubicin. All derivatives were further explored for in vitro cytotoxicity testing in normal L929 cell lines (fibroblast). 2b had a lower toxicity compared to that of Doxorubicin. The compounds were subjected to antimicrobial activity against <i>Staphylococcus aureus</i> and <i>Klebsiella pneumoniae</i> indicated that 2b exhibited better activity against both. Thus, the compound 2b may serve as a lead molecule in future investigations related to drug discovery.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2681 - 2699"},"PeriodicalIF":2.5,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752433","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 review on impact of eco-conscious materials and processes on the photovoltaic performance of solar cells","authors":"Arushi Upneja,&nbsp;Kirandeep Kaur,&nbsp;Nidhi Gupta","doi":"10.1007/s11696-025-04476-9","DOIUrl":"10.1007/s11696-025-04476-9","url":null,"abstract":"<div><p>This review examines the impact of eco-conscious materials and sustainable fabrication processes on the photovoltaic performance of dye-sensitized solar cells. Emphasizing the integration of green chemistry principles, it explores environmentally friendly approaches such as the green synthesis of semiconductor materials like zinc oxide, the utilization of biodegradable and renewable solvents, and the incorporation of natural dyes derived from plant sources. The Green synthesis approach is discussed in it as a effective strategies to minimize environmental hazards by eliminating toxic reagents and reducing energy consumption. Likewise, the use of biodegradable solvents offers a safer and more sustainable alternative to conventional organic solvents during DSSC fabrication. Natural dyes, owing to their renewability and biodegradability, are highlighted as viable substitutes for synthetic dyes, contributing to the overall eco-friendly design of solar cells. The review further analyzes how these sustainable materials and processes influence key photovoltaic parameters, including efficiency, stability, and energy conversion performance. By integrating eco-conscious materials and green fabrication methods, this study underscores the significant potential of sustainable innovations in advancing cleaner, safer, and more environmentally responsible solar energy technologies.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 2","pages":"1095 - 1120"},"PeriodicalIF":2.5,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147561892","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":"Two-step, low-cost and biocompatible removal of hexavalent chromium using yerba mate (Ilex paraguariensis) and montmorillonite-rich bentonite","authors":"Nicolás Arencibia,&nbsp;Cintia B. Contreras,&nbsp;Diego G. Lamas,&nbsp;Rich Crane,&nbsp;Marta I. Litter,&nbsp;Jose L. Marco-Brown","doi":"10.1007/s11696-025-04551-1","DOIUrl":"10.1007/s11696-025-04551-1","url":null,"abstract":"<div><p>Due to its widespread occurrence, potent ecotoxicity, environmental persistence, and bioaccumulation potential, aqueous Cr contamination remains a major global concern. Herein a novel two-step, low-cost and biocompatible process for removing Cr from polluted water was proposed which comprises an initial Cr(VI) to Cr(III) reduction step using an aqueous yerba mate (<i>Ilex paraguariensis</i>) extract (YM), which contains high polyphenol concentrations, followed by a second Cr(III) removal step using montmorillonite-rich bentonite (MMT), a phyllosilicate mineral belonging to smectite group that has a high adsorption capacity. The solution obtained after the first step was analysed by UV–visible spectrophotometry and the solid obtained after the second step was analysed by X-ray diffraction (XRD) using a Small-Angle X-ray Scattering (SAXS) instrument and by infrared Fourier transform (FTIR) spectroscopy. Batch experiments using a starting Cr(VI) concentration of 10 mg L⁻¹, and optimised via response surface methodology, showed that optimal conditions were pH 3.0 and a YM/Cr(VI) = 0.600 for the first step, achieving 98% Cr(VI) reduction within 150 min, with 1.91 g L⁻¹ MMT for the second step, resulting in 80% Cr(III) removal within 120 min. Analysis of residues using UV–vis spectrophotometry, XRD and FTIR suggested the formation of aqueous complexes between Cr(III) and the oxidation products of YM by Cr(VI) and the adsorption of those complexes and Cr(III) into the interlaminar region and external surface of MMT by the formation of surface complexes. Overall, the results demonstrate YM-MMT as highly effective, and low-cost biogenic sorbent for chromium removal from acidic waters.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2785 - 2801"},"PeriodicalIF":2.5,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752580","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":"Quality control of traditional Chinese medicinal formulations","authors":"Dipak Thikar,&nbsp;Gaurav Gopal Naik,&nbsp;Vijay A. Jagtap","doi":"10.1007/s11696-025-04548-w","DOIUrl":"10.1007/s11696-025-04548-w","url":null,"abstract":"<div><p>Ensuring the uniformity, effectiveness, and safety of traditional Chinese medicine formulations is largely dependent on quality control. This paper looks at the methodologies adopted when quality assessing Traditional Chinese Medicine Formulations against the backdrop of the use of standardization in recognizing active components. The effectiveness of the quantitative analysis of multicomponent single marker approach, which is based on several chromatographic techniques such as Ultra high-performance liquid chromatography and High Performance Liquid Chromatography, in analyzing complex herbal mixtures is highlighted. The study also discusses the challenges faced in the quality control processes, which include variability in raw materials and the need for comprehensive regulatory frameworks. This review attempted to strengthen the acceptability of Traditional Chinese Medicinal Formulations and promote its incorporation into the contemporary healthcare system by fusing traditional knowledge with analytical approach.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2113 - 2135"},"PeriodicalIF":2.5,"publicationDate":"2025-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752460","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":"Sustainable heavy metal removal: optimization of adsorption onto oxidized brewery spent grains via response surface methodology","authors":"Çiğdem Ay","doi":"10.1007/s11696-025-04549-9","DOIUrl":"10.1007/s11696-025-04549-9","url":null,"abstract":"<div><p>Using inexpensive, sustainable adsorbents, including industrial agricultural waste, to remove heavy metals from wastewater treatment is of great interest, as it presents a major environmental problem. The adsorption capacity of brewery-spent grains (BSG) for copper(II) ions (Cu(II)) was examined in this study and was found to increase by oxidation (O@BSG) from 32.51 to 74.48 mg g⁻¹. The adsorption process was optimized using the Box-Behnken design (BBD), and the highest adsorption capacity (30.21 mg g⁻¹) was obtained at pH 5.57, 22.44 mg O@BSG, and 156.98 mg L⁻¹ initial Cu(II) ion concentration. A quadratic mathematical model was formulated to predict the responses. The analysis of variance (ANOVA) demonstrated a significant impact of pH on the adsorption of Cu(II) ions. The models that best describe the adsorption process were pseudo-second-order kinetics and the Langmuir isotherm model. The monolayer adsorption capacity was 69.26 mg g⁻¹. The thermodynamic analysis indicated that the process is spontaneous and endothermic, as well as an increase in disorder at the solid-liquid interface. In conclusion, O@BSG was shown to have significant potential as an economical, efficient, and sustainable adsorbent for Cu(II) removal.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2755 - 2774"},"PeriodicalIF":2.5,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752579","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":"Unveiling the mechanism of genistin from Glycine max against breast cancer using computational approaches","authors":"Luong Trong Vu,&nbsp;Dung Tri Bui,&nbsp;Tan Quang Tu,&nbsp;Yen Thi Hai Nguyen,&nbsp;Quan Huu Nguyen,&nbsp;Hung Duc Nguyen,&nbsp;Lien Thi Kim Vu,&nbsp;Mau Hoang Chu","doi":"10.1007/s11696-025-04558-8","DOIUrl":"10.1007/s11696-025-04558-8","url":null,"abstract":"<div><p>Breast cancer, a leading cause of morbidity and mortality in women, demands innovative therapeutic solutions. Genistin, an isoflavonoid derived from <i>Glycine max</i>, exhibits promising cytotoxicity against MCF-7 cells; however, its molecular interactions remain unclear. This study investigates the anti-breast cancer mechanisms of genistin using network pharmacology and computational approaches. Through integrated bioinformatics databases, 102 shared targets were identified, with hub genes (TNF, AKT1, SIRT1) elucidated via STRING and Cytoscape protein–protein interaction networks. GO and KEGG analyses highlighted genistin’s modulation of apoptosis and PI3K-Akt pathways. Molecular docking revealed that genistin has a strong binding affinity to SIRT1 (− 10.72 kcal/mol), compared to sirtinol (− 10.56 kcal/mol). Key interactions at Asp272 and His363 enhance active-site stability and specificity, which are critical for modulating tumor cell survival. Molecular dynamics simulations, running for 100 ns, confirmed the stability of genistin-SIRT1, supporting robust binding to SIRT1. MMGBSA analysis showed genistin-SIRT1’s superior binding free energy (− 26.61 kcal/mol) compared to sirtinol (− 20.75 kcal/mol), driven by enhanced van der Waals and electrostatic forces. DFT calculations indicated that genistin has greater chemical stability (ΔE: 10.9274 eV) compared to sirtinol (9.3543 eV). ADMET profiling confirmed genistin’s favorable pharmacokinetics, including non-mutagenicity, low hepatotoxicity, and steady clearance, despite reduced intestinal absorption compared to sirtinol. Genistin exhibited minimal toxicity and high bioactivity, positioning it as a potential candidate for breast cancer therapy via SIRT1 regulation. These findings provide a basis for future in vitro and in vivo studies to refine the therapeutic application of genistin.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2877 - 2897"},"PeriodicalIF":2.5,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752582","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":"Face-degree and reverse-degree topological indices for quantitative structure property predictions of benzenoid hydrocarbons","authors":"Micheal Arockiaraj,&nbsp;Thirsha Rajendran,&nbsp;Krishnan Balasubramanian","doi":"10.1007/s11696-025-04399-5","DOIUrl":"10.1007/s11696-025-04399-5","url":null,"abstract":"<div><p>Benzenoid hydrocarbons, ubiquitous members of polycyclic aromatic hydrocarbons, are of significant interest because of their applications in various fields, ranging from toxicological to environmental science. The intriguing nature of aromaticity combined with its importance in predictive carcinogenicity models has created a compelling need for the development of quantitative models for predicting its physicochemical properties. This study introduces topological indices that consider the faces of molecular structures, their associated bond degrees, and generalized reverse degrees. By incorporating these parameters, we aim to develop a newer approach for the prediction of molecular properties by taking into peripheral structural features of the molecular structures composed of benzene rings. We have developed QSPR models using the face indices using a dataset of 79 benzenoid hydrocarbons to predict key physicochemical properties, including boiling points, flash points, retention indices, polarizabilities, heat capacities, enthalpies of vaporization, molar refraction indices, and log P. Furthermore, we validated these models using the leave-one-out cross-validation method, demonstrating strong linear correlations with the studied properties. We also point out that the intriguing face index reported in the literature is the same as a particular case of degree-based indices.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 1","pages":"377 - 402"},"PeriodicalIF":2.5,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147340646","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 characterization of aluminium metal–organic framework (Al-MOF) and its functionalization with fluorescein (FL@Al-MOF) for heavy metal ion sensing","authors":"Anuj Kukreti,&nbsp;Archana Thakur","doi":"10.1007/s11696-025-04557-9","DOIUrl":"10.1007/s11696-025-04557-9","url":null,"abstract":"<div><p>This study describes the synthesis and characterization of aluminium metal‒organic framework (Al‒MOF) using trimesic acid and succinic acid linkers and fluorescein functionalized aluminium metal‒organic framework (FL@Al-MOF) as sensor for heavy metal ion detection. The structure, crystallinity, porosity and thermal stability of the synthesized Al-MOF were confirmed by employing FT-IR, HR-TEM, PXRD, FE-SEM, EDX, XPS, BET, and TGA analyses. FL@Al-MOF, the functionalized Al-MOF using Fluorescein (FL) as a luminescent guest was done via post-synthetic modification. The FL@Al-MOF showed high sensitivity and strong fluorescence quenching toward heavy metal ions, namely Pb²⁺, Cd²⁺, and Hg²⁺. With detection capabilities ranging from 0.05 µM to as low as 0.002 µM at room temperature, fluorescence quenching studies demonstrated a significant and concentration-dependent indicated sensitivity and selectivity of response. The LOD (Limit of Detection) and LOQ (Limit of Quantification) data FL@Al-MOF for Hg²⁺ ions. This study highlights synthesis and characterization of aluminium metal-organic framework (Al-MOF) and its functionalization with fluorescein (FL@Al-MOF) for heavy metal ion sensing. This research reports a promising metal–organic framework-based sensor with potential uses in environmental applications and remediation for the trace-level detection of heavy metal contaminants.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 3","pages":"2851 - 2876"},"PeriodicalIF":2.5,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147752503","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":"Computational molecular dynamics unveils polyphenolic luteolin and pedalitin as promising scaffolds targeting MPS1/TTK kinase for developing novel cancer therapeutics","authors":"Nilay Singh,&nbsp;Ashutosh Pal,&nbsp;Deepak Rana,&nbsp;Promila Sharma,&nbsp;Ashish Thapliyal,&nbsp;Debasis Mitra","doi":"10.1007/s11696-025-04488-5","DOIUrl":"10.1007/s11696-025-04488-5","url":null,"abstract":"<div>\u0000 \u0000 <p>The spindle assembly checkpoint (SAC) relies on the recruitment of monopolar spindle 1 (MPS1) kinase to kinetochores to ensure proper chromosome spindle attachments before anaphase. MPS1/TTK has emerged as a promising target for cancer therapy, highlighting the need for novel inhibitors with improved efficacy and reduced toxicity. This study explored the use of nature-derived polyphenols as potential inhibitors of MPS1/TTK kinase using in silico screening. Initially, 17 bioactive polyphenolic compounds with known kinase inhibitory activities were evaluated for drug-likeness based on Lipinski’s parameters. Molecular docking against the MPS1/TTK kinase was performed to assess the binding modes and energies in comparison to the known inhibitor BAY-1217389. Top hits with favourable docking scores were further analysed for ADME properties, bioactivity, molecular dynamics simulations, and binding free energy calculations. Through this comprehensive approach, two polyphenolic compounds, luteolin and pedalitin, were identified as promising inhibitors of MPS1 kinase. Molecular dynamics simulations revealed binding free energies of − 33.48 ± 1.08 kcal/mol and − 24.91 ± 2.70 kcal/mol for luteolin and Pedalitin, respectively. Principal component analysis demonstrated that the MPS1-Pedalitin complex explored a highly rigid conformational space, while the MPS1-luteolin complex exhibited greater structural flexibility and protein expansion. These findings suggest that luteolin and pedalitin possess favourable structural and pharmacological properties, making them promising compounds for the development of novel anti-cancer agents. These natural polyphenolic compounds warrant further experimental validation as potential candidates for anticancer drug development through the inhibition of mitotic MPS1/TTK kinase. This computational pipeline will pave the way for the identification of novel chemotypes targeting MPS1, potentially advancing targeted cancer treatment options.</p>\u0000 </div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"80 2","pages":"1769 - 1802"},"PeriodicalIF":2.5,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147560457","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}