Bioinorganic Chemistry and Applications最新文献

{"title":"Synthesis, Topological, and Biological Studies of a Novel One-Dimensional Hg(II) Coordination Polymer With Antibacterial and Anticancer Potentials.","authors":"Shekufeh Alaei, Khosro Mohammadi, Payam Hayati, Somayyeh Gharibi, Arezoo Khoradmehr, Zeinab Asen, Jan Janczak, Eugeny V Alexandrov","doi":"10.1155/bca/2319593","DOIUrl":"10.1155/bca/2319593","url":null,"abstract":"<p><p>A novel one-dimensional mercury coordination polymer (CP), identified as [(μ₂-Cl)(Ina)Hg(μ₃-Cl)Hg(μ₂-Cl)₂(Ina)]_n (<b>1</b>) (where Ina represents isonicotinic acid or 4-pyridinecarboxylic acid), was synthesized via the interaction of isonicotinic acid with mercury(II) salt. This synthesis was achieved through two distinct experimental approaches: layering methods for the formation of single crystals (<b>1</b>) and sonochemical irradiation for the production of nanostructures (<b>1</b>'). The structural characterization of (<b>1</b>) was performed using X-ray diffraction and crystallography techniques. Further characterization involved a range of methods, including X-ray powder diffraction (XRD), infrared (IR) spectroscopy, scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and Hirshfeld surface analysis (HSA). The CP of (<b>1</b>) features two types of metal centers, exhibiting coordination numbers of 5 and 6. In this structure, each mercury atom is coordinated to chlorine, nitrogen, and oxygen atoms derived from the ligands. Additionally, antibacterial properties were tested on seven Gram-positive bacteria and nine Gram-negative bacteria. Anticancer properties were tested on both OCAR3 (cancer) and VERO (normal) cells; as a result, the antibacterial and anticancer activities of nanoparticle [(μ₂-Cl)(Ina)Hg(μ₃-Cl)Hg(μ₂-Cl)₂(Ina)]_n (<b>1</b>') were evaluated, revealing that the antibacterial efficacy of the nanoparticles was comparable to that of standard antibiotics. The anticancer properties were effective in destroying cancer cells while preserving the integrity of normal cells. Consequently, both antibacterial and anticancer properties demonstrated promising results.</p>","PeriodicalId":8914,"journal":{"name":"Bioinorganic Chemistry and Applications","volume":"2026 ","pages":"2319593"},"PeriodicalIF":4.1,"publicationDate":"2026-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12859819/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146103651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Therapeutic Potential of Sodium Selenite Application for Promoting Radioactive Iodine Avidity in Papillary Thyroid Cancer.","authors":"Ji Min Oh, Ramya Lakshmi Rajendran, Prakash Gangadaran, Chae Moon Hong, Byeong-Cheol Ahn","doi":"10.1155/bca/3598919","DOIUrl":"https://doi.org/10.1155/bca/3598919","url":null,"abstract":"<p><strong>Objective: </strong>Radioactive iodine therapy is a mainstay for recurrent and metastatic differentiated thyroid cancer. However, a substantial portion of differentiated thyroid cancer patients exhibits dedifferentiation status with a lack of sodium iodide symporter functionality and expression, as well as downregulated thyroid-specific proteins and transcription factors. Eventually, this status is connected to the failure of radioactive iodine therapy with an overall poor prognosis. Selenium, an essential trace element, has antitumor, antioxidant, immunomodulatory, and antiviral activities and is required for thyroid hormone synthesis and metabolism, and it was reported that sodium selenite induces radioactive iodine uptake in thyroid tissue in rats. However, the relationship between sodium selenite and differentiation markers in differentiated thyroid cancer remains unclear.</p><p><strong>Methods: </strong>We investigated whether sodium selenite enhances radioactive iodine avidity and reinforces ¹³¹I therapeutic effects in papillary thyroid cancer cells. We also analyzed changes in selected signaling pathways and factors induced by sodium selenite treatment.</p><p><strong>Results: </strong>Sodium iodide symporter, thyroid-specific proteins, and transcription factors were upregulated by sodium selenite, increasing radioactive iodine avidity and radioactive iodine-mediated cytotoxicity in papillary thyroid cancer cells. Sodium selenite downregulated the MAPK, PI3K-AKT, and GSK-3β/β-catenin signaling pathways.</p><p><strong>Conclusion: </strong>Sodium selenite may serve as a promising adjunct to enhance radioactive iodine avidity in papillary thyroid cancer cells.</p>","PeriodicalId":8914,"journal":{"name":"Bioinorganic Chemistry and Applications","volume":"2026 ","pages":"3598919"},"PeriodicalIF":4.1,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12836042/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146091874","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Honey-Based Sodium Alginate-Polyvinyl Alcohol Hydrogel Containing Green-Synthesized Chitosan-Zinc Oxide Nanoparticles for Wound Healing.","authors":"Nahid Shahabadi, Saba Zendehcheshm, Fatemeh Khademi","doi":"10.1155/bca/9989560","DOIUrl":"10.1155/bca/9989560","url":null,"abstract":"<p><p>Chronic wounds remain a global health challenge, necessitating advanced materials and methods for effective treatment. Nanotechnology offers promising solutions by enabling innovative wound care strategies. This study presents an antibacterial hydrogel composed of polyvinyl alcohol (PVA)/sodium alginate (SA)/honey (PSH) embedded with chitosan (CH)-coated zinc oxide nanoparticles (ZnO NPs-CH). The ZnO NPs were synthesized via a green method using phytochemicals from <i>Cerasus microcarpa</i> (wild cherry) wood extract, then coated with CH to enhance antibacterial properties. These NPs were incorporated into the PSH matrix to form a novel nanocomposite hydrogel (PSH/ZnO NPs-CH). Characterization using FE-SEM, EDX, and ATR-FTIR confirmed successful integration and revealed a porous structure beneficial for water absorption and gas exchange. Swelling tests indicated controlled absorption in the ZnO NPs-CH hydrogel, suitable for exudative wounds. Antibacterial assays showed strong activity against <i>Escherichia coli</i> (<i>E. coli</i>) and <i>Staphylococcus aureus</i> (<i>S. aureus</i>). <i>In vivo</i> wound healing studies demonstrated enhanced tissue regeneration and reduced inflammation. Overall, the PSH/ZnO NPs-CH hydrogel shows promise as a multifunctional wound dressing. However, further evaluations are necessary to confirm the reliability and validity of these findings.</p>","PeriodicalId":8914,"journal":{"name":"Bioinorganic Chemistry and Applications","volume":"2025 ","pages":"9989560"},"PeriodicalIF":4.1,"publicationDate":"2025-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12745330/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145861814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Inorganic Nanoparticles Containing Plant-Derived Compounds for Kidney Treatment.","authors":"Michel Stéphane Heya, David Gilberto García-Hernández, Romario García-Ponce, Donald Fernandes","doi":"10.1155/bca/8743377","DOIUrl":"10.1155/bca/8743377","url":null,"abstract":"<p><p>Several studies have shown that many kidney diseases are associated with oxidative stress caused by factors such as changes in diet, environmental pollution, and the excessive use of medications, which contribute to cellular damage in the kidneys. This pathology, whose prevalence is increasing, presents a significant challenge for current medicine due to the multiple physiological barriers that limit the effectiveness of conventional treatments. In response to this issue, inorganic nanoparticles synthesized through green methods, using derivatives from medicinal plants as antioxidants (such as flavonoids and polyphenols, among others), have emerged as a promising therapeutic alternative. This approach not only avoids the use of toxic chemical reagents but also allows for the design of nanoparticles with specific physicochemical properties, such as size, charge, and shape, which facilitate their passage through the digestive system, evasion of the immune system, and targeted delivery to renal tissue. The objective of this study is to analyze the potential of inorganic nanoparticles as an innovative therapeutic strategy for the treatment and prevention of kidney diseases, leveraging their ability to protect the kidneys from oxidative damage caused by reactive oxygen species.</p>","PeriodicalId":8914,"journal":{"name":"Bioinorganic Chemistry and Applications","volume":"2025 ","pages":"8743377"},"PeriodicalIF":4.1,"publicationDate":"2025-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12709661/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145780069","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polydopamine-Functionalized Zinc Oxide Nanoparticles as a Root Canal Sealer: Characterization, Biological, and Physicochemical Properties.","authors":"Arul Nayagi Raj, Aditya Shetty, Lakshmi Nidhi Rao","doi":"10.1155/bca/7142405","DOIUrl":"10.1155/bca/7142405","url":null,"abstract":"<p><strong>Background: </strong>Polydopamine (PDA) exhibits superior adhesion and notable bioactive characteristics, such as antimicrobial activity and favorable biocompatibility with host tissues, while zinc oxide (ZnO) nanoparticles (NPs) have proved to provide antibacterial and remineralizing properties. Combining these benefits, PDA with ZnO NP (PDA@ZnO NP) could offer superior antimicrobial activity, adhesion, and biocompatibility, possibly making it a promising alternative to conventional sealers like AH Plus (Dentsply Sirona, Germany) and zinc oxide eugenol (ZOE) (Prevest DenPro Limited, India).</p><p><strong>Aim: </strong>An effort has been made in this study to assess and compare the physicochemical properties, sealing efficiency, antibacterial potential, and biocompatibility of PDA@ZnO NP-based root canal sealer with conventional AH Plus and ZOE sealers.</p><p><strong>Materials and methods: </strong>The PDA@ZnO NP sealer was synthesized and characterized using scanning electron microscopy (SEM), Fourier transform infrared (FTIR) spectroscopy, and zeta potential analysis. Physicochemical properties, including setting time, flow, pH, radiopacity, sealing ability, and biological properties such as biocompatibility and antibacterial property against <i>Prevotella intermedia</i>, were assessed and compared with AH Plus and ZOE sealers. The sealer penetration was evaluated using confocal laser scanning microscopy (CLSM). A comparison among the 3 groups was conducted using ANOVA and then by Tukey's honestly significant difference (HSD) test for post hoc multiple comparisons.</p><p><strong>Results: </strong>The PDA@ZnO NP sealer exhibited superior dentinal tubule penetration, enhanced adhesion, and strong antibacterial properties compared with AH Plus and ZOE; statistical tests showed significant differences among groups for sealing ability and antibacterial activity (<i>p</i> < 0.05). Cytotoxicity assays indicated that PDA@ZnO NP and AH Plus had comparable cytocompatibility (pairwise <i>p</i> > 0.05), while ZOE showed a transiently lower viability at 24 h (84.3%, <i>p</i> < 0.05 vs. control).</p><p><strong>Conclusion: </strong>The outcomes of this study highlighted that the PDA@ZnO NP sealer demonstrated superior sealing ability, enhanced dentinal tubule penetration, and favorable cytocompatibility, comparable to AH Plus and more favorable than ZOE at early timepoints. It also showed strong antibacterial efficacy and improved physicochemical properties. These findings suggest that PDA@ZnO NP sealer may serve as a promising alternative for clinical endodontic applications, potentially contributing to improved treatment outcomes and long-term success in root canal therapy.</p>","PeriodicalId":8914,"journal":{"name":"Bioinorganic Chemistry and Applications","volume":"2025 ","pages":"7142405"},"PeriodicalIF":4.1,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12707546/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145773449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Green-Synthesized Silver Nanoparticles on Mesoporous Silica-Coated Carbon Nanotubes: Enhanced Dual Antibacterial and Anticancer Efficacy.","authors":"Su-Ji Ryu, Han-Sol You, Hye-Min Kim, Hyo-Jin An, Jong-Suep Baek","doi":"10.1155/bca/9914702","DOIUrl":"10.1155/bca/9914702","url":null,"abstract":"<p><p>This study reports the synthesis and evaluation of novel nanohybrids comprising multi-walled carbon nanotubes (MWCNTs) coated with mesoporous silica CNTs (MSCNTs) to facilitate uniform silver nanoparticles (AgNPs) formation. The extract of <i>Angelica gigas</i> Nakai processed by hot-melt extrusion (HAE) was employed as a green stabilizing and reducing agent for AgNP synthesis. The resulting MSCNT formulations were comprehensively characterized by transmission electron microscopy (TEM), energy-dispersive spectroscopy (EDS) mapping, and X-ray diffraction (XRD). We investigated the influence of HAE concentration on AgNPs formation and distribution on MSCNTs and subsequently evaluated their synergistic effects against methicillin-resistant <i>Staphylococcus aureus</i> (MRSA). Antibacterial activity was assessed through minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC), alongside biofilm formation inhibition and disruption activities. Our findings revealed that higher concentrations of HAE significantly improved the uniform distribution of AgNPs on MSCNTs, leading to enhanced antimicrobial activity against MRSA. Furthermore, the MSCNT-HAE formulations effectively inhibited and disrupted MRSA biofilm formation, a key mechanism of antibiotic resistance. Beyond their antibacterial properties, the cytotoxicity of these nanohybrids was evaluated against both normal human keratinocytes (HaCaT) and triple-negative breast cancer (MDA-MB-231) cells. Further investigations into apoptosis, utilizing cell staining and flow cytometry (FACS), were conducted on MDA-MB-231 cells. The results demonstrated that the incorporation of HAE significantly enhanced the selective cytotoxic effects against cancer cells, promoting apoptosis. This research highlights the potential of green-synthesized AgNPs on MSCNTs as a promising dual-action therapeutic strategy for combating antibiotic-resistant bacterial infections and cancer.</p>","PeriodicalId":8914,"journal":{"name":"Bioinorganic Chemistry and Applications","volume":"2025 ","pages":"9914702"},"PeriodicalIF":4.1,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12707548/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145773391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Schiff Bases and Metal Complexes as Multifunctional Platforms: Bridging Bioinorganic Chemistry, Catalysis, Sensing, and Energy Applications.","authors":"Luis A Barreras-Contreras, Jonathan Moreno-Urbalejo, Iván F Chávez-Urías, Damián F Plascencia-Martínez, Diego Hernández-Martínez, Enrique F Velázquez-Contreras, Karla-Alejandra López-Gastélum, Fernando Rocha-Alonzo","doi":"10.1155/bca/8829417","DOIUrl":"10.1155/bca/8829417","url":null,"abstract":"<p><p>Schiff bases are imine derivatives widely recognized for their structural versatility and ability to coordinate transition metals, giving rise to compounds with remarkable physicochemical and biological properties. Over the last decade, numerous studies have reported their diverse applications, ranging from antimicrobial, antioxidant, and anticancer activities to roles as catalysts, fluorescent sensors, and photovoltaic materials. While previous reviews have focused on specific aspects-such as biomedical activity, catalytic transformations, or luminescent sensing-there is still a lack of an integrative perspective that connects these different areas. In this review, we provide a comprehensive analysis of recent advances in Schiff bases and their metal complexes, emphasizing their multifunctionality at the interface of bioinorganic chemistry and materials science. We highlight how metal coordination enhances biological activity, how structural design expands the scope of asymmetric catalysis, how Schiff-based fluorophores are emerging as versatile luminescent sensors, and how aromatic and metal-Schiff derivatives contribute to the development of next-generation photovoltaic devices. By offering this transversal vision, the article aims to bridge fragmented knowledge and outline future research directions to fully exploit the potential of Schiff bases in medicine, catalysis, sensing, and sustainable energy.</p>","PeriodicalId":8914,"journal":{"name":"Bioinorganic Chemistry and Applications","volume":"2025 ","pages":"8829417"},"PeriodicalIF":4.1,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12755175/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145888625","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Multifunctional Oxovanadium(V) Schiff Base Complex: Integrated Pyridoxine Sensing and Anticancer and Antimicrobial Activities.","authors":"Tahmineh Kohanfekr, Hasan Ali Hosseini","doi":"10.1155/bca/8974330","DOIUrl":"10.1155/bca/8974330","url":null,"abstract":"<p><p>The multifunctional properties of a new oxovanadium(V) complex [VO(L) (5-Cl-8-HQ)] containing a Schiff base derived from L-arginine and salicylaldehyde and 5-chloroquinolin-8-ol, were investigated in this study. The complex was characterized using elemental analysis, cyclic voltammetry, powder X-ray diffraction, as well as FTIR, UV-Vis, and ¹H NMR spectroscopies. The electrochemical function of the complex as a sensor for pyridoxine detection showed a quasireversible behavior with an electrochemical rate constant of <i>k</i> _<i>e</i>  = 0.133 s^-1 in the linear range of detection of 1.0 × 10^-8 to 1.0 × 10^-4 mol·L^-1, with a limit of detection of 4.24 × 10^-8 mol·L^-1. The complex also exhibited good activity as a potential anticancer agent in regard to the MDA-MB-231 breast cancer cell line, with IC₅₀ = 35.09 ± 0.03 μg/mL with a steep hill slope of 2.575 in the dose-response curve, suggesting a sensitive cellular response to the complex, indicating promising anticancer potential. UV-Vis spectroscopy remains the method of choice for stability studies conducted under physiological conditions. The results showed a progressive complex breakdown in the cell culture medium at 37°C over 96 h, implying that its biological activity could be a mixture of the degradation products of the complex. The complex also showed antimicrobial effects at concentrations of 10 and 20 ppm against <i>Staphylococcus aureus</i>, <i>Enterococcus faecalis</i>, and <i>Aspergillus niger</i>, with the diameter of the inhibition zone (IZ) increasing with increasing complex concentration. The combination of these electrochemical sensing properties with the dual therapeutic potential as an anticancer and antimicrobial agent places this class of vanadium complexes in a versatile position for further development in both analytical and medicinal fields.</p>","PeriodicalId":8914,"journal":{"name":"Bioinorganic Chemistry and Applications","volume":"2025 ","pages":"8974330"},"PeriodicalIF":4.1,"publicationDate":"2025-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12638153/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145586191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and Study of the Ru-Pt Heterometallic Complexes [RuCp(L) (PPh₃)-µ-dmoPTA-1κ<i>P</i>:2κ²-<i>N,N'</i>-Pt(κ²C<i>,O</i>-CH₂N(CH₃)CHO)][PtCl₄] (L = Cl, PPh₃).","authors":"Andrés Alguacil, Franco Scalambra, Adrián Puerta, Aday González-Bakker, José M Padrón, Antonio Romerosa","doi":"10.1155/bca/4247392","DOIUrl":"10.1155/bca/4247392","url":null,"abstract":"<p><p>Complexes [RuCp(PPh₃)₂(HdmoPTA)][PtCl₄] (<b>1</b>), [RuCp(PPh₃)₂-µ-dmoPTA-1κ<i>P</i>:2κ²-<i>N,N'</i>-Pt(κ² <i>C,O</i>-CH₂N(CH₃)CHO)][PtCl₄] (<b>2</b>), [RuClCp(PPh₃) (HdmoPTA)]₂[PtCl₄] (<b>3</b>), and [RuClCp(PPh₃)-µ-dmoPTA-1κ<i>P</i>:2κ²-<i>N,N'</i>-Pt(κ² <i>C,O</i>-CH₂N(CH₃)CHO)]₂[PtCl₄] (<b>4</b>) have been synthesized and characterized by NMR, IR, and crystal structure of <b>2</b> was obtained by single crystal X-Ray diffraction. Antiproliferative activity of <b>1</b> was assessed against six human solid tumor cell lines and compared to cisplatin as a standard, showing GI₅₀ values in the submicromolar range.</p>","PeriodicalId":8914,"journal":{"name":"Bioinorganic Chemistry and Applications","volume":"2025 ","pages":"4247392"},"PeriodicalIF":4.1,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12585859/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145450579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Repurposing Metal-Based Therapeutics for Human Metapneumovirus (HMPV): An Integrative Computational Approach.","authors":"Amit Dubey, Manish Kumar, Aisha Tufail, Vivek Dhar Dwivedi, Andrea Ragusa","doi":"10.1155/bca/6680612","DOIUrl":"10.1155/bca/6680612","url":null,"abstract":"<p><p>Human metapneumovirus (HMPV) is a respiratory pathogen of global concern, particularly affecting infants, the elderly, and immunocompromised individuals. Despite its prevalence, no targeted antiviral therapies are currently approved. In this study, we employed a structure-guided computational strategy to repurpose clinically approved metal-based drugs as potential HMPV inhibitors. A curated chemical library was screened against the HMPV fusion protein (PDB ID: 5WB0) using high-accuracy molecular docking, followed by molecular dynamics (MD) simulations (2000 ns), binding free energy calculations, and pharmacophore modeling. Top-ranked compounds-Auranofin, silver sulfadiazine, and gallium nitrate-exhibited superior binding affinities (ΔG_binding: -68.5 to -62.7 kcal/mol), stable protein-ligand complexes (RMSD: 2.1-2.4 Å), and consistent interaction profiles when benchmarked against known antivirals ribavirin and favipiravir. Quantum chemical descriptors derived from density functional theory (DFT) and molecular electrostatic potential (MESP) mapping confirmed their favorable electronic properties, including optimal HOMO-LUMO gaps and total energy stability. Furthermore, ADMET predictions revealed acceptable oral bioavailability, low predicted toxicity, and renal clearance profiles, though known risks such as gallium accumulation were acknowledged. This integrative study highlights the potential of repurposed metallodrugs as novel anti-HMPV agents, offering a rational and cost-effective path toward therapeutic advancement.</p>","PeriodicalId":8914,"journal":{"name":"Bioinorganic Chemistry and Applications","volume":"2025 ","pages":"6680612"},"PeriodicalIF":4.1,"publicationDate":"2025-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12552081/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145375588","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}