Artificial Cells, Nanomedicine, and Biotechnology最新文献

{"title":"Vitamin D3 loaded polycaprolactone nanoparticles enhance the expression of the antimicrobial peptide cathelicidin in macrophages.","authors":"Prince N Dlozi, Rami Ahmed, Star Khoza, Admire Dube","doi":"10.1080/21691401.2025.2499515","DOIUrl":"https://doi.org/10.1080/21691401.2025.2499515","url":null,"abstract":"<p><p>Tuberculosis (TB), primarily caused by <i>Mycobacterium tuberculosis</i>, remains a global health burden. Current antibiotic treatments are limited by adverse effects, poor adherence, and drug resistance, necessitating new therapeutic approaches. Recent studies highlight the role of vitamin D3 (VD3) in enhancing host immune responses against the mycobacterium <i>via</i> cathelicidin (an antimicrobial peptide) and autophagy activation. In this study, VD3-loaded poly-ƹ-caprolactone (PCL) nanoparticles (NPs) were synthesized to enhance cathelicidin expression in macrophages. NPs containing cholecalciferol, calcifediol, and calcitriol were synthesized using an emulsification solvent-evaporation technique. Average sizes of synthesized NPs ranged from 304.7 to 458.7 nm, with polydispersity index (PDI) and zeta potential (ZP) ranging from 0.103 to 0.257 and -17.3 to -7.47 mV, respectively. Encapsulation efficiencies were 9.68%, 10.99%, and 19.28% for cholecalciferol, calcifediol, and calcitriol, respectively. VD3-encapsulated NPs stimulated a dose-dependent increase in cathelicidin expression in THP-1 macrophages. Encapsulated calcifediol and calcitriol (100 ng/ml) induced the expression of 243.46 ng/ml ± 4.55 ng/ml and 396.67 ng/ml ± 25.24 ng/ml of cathelicidin, respectively, which was significantly higher than that induced by the free drugs. These findings suggest that NP encapsulation may offer a more efficient approach to using vitamin D3 for inducing cathelicidin expression as a host-directed treatment for TB.</p>","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"207-219"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12057764/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143966527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine learning-based integration develops a disulfidptosis-related lncRNA signature for improving outcomes in gastric cancer.","authors":"Tianze Zhang, Yuqing Chen, Zhiping Xiang","doi":"10.1080/21691401.2024.2440415","DOIUrl":"https://doi.org/10.1080/21691401.2024.2440415","url":null,"abstract":"<p><p>Gastric cancer remains one of the deadliest cancers globally due to delayed detection and limited treatment options, underscoring the critical need for innovative prognostic methods. Disulfidptosis, a recently discovered programmed cell death triggered by disulphide stress, presents a fresh avenue for therapeutic exploration. This research examines disulfidptosis-related long noncoding RNAs (DRLs) in gastric cancer, with the goal of leveraging these lncRNAs as potential markers to enhance patient outcomes and treatment approaches. Comprehensive genomic and clinical data from stomach adenocarcinoma (STAD) were obtained from The Cancer Genome Atlas (TCGA). Employing least absolute shrinkage and selection operator (LASSO) regression analysis, a prognostic model was devised incorporating five key DRLs to forecast survival rates. The effectiveness of this model was validated using Kaplan-Meier survival plots, receiver operating characteristic (ROC) curves, and extensive functional enrichment studies. The importance of select lncRNAs and the expression variability of genes tied to disulfidptosis were validated via quantitative real-time PCR (qRT-PCR) and Western blot tests, establishing a solid foundation for their prognostic utility. Analyses of functional enrichment and tumour mutation burden highlighted the biological importance of these DRLs, connecting them to critical cancer pathways and immune responses. These discoveries broaden our comprehension of the molecular framework of gastric cancer and bolster the development of tailored treatment plans, highlighting the substantial role of DRLs in clinical prognosis and therapeutic intervention.</p>","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"1-13"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142863136","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced photothermal therapy for oral cancer using benzothiadiazole-based nanoparticle-loaded hydrogels.","authors":"Zi Fu, Ling Huang, Xinyu Zhang, Zhichao Zheng, Lihong Wu, Huade Zheng","doi":"10.1080/21691401.2025.2540648","DOIUrl":"https://doi.org/10.1080/21691401.2025.2540648","url":null,"abstract":"<p><p>Recent advances in photothermal therapy (PTT) using nanoparticles (NPs), particularly benzothiadiazole-based agents, offer promising strategies for targeted cancer treatment with enhanced efficacy and reduced side effects. However, challenges such as poor stability and limited retention at the tumour site persist, necessitating the development of advanced delivery systems to optimize the effectiveness of these NPs in clinical applications. In this study, we synthesized a benzothiadiazole-based photothermal small molecule, BPD-BBTD NPs, with a median particle size of 116 nm. And subsequently incorporated them into a chitosan (CS) and hydroxyethyl cellulose (HEC) matrix to form a novel hydrogel, BPD-BBTD NPs @CS-HEC. The photothermal efficacy of both the NPs and the hydrogel against oral squamous cell carcinoma (OSCC) was further explored. The photothermal conversion efficiency of BPD BBTD NPs small molecules can reach 40%. When the concentration is 400 μg/mL, the temperature can reach 75 °C after 3 min of NIR irradiation. The hydrogel's dense network structure was designed to effectively retain heat within its matrix, thus enhancing the photothermal effect and reducing heat dissipation. Our <i>in vitro</i> experiments demonstrated that BPD-BBTD NPs significantly inhibited the proliferation and migration of OSCC cells while exerting minimal cytotoxic effects on normal cells. The survival rates of mouse fibroblasts (L929) and human oral keratinocytes (Hok) were over 80%. Mechanistic investigations indicated that under near-infra-red (NIR) light irradiation, the NPs increased the production of reactive oxygen species (ROS) in OSCC cells. This ROS upregulation further led to apoptosis in OSCC cells, primarily through the reduction of mitochondrial membrane potential, a consequence of heat stress induced by NIR irradiation. Furthermore, the anti-tumour efficacy of BPD-BBTD NPs @CS-HEC hydrogel was validated using an <i>in situ</i> mouse model of OSCC. Furthermore, the relative change rate of tumour volume before and after treatment was reduced by 94.4%. In conclusion, our findings suggest that BPD-BBTD NPs @CS-HEC hydrogels, under the activation of NIR light, represent a promising biomaterial for the targeted treatment of OSCC, offering a synergistic approach by combining PTT with localized, sustained treatment delivery.</p>","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"345-360"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144752223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Antibacterial lipid liquid crystalline nanoparticles - synthesis and optimization by central composite design.","authors":"Jakub Jagielski, Karolina Dydak, Kaja Jaskot, Dmytro Soloviov, Maciej Kozak, Grzegorz Nowaczyk","doi":"10.1080/21691401.2025.2472928","DOIUrl":"10.1080/21691401.2025.2472928","url":null,"abstract":"<p><p>The rise of antibiotic-resistant bacteria demands new antimicrobial strategies. Glyceryl monolaurate (GML) shows antibacterial activity against Gram-positive bacteria like <i>S. aureus</i> but is ineffective against Gram-negative <i>E. coli</i> due to its outer membrane. GML's limited solubility and susceptibility to bacterial lipases hinder its direct use. This study developed glyceryl monooleate (GMO) lipid liquid crystalline nanoparticles (LLCNPs) incorporating GML to enhance its stability and efficacy. Using a central composite design (CCD), an optimal GMO:GML:F127 mass ratio of 26.5:3.5:1.5 was achieved. Characterization via dynamic light scattering (DLS), small angle X-ray scattering (SAXS), and cryo-transmission electron microscopy (cryo-TEM) confirmed the formation of bicontinuous cubic phase nanoparticles (<i>Pn3m</i> space group) with hydrophobic, hydrophilic, and amphiphilic regions, enabling the incorporation of diverse agents and the presence of sponge-like nanoparticles. The optimized LLCNPs inhibited <i>S. aureus</i> growth at concentrations ≥10 µg/mL by disrupting its membrane potential but showed no activity against <i>E. coli.</i> Cytotoxicity studies indicated that GML incorporation did not significantly affect cell viability compared to pure GMO LLCNPs. This nanoparticle system offers a biocompatible solution for treating Gram-positive bacterial infections and may synergize with existing antibiotics, warranting further investigation into its mechanisms and therapeutic potential.</p>","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"69-86"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603875","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nano-haemoglobin-based oxygen carrier increases the radiosensitivity of non-small-cell lung cancer.","authors":"Changmin Liu, Yong Li, Shanhui Feng, Xiaoran Lv, Fengjuan Li, Binglou Wong, Jiaxin Liu, Chengmin Yang","doi":"10.1080/21691401.2025.2503369","DOIUrl":"https://doi.org/10.1080/21691401.2025.2503369","url":null,"abstract":"<p><p>Haemoglobin-based oxygen carriers (HBOCs) could improve the hypoxic state of non-small-cell lung cancer (NSCLC) and increase radiotherapy sensitivity. We assessed the <i>in vitro</i> effects of nano-HBOC + irradiation therapy (IR) on NSCLC cells and the <i>in vivo</i> effect on a mouse model. H385 human NSCLC cell line was used to evaluate the nano-HBOC effect + IR on the cellular partial pressure of oxygen (pO₂), cell activity and changes in reactive oxygen species (ROS) 1-2 h post-exposure. An NSCLC tumour-bearing mouse model was established to evaluate nano-HBOC+IR efficacy 28 d post-exposure. <i>In vitro</i>, pO₂ tended to increase in nano-HBOC groups <i>versus</i> control, cell activity decreased (<i>p</i> < 0.01) and ROS level increased (<i>p</i> < 0.05). Post-irradiation, pO₂ increased in nano-HBOC+IR groups <i>versus</i> control (<i>p</i> < 0.01), viability decreased (<i>p</i> < 0.01) and ROS increased (<i>p</i> < 0.01). No significant difference between nano-HBOC groups was observed. <i>In vivo</i>, nano-HBOC was most abundant at the tumour site and pO₂ increased 6 h post-injection (<i>p</i> > 0.05). Tumour size was smaller in the IR and nano-HBOC+IR groups <i>versus</i> control. ROS levels and cell death were significantly increased. Nano-HBOC can improve pO₂, enhance radiotherapy's inhibitory ability on NSCLC cell lines and tumour-bearing mouse models, and promote ROS release.</p>","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"244-252"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144198214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Seaweed extract as a sustainable resource for Au nanoparticle synthesis and its biological and environmental applications.","authors":"Jayanta Kumar Patra, Han-Seung Shin, Gitishree Das","doi":"10.1080/21691401.2025.2540646","DOIUrl":"https://doi.org/10.1080/21691401.2025.2540646","url":null,"abstract":"<p><p>In this study, gold nanoparticles (AuNPs) were bio-fabricated using the water extract of marine brown seaweed Hizikia fusiformis (Hfs), commonly eaten as food in Southeast Asia, Korea, China, and Japan, and in other parts of the world. This process offers massive potential for the manufacture of new-generation nanomaterials utilizing sustainable seaweed components and explores its biological (tyrosinase, antidiabetic, antioxidant) and environmental (photocatalytic degradation of toxic industrial dyes) applications. Different spectroscopic approaches were employed to characterize and confirm the fabrication of Hfs-AuNPs. UV-Vis spectroscopy displayed the Hfs-AuNP's surface plasmon resonance at 534 nm. The XRD result revealed the crystalline nature of the nanoparticle. According to FT-IR analysis, various phytoconstituents like polyphenols and polysaccharides from the Hfs extract contributed to the reduction and stabilization of Hfs-AuNPs. Hfs-AuNPs displayed a spherical form with a zeta potential of -18.6 mV. Notably, Hfs-AuNPs exhibited encouraging tyrosinase inhibition (31.74 % inhibition while kojic acid showed 52.40 % inhibition at 100 µg/ml), antidiabetic effect (56.38 % α-amylase activity while acarbose exhibited 61.19 % activity at 100 µg/ml), and antioxidant properties (82.89 % of DPPH scavenging while 60.04 % scavenging by BHT and 63.73 SOD effect while 61.77 % scavenging by BHT at 100 µg/ml). Besides, Hfs-AuNPs also displayed positive photocatalytic degradation of toxic industrial dyes like methylene blue (29.20 % degradation at 5 h) and methyl orange (21.26 % degradation at 3 h). The above eco-friendly, cost-effective, and sustainable synthesis method can be explored further for large-scale production and future substantial applications in therapeutic and industrial needs.</p>","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"381-398"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144793370","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling the ageing-related genes in diagnosing osteoarthritis with metabolic syndrome by integrated bioinformatics analysis and machine learning.","authors":"Jian Huang, Lu Wang, Jiangfei Zhou, Tianming Dai, Weicong Zhu, Tianrui Wang, Hongde Wang, Yingze Zhang","doi":"10.1080/21691401.2025.2471762","DOIUrl":"10.1080/21691401.2025.2471762","url":null,"abstract":"<p><p>Ageing significantly contributes to osteoarthritis (OA) and metabolic syndrome (MetS) pathogenesis, yet the underlying mechanisms remain unknown. This study aimed to identify ageing-related biomarkers in OA patients with MetS. OA and MetS datasets and ageing-related genes (ARGs) were retrieved from public databases. The limma package was used to identify differentially expressed genes (DEGs), and weighted gene coexpression network analysis (WGCNA) screened gene modules, and machine learning algorithms, such as random forest (RF), support vector machine (SVM), generalised linear model (GLM), and extreme gradient boosting (XGB), were employed. The nomogram and receiver operating characteristic (ROC) curve assess the diagnostic value, and CIBERSORT analysed immune cell infiltration. We identified 20 intersecting genes among DEGs of OA, key module genes of MetS, and ARGs. By comparing the accuracy of the four machine learning models for disease prediction, the SVM model, which includes CEBPB, PTEN, ARPC1B, PIK3R1, and CDC42, was selected. These hub ARGs not only demonstrated strong diagnostic values based on nomogram data but also exhibited a significant correlation with immune cell infiltration. Building on these findings, we have identified five hub ARGs that are associated with immune cell infiltration and have constructed a nomogram aimed at early diagnosing OA patients with MetS.</p>","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"57-68"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143531033","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"IRES activation: HK2 and TPI1 glycolytic enzymes play a pivotal role in non-neuronal cell survival under hypoxia.","authors":"Rehana Ismail, Imtiyaz Ahmed Najar, Mohamed Rahamathulla, Mahboob-Ul- Hussain, Muddasir Sharief Banday, Sushma Devi, Poonam Arora, Manish Kumar, Thippeswamy Boreddy Shivanandappa, Mohammed Muqtader Ahmed, Ismail Pasha","doi":"10.1080/21691401.2025.2480601","DOIUrl":"10.1080/21691401.2025.2480601","url":null,"abstract":"<p><p>Hypoxia-induced brain damage can cause consciousness, memory failure and death. HK2 and TPI1 were investigated to see how they change hypoxia sensitivity in neurons and non-neurons. Hypoxia sensitivity is determined by the differential overexpression of both important glycolytic enzymes in neuronal and non-neuronal cells. C6 glioma cells expressed greater HK2 and TPI1 protein than neuro 2A cells, which were more sensitive to hypoxia-induced cell death by MTT and lactate dehydrogenase leakage assay. After 48 h of hypoxia, C6 glioma cells displayed substantial protein upregulation of HK2 and TPI1 glycolytic proteins but not mRNA. Hypoxia did not raise HK2 and TPI1 mRNA transcription, pointing at post-transcriptional protein regulation. Using di-cistronic and promoter-less di-cistronic assays, we discovered significant IRES regions in HK2 and TPI1 mRNA's 5'UTR, more active in C6 glioma cells with polypyrimidine tract binding (PTB) protein. We concluded that non-neuronal cells varied in HK2 and TPI1 overexpression, altering their vulnerability to hypoxia-induced cell death. Adjusting HK2, TP1 and PTB levels may prevent hypoxia-induced brain cell death. These results offer new information on glycolytic enzyme modulation under hypoxia, crucial for comprehending cell survival in hypoxic situations. This could affect situations like neurodegenerative illnesses or ischaemic injuries, where hypoxia-induced cell death is crucial.</p>","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"139-152"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143656173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Antimicrobial properties and bioactivity of zirconia-based biocomposites.","authors":"Magdalena Ziąbka, Agnieszka Wojteczko, Karolina Klesiewicz, Elżbieta Menaszek, Sebastian Komarek, Paweł Kwaśniewski, Wojciech Chrzanowski","doi":"10.1080/21691401.2025.2540647","DOIUrl":"https://doi.org/10.1080/21691401.2025.2540647","url":null,"abstract":"<p><p>Zirconia-based composites are promising materials for medical and dental applications. They are widely used due to their osteoconductivity and chemical stability. Moreover, when modified with beneficial fillers, they combine mechanical strength with bioactivity. This study addresses the interplay between bioactive fillers, cytotoxicity, antibacterial activity, and reactive oxygen species (ROS) levels in ZrO₂ composites. The composites were tested for their biological properties. Thanks to hydrothermally obtained zirconia used in ZrO₂/HAp composites the sintering temperature was reduced, which limited hydroxyapatite decomposition. However, ZrO₂/HAp composites revealed higher cytotoxicity and ROS levels, linked to calcium ion release resulting from the partial HAp decomposition. Composites with BGCu exhibited strong antibacterial activity and acceptable cytotoxicity due to copper ions disrupting microbial structures and inducing oxidative stress. hBN-containing composites displayed moderate bacteriostatic activity but higher cytotoxicity than BGCu composites. These findings highlight the potential of ZrO₂/BGCu composites as bioactive materials for bone regeneration and antimicrobial applications. While composites with hydroxyapatite demonstrate a balance between bioactivity and cytotoxicity, BGCu emerge as a promising modification to enhance antibacterial properties with controlled cytotoxicity. Further research is needed to optimise filler compositions to balance ion release, biological stability, and functionality.</p>","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"361-378"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144768257","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Virtual screening, molecular docking, and molecular dynamics simulation reveal new insights into RNA polymerase inhibition for anti-tuberculosis drug discovery.","authors":"Taufik Muhammad Fakih, Farendina Suarantika, Aulia Fikri Hidayat, Dwi Syah Fitra Ramadhan, Muchtaridi Muchtaridi","doi":"10.1080/21691401.2025.2531748","DOIUrl":"https://doi.org/10.1080/21691401.2025.2531748","url":null,"abstract":"<p><strong>Purpose: </strong>This study aims to identify potential RNA polymerase (RNAP) inhibitors using a comprehensive computational approach, addressing the challenges in drug discovery related to stability, affinity, and accurate binding predictions.</p><p><strong>Patients and methods: </strong>The research workflow involved virtual screening to narrow down candidate compounds, molecular docking to predict optimal binding poses, molecular dynamics (MD) simulations to evaluate interaction stability over time, and MM-PBSA analysis to calculate binding energies. These steps ensured that only compounds with strong and stable binding profiles were selected for further evaluation.</p><p><strong>Results: </strong>The selected compounds, ZINC001286671821, ZINC000253654686, and ZINC000252693842, demonstrated varying degrees of stability and affinity. MM-PBSA analysis revealed that ZINC000252693842 had the most favourable binding energy at -106.097 ± 24.664 kJ/mol, followed by ZINC001286671821 at -89.201 ± 22.647 kJ/mol, and ZINC000253654686 at -43.832 ± 23.748 kJ/mol. Van der Waals forces were the main contributors to stability, with values of -221.032 ± 27.721 kJ/mol, -187.136 ± 23.796 kJ/mol, and -157.232 ± 19.676 kJ/mol, respectively. These findings confirm the strong binding potential of ZINC000252693842 as an RNAP inhibitor.</p><p><strong>Conclusion: </strong>This study highlights the effectiveness of combining virtual screening, molecular docking, MD simulations, and MM-PBSA analysis in identifying promising RNAP inhibitors. The results establish a strong foundation for further experimental validation, advancing the development of effective therapeutic agents targeting RNA polymerase.</p>","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"304-325"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}