Artificial Cells, Nanomedicine, and Biotechnology最新文献_第3页

In vivo toxicity of chitosan-based nanoparticles: a systematic review. 壳聚糖基纳米颗粒的体内毒性：系统综述。

IF 4.5 3区生物学

Artificial Cells, Nanomedicine, and Biotechnology Pub Date : 2025-12-01 Epub Date: 2025-02-09 DOI: 10.1080/21691401.2025.2462328

Shela Salsabila, Miski Aghnia Khairinisa, Nasrul Wathoni, Irna Sufiawati, Wan Ezumi Mohd Fuad, Nur Kusaira Khairul Ikram, Muchtaridi Muchtaridi

{"title":"In vivo toxicity of chitosan-based nanoparticles: a systematic review.","authors":"Shela Salsabila, Miski Aghnia Khairinisa, Nasrul Wathoni, Irna Sufiawati, Wan Ezumi Mohd Fuad, Nur Kusaira Khairul Ikram, Muchtaridi Muchtaridi","doi":"10.1080/21691401.2025.2462328","DOIUrl":"10.1080/21691401.2025.2462328","url":null,"abstract":"Chitosan nanoparticles have been extensively utilised as polymeric drug carriers in nanoparticles formulations due to their potential to enhance drug delivery, efficacy, and safety. Numerous toxicity studies have been previously conducted to assess the safety profile of chitosan-based nanoparticles. These toxicity studies employed various methodologies, including test animals, interventions, and different routes of administration. This review aims to summarise research on the safety profile of chitosan-based nanoparticles in drug delivery, with a focus on general toxicity tests to determine LD50 and NOAEL values. It can serve as a repository and reference for chitosan-based nanoparticles, facilitating future research and further development of drugs delivery system using chitosan nanoparticles. Publications from 2014 to 2024 were obtained from PubMed, Scopus, Google Scholar, and ScienceDirect, in accordance with the inclusion and exclusion criteria.The ARRIVE 2.0 guidelines were employed to evaluate the quality and risk-of-bias in the in vivo toxicity studies. The results demonstrated favourable toxicity profiles, often exhibiting reduced toxicity compared to free drugs or substances. Acute toxicity studies consistently reported high LD50 values, frequently exceeding 5000 mg/kg body weight, while subacute studies typically revealed no significant adverse effects. Various routes of administration varied, including oral, intravenous, intraperitoneal, inhalation, and topical, each demonstrating promising safety profiles.","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"1-15"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381557","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}

引用次数: 0

Vitamin D3 loaded polycaprolactone nanoparticles enhance the expression of the antimicrobial peptide cathelicidin in macrophages. 维生素D3负载的聚己内酯纳米颗粒增强巨噬细胞中抗菌肽抗菌肽的表达。

IF 4.5 3区生物学

Artificial Cells, Nanomedicine, and Biotechnology Pub Date : 2025-12-01 Epub Date: 2025-05-06 DOI: 10.1080/21691401.2025.2499515

Prince N Dlozi, Rami Ahmed, Star Khoza, Admire Dube

{"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":"Tuberculosis (TB), primarily caused by Mycobacterium tuberculosis, 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 via 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.","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}

引用次数: 0

Antiparasitic and antimicrobial activity of Ipomoea palmata against Toxoplasma gondii and Staphylococcus aureus: correlation with major phenolics identified by HPLC. 棕榈木对刚地弓形虫和金黄色葡萄球菌的抗寄生和抗菌活性：与HPLC鉴定的主要酚类物质的相关性。

IF 4.5 3区生物学

Artificial Cells, Nanomedicine, and Biotechnology Pub Date : 2025-12-01 Epub Date: 2025-04-26 DOI: 10.1080/21691401.2025.2494796

Amira Mira, Tariq M Aljarba, Fatma M Abdel Bar, Rehab Ahmed, Walaa A Negm, Engy Elekhnawy, Hosam M El-Seadawy, Eman A Elmorsy, Salwa S Younis

{"title":"Antiparasitic and antimicrobial activity of Ipomoea palmata against Toxoplasma gondii and Staphylococcus aureus: correlation with major phenolics identified by HPLC.","authors":"Amira Mira, Tariq M Aljarba, Fatma M Abdel Bar, Rehab Ahmed, Walaa A Negm, Engy Elekhnawy, Hosam M El-Seadawy, Eman A Elmorsy, Salwa S Younis","doi":"10.1080/21691401.2025.2494796","DOIUrl":"https://doi.org/10.1080/21691401.2025.2494796","url":null,"abstract":"Toxoplasma gondii, a protozoan parasite found in water sources, causes toxoplasmosis, with no current protocols for inactivating its oocysts in water. Staphylococcus aureus, a significant bacterial pathogen, is known for causing various illnesses, including skin infections and biofilm-related diseases. This study investigated the antibacterial and antiparasitic properties of Ipomoea palmata leaf extract, rich in phenolics, against T. gondii tachyzoites and S. aureus. I. palmata extract significantly reduced tachyzoites count in peritoneal fluids and liver smears of infected mice with alleviation of toxoplasmosis-induced hepatitis. SEM showed surface irregularities in tachyzoites from treated groups. The extract demonstrated antibacterial action against S. aureus with a minimum inhibitory concentration of 128 to 512 µg/mL, reduced biofilm formation from 69.23% to 15.38% of tested isolates, and downregulated biofilm genes (cna, fnbA, and ica) in 53.85% of isolates. Treatment with I. palmata extract improved liver architecture, reduced inflammation, and eliminated blood vessel congestion. The main phenolic acids identified by HPLC/UV analysis were chlorogenic acid, gallic acid, ellagic acid, and methyl gallate, while the predominant flavonoids were apigenin, quercetin, and naringenin. These findings highlight the potential of I. palmata extract as a natural antimicrobial and antiparasitic agent, warranting further research to isolate and evaluate its active compounds.","PeriodicalId":8736,"journal":{"name":"Artificial Cells, Nanomedicine, and Biotechnology","volume":"53 1","pages":"194-206"},"PeriodicalIF":4.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143961925","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}

引用次数: 0

Machine learning-based integration develops a disulfidptosis-related lncRNA signature for improving outcomes in gastric cancer. 基于机器学习的整合开发了一个与二硫中毒相关的lncRNA信号，以改善胃癌的预后。

IF 4.5 3区生物学

Artificial Cells, Nanomedicine, and Biotechnology Pub Date : 2025-12-01 Epub Date: 2024-12-19 DOI: 10.1080/21691401.2024.2440415

Tianze Zhang, Yuqing Chen, Zhiping Xiang

{"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":"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.","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}

引用次数: 0

Antibacterial lipid liquid crystalline nanoparticles - synthesis and optimization by central composite design. 抗菌脂质液晶纳米颗粒的合成与中心复合设计优化。

IF 4.5 3区生物学

Artificial Cells, Nanomedicine, and Biotechnology Pub Date : 2025-12-01 Epub Date: 2025-03-11 DOI: 10.1080/21691401.2025.2472928

Jakub Jagielski, Karolina Dydak, Kaja Jaskot, Dmytro Soloviov, Maciej Kozak, Grzegorz Nowaczyk

{"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":"The rise of antibiotic-resistant bacteria demands new antimicrobial strategies. Glyceryl monolaurate (GML) shows antibacterial activity against Gram-positive bacteria like S. aureus but is ineffective against Gram-negative E. coli 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 (Pn3m 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 S. aureus growth at concentrations ≥10 µg/mL by disrupting its membrane potential but showed no activity against E. coli. 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.","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}

引用次数: 0

Nano-haemoglobin-based oxygen carrier increases the radiosensitivity of non-small-cell lung cancer. 纳米血红蛋白基氧载体增加非小细胞肺癌的放射敏感性。

IF 4.5 3区生物学

Artificial Cells, Nanomedicine, and Biotechnology Pub Date : 2025-12-01 Epub Date: 2025-06-01 DOI: 10.1080/21691401.2025.2503369

Changmin Liu, Yong Li, Shanhui Feng, Xiaoran Lv, Fengjuan Li, Binglou Wong, Jiaxin Liu, Chengmin Yang

{"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":"Haemoglobin-based oxygen carriers (HBOCs) could improve the hypoxic state of non-small-cell lung cancer (NSCLC) and increase radiotherapy sensitivity. We assessed the in vitro effects of nano-HBOC + irradiation therapy (IR) on NSCLC cells and the in vivo 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. In vitro, pO2 tended to increase in nano-HBOC groups versus control, cell activity decreased (p < 0.01) and ROS level increased (p < 0.05). Post-irradiation, pO2 increased in nano-HBOC+IR groups versus control (p < 0.01), viability decreased (p < 0.01) and ROS increased (p < 0.01). No significant difference between nano-HBOC groups was observed. In vivo, nano-HBOC was most abundant at the tumour site and pO2 increased 6 h post-injection (p > 0.05). Tumour size was smaller in the IR and nano-HBOC+IR groups versus 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.","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}

引用次数: 0

Unveiling the ageing-related genes in diagnosing osteoarthritis with metabolic syndrome by integrated bioinformatics analysis and machine learning. 通过综合生物信息学分析和机器学习，揭示骨关节炎与代谢综合征诊断中的老龄化相关基因。

IF 4.5 3区生物学

Artificial Cells, Nanomedicine, and Biotechnology Pub Date : 2025-12-01 Epub Date: 2025-03-01 DOI: 10.1080/21691401.2025.2471762

Jian Huang, Lu Wang, Jiangfei Zhou, Tianming Dai, Weicong Zhu, Tianrui Wang, Hongde Wang, Yingze Zhang

{"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":"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.","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}

引用次数: 0

IRES activation: HK2 and TPI1 glycolytic enzymes play a pivotal role in non-neuronal cell survival under hypoxia. IRES激活：HK2和TPI1糖酵解酶在缺氧条件下非神经元细胞存活中起关键作用。

IF 4.5 3区生物学

Artificial Cells, Nanomedicine, and Biotechnology Pub Date : 2025-12-01 Epub Date: 2025-03-19 DOI: 10.1080/21691401.2025.2480601

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

{"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":"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.","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}

引用次数: 0

Virtual screening, molecular docking, and molecular dynamics simulation reveal new insights into RNA polymerase inhibition for anti-tuberculosis drug discovery. 虚拟筛选、分子对接和分子动力学模拟为RNA聚合酶抑制抗结核药物的发现提供了新的思路。

IF 4.5 3区生物学

Artificial Cells, Nanomedicine, and Biotechnology Pub Date : 2025-12-01 Epub Date: 2025-07-18 DOI: 10.1080/21691401.2025.2531748

Taufik Muhammad Fakih, Farendina Suarantika, Aulia Fikri Hidayat, Dwi Syah Fitra Ramadhan, Muchtaridi Muchtaridi

{"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":"Purpose: 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.Patients and methods: 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.Results: 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.Conclusion: 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.","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}

引用次数: 0

Correction. 更正。

IF 5.8 3区生物学

Artificial Cells, Nanomedicine, and Biotechnology Pub Date : 2024-12-01 Epub Date: 2024-02-23 DOI: 10.1080/21691401.2024.2321017

引用次数: 0