Biotechnology and applied biochemistry最新文献

{"title":"In Silico Characterization and Molecular Docking of the L-Arginase Gene From Alcaligenes aquatilis BC2","authors":"Birhan Getie Assega,&nbsp;Kefyalew Ayalew Getahun,&nbsp;Tamene Milkessa Jiru,&nbsp;Tsehayneh Geremew Yohannes,&nbsp;Mulugeta Aemero,&nbsp;Feleke Moges,&nbsp;Berhanu Andualem","doi":"10.1002/bab.70133","DOIUrl":"10.1002/bab.70133","url":null,"abstract":"<div>\u0000 \u0000 <p>L-arginine is a vital amino acid metabolized by L-arginase, an enzyme with growing biotechnological and therapeutic significance, particularly in cancer treatment. This study presents a comprehensive in silico characterization of the L-arginase gene isolated from Alcaligenes aquatilis BC2, a bacterium originating from Ethiopian soda lakes. The analysis identified a 336-amino-acid enzyme predicted to be stable, soluble, and extracellular. Homology modeling generated a reliable hexameric 3D structure with high stereochemical quality, validated through multiple structural assessment tools. Phylogenetic and conserved domain analyses confirmed the enzyme's evolutionary placement within the Alcaligenes genus and highlighted preserved functional motifs. Molecular docking predicted a strong binding affinity (−7.1 kcal mol⁻¹) for L-arginine, with ligand enzyme complex stabilized by a dense network of hydrogen bonds and electrostatic interactions within the active site. These findings elucidate the structural basis of the enzyme's function and underscore its potential for future experimental validation and therapeutic applications.</p>\u0000 </div>","PeriodicalId":9274,"journal":{"name":"Biotechnology and applied biochemistry","volume":"73 4","pages":"1790-1805"},"PeriodicalIF":2.5,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146092049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dual-Route Extraction and Characterization of Cellulose From Cow Dung: Green Natural Microbial Extraction and Soxhlet-Assisted Approaches","authors":"Shuchi Verma,&nbsp;Priyanshu Paul,&nbsp;Pushpanjali Singh,&nbsp;Ramakant Goyal,&nbsp;Sanidhya Joshi,&nbsp;Unnati Miglani","doi":"10.1002/bab.70125","DOIUrl":"10.1002/bab.70125","url":null,"abstract":"<div>\u0000 \u0000 <p>Cow dung is a low-cost lignocellulosic biomass generated in large quantities across India, yet remains underutilized and contributes to environmental pollution when improperly managed. In this study, cellulose was isolated from cow dung using two different approaches a green, microbially-assisted natural extraction process under dark conditions with mild chemical uses, and a chemically driven Soxhlet-assisted method employing alkali oxidative pretreatment. The physicochemical characteristics of the isolated cellulose were examined using the Van Soest compositional protocol, FTIR spectroscopy, UV–Vis analysis, CHNS elemental profiling, and SEM imaging. The Soxhlet route produced a cellulose yield of 3.65% ± 0.2%, with purity of 28.68% cellulose and 3.68% lignin, whereas the natural method resulted in a yield of 3.55% ± 0.3%, with purity of 26.31% cellulose and 8.9% lignin. Soxhlet extraction enabled more effective delignification and improved fiber defibrillation, while the natural method, despite of lower lignin removal rate, preserved the structural integrity of the cellulose and offered substantial sustainability advantages by reducing chemical consumption and energy requirements. These findings highlight cow dung as a viable renewable feedstock for cellulose-based biomaterials and demonstrate that low-resource, environmentally benign extraction strategies can support decentralized and rural circular bio-economy initiatives.</p>\u0000 </div>","PeriodicalId":9274,"journal":{"name":"Biotechnology and applied biochemistry","volume":"73 4","pages":"1715-1727"},"PeriodicalIF":2.5,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145958846","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring Molecular Signature and Prognostic Biomarkers in Ovarian Cancer: Insights From Late-Stage, Recurrent, and Metastatic Tumors","authors":"Vandana Yadav,&nbsp;Aruna Sivaram,&nbsp;Renu Vyas","doi":"10.1002/bab.70134","DOIUrl":"10.1002/bab.70134","url":null,"abstract":"<div>\u0000 \u0000 <p>Ovarian Cancer is a leading cause of mortality among women globally, primarily due to lack of specific and sensitive early-stage diagnostic tools. This study aims to identify hub genes associated with recurrent, late-stage, and metastatic tumors as potential prognostic biomarkers and drug targets. Gene expression data from eight National Center for Biotechnology Information (NCBI)–Gene Expression Omnibus (GEO) datasets were categorized by recurrence, tumor-stage, and metastasis. Differential gene expression and enrichment analyses were performed. Hub genes were identified by protein–protein interaction networks and validated by the University of Alabama at Birmingham Cancer Data Analysis Portal (UALCAN), GEPIA2, pROC, and Kaplan–Meier plotter databases. Genetic alterations, immune cell infiltration, miRNA prediction, and drug–gene interactions were assessed using cBioPortal, CIBERSORTx, Encyclopedia of RNA Interactomes (ENCORI), and Drug–Gene Interaction Database (DGIdb), respectively. Eight hub genes (<i>FN1</i>, <i>COL1</i><i>A1</i>, <i>COL1A2</i>, <i>COL3A1</i>, <i>POSTN</i>, <i>LUM</i>, <i>IGF1</i>, and <i>CXCL8</i>) were identified, with <i>COL1A2</i> common across all tumor categories. Note that 19.6% of cases showed mutations in these genes, primarily <i>COL3A1</i>. Overexpression of most hub genes and reduced expression of <i>CXCL8</i> correlated with worse survival outcomes. <i>COL1A1</i> and <i>FN1</i> showed strong diagnostic ability. Late-stage tumors showed elevated M2 macrophages and neutrophils. hsa-miR-29a-3p, hsa-miR-29b-3p, and hsa-miR-29c-3p were identified as the most interactive miRNAs. Ocriplasmin and pamidronate were identified as potential therapeutics. Our findings highlight the therapeutic relevance of these hub genes and identify them as potential drug targets and prognostic biomarkers in ovarian cancer.</p>\u0000 </div>","PeriodicalId":9274,"journal":{"name":"Biotechnology and applied biochemistry","volume":"73 4","pages":"1806-1827"},"PeriodicalIF":2.5,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146050435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Quartz Tuning Fork-Based Immunosensor for Detection of Kidney Injury Molecule-1: A New Working Electrode for Electrochemical Applications","authors":"Şeyma Şentürk Özkan,&nbsp;Mustafa Kemal Sezgintürk","doi":"10.1002/bab.70128","DOIUrl":"10.1002/bab.70128","url":null,"abstract":"<div>\u0000 \u0000 <p>Kidney injury molecule-1 (KIM-1) is a Type I transmembrane glycoprotein and is a potential biomarker for detecting kidney damage, as its urinary levels fluctuate in cases of acute kidney injury. In this study, an electrochemical immunosensor was developed for the first time using a quartz tuning fork (QTF) working electrode to detect the KIM-1 biomarker. The gold-tipped QTF electrode surface was modified with 11-mercaptoundecanoic acid (11-MUA) to form a self-assembled monolayer (SAM). To construct the biosensor, extensive optimization studies were conducted on the fabrication parameters, followed by characterization and real urine sample testing to evaluate its applicability. Electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV) methods were utilized in all electrochemical experiments. Morphological changes on the QTF electrode surface were examined using atomic force microscopy (AFM) and scanning electron microscopy (SEM). The developed electrochemical KIM-1 immunosensor demonstrated highly promising performance, exhibiting an exceptionally wide detection range (0.05–250 fg/mL). Furthermore, the dissociation constant (Kd) of the interaction between KIM-1 and its antibody was successfully calculated using the Hill equation, on the basis of the QTF-based system.</p>\u0000 </div>","PeriodicalId":9274,"journal":{"name":"Biotechnology and applied biochemistry","volume":"73 4","pages":"1749-1758"},"PeriodicalIF":2.5,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145958727","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-Throughput Virtual Screening of Phytochemicals From Indian Medicinal Plants for the Identification of Potential Inhibitors Against NS2B-NS3 Protease of Dengue Virus","authors":"Kandavelmani Angamuthu,&nbsp;Saranya Nallusamy,&nbsp;Poongodi Thangavel,&nbsp;Gayathri Devi Sundaramurthy","doi":"10.1002/bab.70138","DOIUrl":"10.1002/bab.70138","url":null,"abstract":"<div>\u0000 \u0000 <p>Dengue is an acute mosquito-borne viral infection that has become a major health problem worldwide in recent years. Currently, no specific antiviral therapies are available to treat dengue fever. Every year, an enormous number of deaths are reported due to dengue fever. This necessitates the identification of inhibitors against the dengue virus. The RNA genome of DENV is composed of 10,723 nucleotides, which encodes for 10 proteins (three structural proteins and seven nonstructural proteins). The nonstructural NS2B-NS3 protease complex has been reported to be the most powerful therapeutic target for the development of anti-dengue drugs. In the present study, a ligand library comprised of 3496 phytochemicals from 160 medicinal plants was subjected to high-throughput virtual screening against the NS2B-NS3 protease of dengue virus. The top 25 best-fit compounds were shortlisted based on their binding affinity, RMSD UB, and LB values. The binding energies of these phytochemicals were found to be within the range of −9.84 to −2.98 kcal/mol. These phytochemicals were further analyzed through site-specific docking for 100 independent genetic algorithm (GA) runs. With further analysis of hydrogen bond interactions, binding energy, and clustering, the best binding confirmations of the four protein–ligand complexes were identified. It includes 4-hydroxystrychnine (<i>Strychnos nux-vomica</i>, PubChem ID: 211181), andrograpanin (<i>Andrographis paniculata</i>, PubChem ID: 11666871), norsanguinarine (<i>Argemone mexicana</i>, PubChem ID: 97679), and pongaglabrone (<i>Pongamia pinnata</i>, PubChem ID: 10957726). The thermodynamic stability of these protein–ligand complex structures was evaluated using Schrödinger's Desmond (v7.3) molecular dynamics simulation for a duration of 100 ns. These complex structures were identified to be stable throughout 100 ns. With further experimental and clinical investigations, potential inhibitors identified in the present study could be used as effective lead molecules for the development of novel drugs against the dengue virus.</p>\u0000 </div>","PeriodicalId":9274,"journal":{"name":"Biotechnology and applied biochemistry","volume":"73 4","pages":"1862-1874"},"PeriodicalIF":2.5,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146200139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A New Strategy of Alternating Current Magnetic Field-Assisted Three-Phase Partitioning (ACMF-TPP) for the Concentration and Partial Purification of Recombinant Prepromelittin Produced by Komagataella phaffii","authors":"Seyda Yildiz Arslan,&nbsp;Fatma Turhan,&nbsp;Kubra Solak,&nbsp;Hacer Karabulut,&nbsp;Melda Sisecioglu,&nbsp;Yagmur Unver","doi":"10.1002/bab.70126","DOIUrl":"10.1002/bab.70126","url":null,"abstract":"<div>\u0000 \u0000 <p>The industrial-scale manufacturing and purification of melittin are of great interest due to its significant antibacterial and anticancer properties. Here, for the first time, prepromelittin (ppMEL), the precursor of melittin—a key component of bee venom—was extracellularly produced by <i>Komagataella phaffii</i>, and an alternating current magnetic field-assisted three-phase partitioning (ACMF-TPP) method was used to concentrate and partially purify the recombinant ppMEL (rppMEL). ACMF-TPP, a novel variation of the traditional TPP method widely used for biomolecular purification, was employed to purify recombinant protein from culture liquid more rapidly and in larger quantities. First, the amplified ppMEL gene was inserted into pPICZαA. So, the obtained pPICZαA-ppMEL was cloned into <i>E. coli</i>. Then, <i>K. phaffii</i> cells were transformed with linearized recombinant DNA, and a yeast clone was cultivated for extracellular rppMEL production. The optimal conditions of ACMF-TPP for the purification and concentration of rppMEL were the following parameters: pH 6.7, 70% w/v ammonium sulfate concentration, a 1:1 ratio of culture liquid to 2-propanol, 100% power, a 10-minute magnetic field duration, and a 70% duty cycle. As a result, it was observed that rppMEL primarily precipitated at the interface and that the difference in recovery efficiency (32.5% for TPP and 66.1% for ACMF-TPP, respectively) was statistically significant. The ACMF-TPP approach exhibited more efficacy than the TPP, demonstrating superior potential for separating and purifying other biomolecules. Moreover, this approach offers a cost-effective and scalable solution for the precise isolation, purification, and concentration of mixture components.</p>\u0000 </div>","PeriodicalId":9274,"journal":{"name":"Biotechnology and applied biochemistry","volume":"73 4","pages":"1728-1738"},"PeriodicalIF":2.5,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145910539","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Protein Secondary Structure Prediction Using Soft Computing Techniques","authors":"Sajani K.,&nbsp;Pragyendu Yaduvanshi,&nbsp;Sarfaraz Masood,&nbsp;Prithvi Singh","doi":"10.1002/bab.70127","DOIUrl":"10.1002/bab.70127","url":null,"abstract":"<div>\u0000 \u0000 <p>Accurate prediction of protein secondary structure is a critical step toward understanding protein function and facilitating structure‑based drug discovery. We present a template‑independent, single sequence method utilizing a shallow feed‑forward artificial neural network (ANN) with one hot (binary) amino acid encoding and a sliding window input. The network is trained and evaluated on two datasets: (i) a curated, nonhomologous Protein Data Bank (PDB) set with a strict <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mo>≤</mo>\u0000 <mn>25</mn>\u0000 <mo>%</mo>\u0000 </mrow>\u0000 <annotation>$ le 25{mathrm{% }}$</annotation>\u0000 </semantics></math> maximum pairwise sequence identity, annotated with STRIDE; and (ii) a homologous human papillomavirus (HPV) set (L1, L2, E1–E7) whose labels are obtained from the Proteus predictor and used solely for a system specific, post hoc analysis. To improve transparency regarding generalization, we report the all‑vs‑all sequence identity distribution for the nonhomologous set (matrix and histogram). The model achieves competitive Q3 accuracy on the nonhomologous PDB benchmark and yields <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mn>82.2</mn>\u0000 <mo>%</mo>\u0000 </mrow>\u0000 <annotation>$82.2{mathrm{% }}$</annotation>\u0000 </semantics></math> Q3‑agreement (Proteus) on the HPV case study. We explicitly frame the HPV evaluation as agreement with a labeling tool rather than accuracy versus experiment. Despite its simplicity and lack of evolutionary profiles, the ANN demonstrates robust sequence-only performance, offering a lightweight baseline that is easy to reproduce and deploy on the CPU. We discuss limitations (dataset size, lack of cross‑tool bake‑offs, absence of long‑range features) and delineate concrete avenues for future work.</p>\u0000 </div>","PeriodicalId":9274,"journal":{"name":"Biotechnology and applied biochemistry","volume":"73 4","pages":"1739-1748"},"PeriodicalIF":2.5,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145958829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of nonpolar aliphatic amino acids on Pseudomonas aeruginosa for virulence factors production","authors":"Arya Ramesh,&nbsp;Abinaya Kanagaraja,&nbsp;Subash C. B. Gopinath,&nbsp;Pachaiappan Raman","doi":"10.1002/bab.70139","DOIUrl":"10.1002/bab.70139","url":null,"abstract":"<div>\u0000 \u0000 <p>Multidrug-resistant (MDR) microorganisms are widely recognized as a public health concern due to the antibiotic resistance, which is a major risk to global human health. Amino acids have been utilized to produce antimicrobial peptides as they are extremely effective and less likely to build microbial resistance. This study evaluates the efficacy of six aliphatic amino acids, isoleucine, methionine, valine, glycine, alanine, and proline against <i>Pseudomonas aeruginosa</i>. It is a Gram-negative MDR pathogen that utilizes <i>N</i>-acyl-homoserine lactones as signaling molecules to regulate the quorum sensing pathway and express virulence factors. The MIC and sub-MIC were determined by the broth dilution method. This finding reveals that isoleucine exhibits a higher inhibitory effect on the organism at MIC and sub-MIC concentration of amino acids compared to the inhibition by other amino acids. The biofilm production was inhibited at a higher percentage, and also EPS production was inhibited in treatment with isoleucine. Confocal laser scanning microscope results depicts the disintegration of biofilm formation upon treatment. The isoleucine-treated culture of <i>P. aeruginosa</i> effectively inhibits the toxic pyocyanin production. Pyoverdines play a crucial role in iron acquisition, and their production was found to be inhibited by isoleucine. Motility was observed by swimming and swarming, and the results obtained from the gene expression studies demonstrated that isoleucine, methionine, valine, and glycine inhibited more virulence gene expression compared to alanine and proline.</p>\u0000 </div>","PeriodicalId":9274,"journal":{"name":"Biotechnology and applied biochemistry","volume":"73 4","pages":"1875-1884"},"PeriodicalIF":2.5,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146099626","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and in Silico Evaluation of Novel Triazolone-Derived Naphthalene-2-Sulfonates, Evaluation of Potential Antiproliferative Agents and Enzyme Inhibitory Activities","authors":"Onur Akyıldırım,&nbsp;Abdülmelik Aras,&nbsp;Ercan Oguz,&nbsp;Alpaslan Bayrakdar,&nbsp;Fikret Türkan,&nbsp;Murat Beytur,&nbsp;Hilal Medetalibeyoğlu,&nbsp;Ercan Bursal,&nbsp;Haydar Yüksek","doi":"10.1002/bab.70140","DOIUrl":"10.1002/bab.70140","url":null,"abstract":"<div>\u0000 \u0000 <p>This study reports the synthesis and biological evaluation of four novel <i>N</i>-acetyl-derived heterocyclic compounds, namely 2-((1-acetyl-3-substituted-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)iminomethyl)-phenyl-naphthalene-2-sulfonates. The compounds were synthesized via acetylation reactions using acetic anhydride and were fully characterized by IR, ¹H NMR, ¹³C NMR, elemental analysis, and HR-MS techniques. The anticancer activities of the synthesized compounds were evaluated in the concentration range of 1.563–200 µM against HepG2 (hepatocellular carcinoma) and U87 (glioblastoma) cell lines, showing significant cytotoxic effects. Enzyme inhibition assays demonstrated potent inhibitory activities against α-glucosidase, α-amylase, acetylcholinesterase (AChE), and glutathione S-transferase (GST), with IC₅₀ values ranging from 1.4 to 2.9 µM. Molecular docking studies, performed using DFT-optimized geometries, supported the experimental findings and revealed strong and specific interactions with the target proteins. Among the studied derivatives, compound 2a exhibited the highest affinity toward α-glucosidase, 2d showed superior binding to α-amylase and AChE, while 2c demonstrated enhanced interaction with GST. Compound 2b displayed promising anticancer potential, forming stable complexes with proteins associated with the HepG2 and U87 cell lines.</p>\u0000 </div>","PeriodicalId":9274,"journal":{"name":"Biotechnology and applied biochemistry","volume":"73 4","pages":"1885-1898"},"PeriodicalIF":2.5,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146123873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Repurposing FDA-Approved Antiviral Drugs Ganciclovir and Acyclovir Against Respiratory Syncytial Virus Nucleoprotein: Molecular Docking, ADMET, PASS, and Molecular Dynamics Simulations.","authors":"Mohammed Asiri, Mohammad Y Alshahrani, Saad Ali Alshehri, Mohammad Ali Abdullah Almoyad, Shadma Wahab","doi":"10.1002/bab.70193","DOIUrl":"https://doi.org/10.1002/bab.70193","url":null,"abstract":"<p><p>Respiratory syncytial virus (RSV) is a prevalent viral respiratory infection that has been increasingly affecting children under 5 years old globally. Although RSV can infect individuals of all ages, certain groups are at higher risk, particularly infants and young children. This growing concern underscores the urgent need for effective therapeutic options. In this context, drug repurposing emerges as a promising strategy, allowing existing medications to be utilized for new therapeutic applications beyond their original indications. In this research, we utilized library of FDA-approved antiviral drugs that show potential for repurposing. We performed molecular docking against RSV nucleoprotein. The two resulting drugs, ganciclovir and acyclovir, reveal notable binding energy and critical interactions. Further ADMET profile and prediction of activity spectra for substances (PASS) analysis show potential to be antiviral drugs against nucleoprotein. Furthermore, molecular dynamics simulations for 500 ns were conducted, along with calculations of principal component analysis (PCA) and Gibbs free energy for the most promising ligand-receptor complexes identified in docking ADMET and PASS analysis (ganciclovir and acyclovir). The simulations provided insights into their thermodynamic and dynamic properties, further investigating the docking results. The findings from this study offer valuable leads for the development of therapeutic agents against RSV. However, to substantiate the preventive and therapeutic potential of these compounds, further validations, including in vitro, animal studies, and rigorous clinical trials, are necessary.</p>","PeriodicalId":9274,"journal":{"name":"Biotechnology and applied biochemistry","volume":" ","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148663461","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}