Molecular Biotechnology最新文献

{"title":"Functionalization of Chitosan with Silver Oxide and Berberis aristata for Bioactive Composites with In Vivo Wound Healing Evaluation.","authors":"Zainab, Saira Bibi, Wajid Rehman, Obaid-Ur-Rahman Abid, Mohsan Nawaz, Ashwag S Alanazi, Mona A Alamri, Masab Saeed, Liaqat Rasheed, Naqeeb Ullah Khan","doi":"10.1007/s12033-026-01587-w","DOIUrl":"10.1007/s12033-026-01587-w","url":null,"abstract":"<p><p>This study focuses on the modification of chitosan (Cs) with silver oxide (Ag₂O) nanoparticles and Berberis aristata (B. aristata) (denoted as BA) extract to develop advanced wound dressing films. Cs/Ag₂O and Cs/Ag₂O/BA films were fabricated via solution casting with TEOS cross-linking, incorporating ultrasonically dispersed Ag₂O and BA extract under stirring, followed by structural, antimicrobial, and wound healing evaluation. Fourier Transform Infrared Spectroscopy (FTIR) and X-ray Diffraction (XRD) analyses confirmed the successful incorporation of Ag₂O nanoparticles into the chitosan matrix, with characteristic shifts in the spectra and crystalline diffraction patterns. The antibacterial properties were assessed using the agar disk diffusion method, revealing that Cs/Ag₂O/BA-3% films exhibited the highest inhibition zones of 17 mm against Escherichia coli (E. coli) and 16 mm against Streptococcus aureus (S. aureus), indicating strong antimicrobial efficacy. The films also demonstrated excellent swelling behavior, with a maximum water absorption of over 60% and showed remarkable hydrolytic and oxidative stability, with Cs/Ag₂O/BA-3% exhibiting 19 and 82 days of stability, respectively. The enhanced swelling and stability indicate aptness for maintaining a moist wound environment, which is critical for rapid healing. In vivo wound healing studies conducted on a rabbit model showed that Cs/Ag₂O/BA-3% promoted the most significant wound closure, with 98% closure by Day 7, compared to Cs-blank (84%) and commercial gauze (77%). These results highlight the potential of Cs/Ag₂O/BA composites as effective, bioactive wound dressings with enhanced healing, antimicrobial, and stability properties, making them promising candidates for advanced wound care applications. In this context, and considering the worldwide increase in antibiotic-resistant infections and the growing need for bioactive wound dressings, these outcomes present a hopeful, affordable, and expandable approach to enhanced wound treatment. Hence, they show promising potential for application as bioactive wound dressings for infected and chronic wounds.</p>","PeriodicalId":18865,"journal":{"name":"Molecular Biotechnology","volume":" ","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148218409","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":"Resilience in Tribolium Castaneum Through Antioxidant Priming Under Phosphine-Induced Oxidative Stress.","authors":"Mudagadde G Deeksha, Suresh M Nebapure, Doddachowdappa Sagar, Ramcharan Bhattacharya, Anil Dahuja, Sabtharishi Subramanian","doi":"10.1007/s12033-026-01586-x","DOIUrl":"https://doi.org/10.1007/s12033-026-01586-x","url":null,"abstract":"<p><p>This study investigates the effects of sublethal and high-dose phosphine exposure on biocatalytic activity and gene expression of key antioxidants (catalase, peroxidase, and superoxide dismutase) in T. castaneum populations: susceptible (LS), weakly resistant (WR), and strongly resistant (SR). Multigenerational bioassays demonstrated a marked increase in resistance, with WR and SR populations exhibiting resistance ratios exceeding 30-fold following repeated phosphine exposure. Biochemical analyses revealed a significant decline in catalase activity (1.28-2.25-fold) in WR and SR populations, whereas peroxidase activity increased substantially, particularly in SR populations exposed to sublethal (3.25-fold) and high-dose (3.45-fold) treatments. Gene expression analysis normalized to RPS18, showed downregulation of catalase transcripts in WR and SR populations, alongside pronounced upregulation of peroxidase and superoxide dismutase (SOD) genes with increasing resistance. Multiple regression analysis revealed a strong association (R² > 0.85) between resistance levels, antioxidant enzyme activities, and corresponding gene expression profiles. This study explores phosphine exposure, antioxidant defences, and resistance in T. castaneum, underscoring the need for continuous monitoring and adaptive management for sustainable resistance.</p>","PeriodicalId":18865,"journal":{"name":"Molecular Biotechnology","volume":" ","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148199562","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":"CMKLR1 as a Therapeutic Target: Vitamin D-Mediated Suppression of Inflammation and Oxidative Stress in SA-AKI.","authors":"Jingjing Wang, Rennan Guo, Lu Wang, Junchuan Guo, Boranyi Bayinchahan, Zhigao Wang, Dong Xiao","doi":"10.1007/s12033-025-01534-1","DOIUrl":"10.1007/s12033-025-01534-1","url":null,"abstract":"<p><p>Sepsis-associated acute kidney injury (SA-AKI) is a severe complication of sepsis, primarily driven by immune-inflammatory dysregulation and oxidative stress, and 1,25-Dihydroxyvitamin D₃ (1,25(OH)₂D₃) shows renoprotective potential, yet its molecular targets and mechanisms remain unclear. Transcriptomic data of SA-AKI from GEO were analyzed by ssGSEA for immune infiltration, differential expression analysis, WGCNA, and machine learning (LASSO, SVM-RFE, Random Forest) to identify the biomarkers. In vivo, SA-AKI was induced by cecal ligation and puncture (CLP) in mice treated with 1,25(OH)₂D_3, and renal function, histology, inflammatory cytokines, oxidative stress markers, and CMKLR1 expression were evaluated. In vitro, LPS-stimulated HK-2 cells were treated with 1,25(OH)₂D₃ with or without CMKLR1 overexpression to assess cytokines, cell viability, apoptosis, and oxidative stress. Four key biomarkers-CMKLR1, COL1A1, RPS19, and THBS1-were identified by machine learning, with CMKLR1 as the key target. In SA-AKI mice, 1,25(OH)₂D₃ downregulated CMKLR1, improved renal function, and reduced inflammation and oxidative stress. In LPS-stimulated HK-2 cells, it dose-dependently suppressed cytokine release, restored cell viability, and alleviated oxidative stress, while CMKLR1 overexpression partially reversed these effects. CMKLR1 was identified as a key immune inflammation target in SA-AKI. 1,25(OH)₂D₃ was protected against renal injury by suppressing CMKLR1, and mitigating inflammation, oxidative stress, and apoptosis, while CMKLR1 overexpression partially reversed these effects. These findings highlight CMKLR1 as a potential therapeutic target for SA-AKI.</p>","PeriodicalId":18865,"journal":{"name":"Molecular Biotechnology","volume":" ","pages":"2800-2819"},"PeriodicalIF":3.2,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13279403/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145701249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic Antiviral Effect of Bee Venom and Chitosan Nanoparticles Obtained from Chrysomya albiceps Maggots as a Natural Combination: In vitro and in silico Studies.","authors":"Reda H Elmorsy, Mostafa I Hassan, Mohammad R K Abdel-Samad","doi":"10.1007/s12033-025-01543-0","DOIUrl":"10.1007/s12033-025-01543-0","url":null,"abstract":"<p><p>This study investigated the antiviral effect of bee venom (BV) and chitosan nanoparticles (CNPs) obtained from Chrysomya albiceps maggots as natural mixture in vitro against herpes simplex viruses, HSV-1 and HSV-2 using TCID₅₀ assay. Also, investigation of molecular interactions of chitosan nanoparticles and BV proteins (Melittin and phospholipase A2) with viral enzymes using docking simulations was done. CNPs were prepared successfully in nanoscale (< 100 nm) and DDA of 85%. The mixture reduced the titers of HSV-1 and HSV-2 with 26.47% and 26.74%, respectively. In molecular docking simulations, CNPs exhibited strong binding affinity (- 9.9906 kcal/mol) to the Protease enzyme (2wpo), outperforming the co-crystallized ligand (- 8.1957 kcal/mol), aligning with in vitro results. Notably, CNPs did not bind to Thymidine kinase (2uz3), prompting further docking of BV proteins, which showed exceptional binding energies (- 14.9780 kcal/mol for melittin; - 16.9570 kcal/mol for phospholipase A2 with 2uz3, while failing to bind effectively to 2wpo. These findings strongly support a synergistic antiviral mechanism, where CNPs target Protease, while BV proteins inhibit Thymidine kinase, collectively enhancing antiviral efficacy against HSV-1 and HSV-2.</p>","PeriodicalId":18865,"journal":{"name":"Molecular Biotechnology","volume":" ","pages":"2941-2951"},"PeriodicalIF":3.2,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145906150","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":"Green Synthesis of Copper, Iron and Silver Nanoparticles from Origanum vulgare L. subsp. vulgare; Characterization, In Vitro Enzyme Inhibition, Antimicrobial Activities and In Silico Molecular Docking Studies.","authors":"Ahmet Arağan, Arzu İmece, Aybek Yiğit, Yunus Başar, Metin Ertaş, Canan Gülmez Samsa, Dilara Ozturk, Hasan Genç","doi":"10.1007/s12033-025-01538-x","DOIUrl":"10.1007/s12033-025-01538-x","url":null,"abstract":"<p><p>This study revealed the characteristics of the ethanol extract of Origanum vulgare L. subsp. vulgare, copper, iron, and silver nanoparticles (CuNPs, FeNPs, AgNPs) were synthesized with the extracts for the first time. The NPs were characterized using field emission scanning electron microscopes (FE-SEM), field emission scanning electron microscope-energy-dispersive X-ray analysis (FESEM-EDX), transmission electron microscopy (TEM), and Fourier transform infrared spectroscopy (FT-IR). UV-Vis spectrophotometry is used for the confirmation of NPs. The extract had bioactive components, including thymol (35.99%) and naringenin (41.02 µg/g). Molecular docking of thymol/naringenin-AgNPs complexes with the PapR7 C-terminus produced MolDock scores of - 122.545 and - 94.929 for naringenin-AgNPs and thymol-AgNPs. AgNPs and CuNPs exhibited potent antibacterial activity against Bacillus cereus, Staphylococcus aureus, and Pseudomonas aeruginosa. AgNPs exhibited protease activity (5 mg/mL), and CuNPs exhibited lipase activity (5 and 10 mg/mL). FeNPs exhibited weak inhibitory properties (IC₅₀ > 9 mg/mL) and did not show any detectable enzymatic activity.</p>","PeriodicalId":18865,"journal":{"name":"Molecular Biotechnology","volume":" ","pages":"2866-2887"},"PeriodicalIF":3.2,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145636042","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":"Green Synthesis of Silver Nanoparticles Using Hypecoum pendulum L. Extract: In Vivo Anti-Hyperglycemic and In Vitro Antimicrobial Effects.","authors":"Noor Ul Huda, Mushtaq Ahmed, Saboor Badshah, Nadia Mushtaq, Rahmat Ali Khan, Haleema Saeed, Naila Sher, Noshaba Afshin, Riaz Hussain, Farhad Badshah","doi":"10.1007/s12033-025-01526-1","DOIUrl":"10.1007/s12033-025-01526-1","url":null,"abstract":"<p><p>The study aimed to generate a simple and valid scheme for biosynthesis of Hypecoum pendulum L. (HP) extract-based silver nanoparticles (HP-AgNPs) and to assess their in vivo anti-hyperglycemic and in vitro antimicrobial potency. Characterization by UV spectroscopy verified the existence of HP-AgNPs at 417 nm. The functional moieties that help in the HP-AgNPs stabilization and reduction were analyzed by the FTIR technique. The face-centered cubic crystal nature of HP-AgNPs (size: 36.3 nm) was assessed using the XRD technique. Surface morphologies with predicted nanoscale size (80 nm) were confirmed by SEM examination. EDX revealed a sharp peak (3.2 keV) that confirmed Ag as a leading element (49%). Alloxan was applied to induce diabetes in female Sprague-Dawely rats (age: 1.5-2 months, body weight: 120-150 g). The 21-day treatment of diabetic rats with HP extract and HP-AgNPs resulted in a significant gain in average body weight, average organ weight, and hemoglobin level, as well as a decline in HbA1c, blood sugar, lipid, and liver profile levels in comparison to the diabetic-untreated group. HP-AgNPs showed promising antibacterial efficacy against all tested strains (Gram-positive and negative) in a positive trend with concentration. Green-synthesized HP-AgNPs also showed considerable inhibition of all tested fungal strains as compared to HP extract. The phytochemical analysis of the HP plant confirmed the phytochemicals attributed to the antimicrobial and anti-diabetic power of HP extract and HP-AgNPs. These outcomes showed that HP-AgNPs have demonstrated promising anti-diabetic and antimicrobial action than HP-extract.</p>","PeriodicalId":18865,"journal":{"name":"Molecular Biotechnology","volume":" ","pages":"2739-2765"},"PeriodicalIF":3.2,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145793855","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":"Beyond Tanacetum cinerariifolium: Advances in Pyrethrins Biosynthesis and Prospects for Engineered Cell Factories.","authors":"Francisco Javier Astorga Ríos, Henrik Toft Simonsen","doi":"10.1007/s12033-025-01549-8","DOIUrl":"10.1007/s12033-025-01549-8","url":null,"abstract":"<p><p>Pyrethrins are powerful natural insecticides traditionally extracted from the flowers of Tanacetum cinerariifolium. While effective and environmentally friendly, their agricultural production is limited by genetic variability, environmental factors, and labor-intensive cultivation. Advances in understanding the pyrethrin biosynthetic pathway, including the discovery and heterologous synthesis of key enzymes, have created new opportunities to rethink production methods. This review covers current knowledge of pyrethrin biosynthesis, focusing on precursor pathways and the challenges that hinder their heterologous production. We also discuss the remaining gaps and how synthetic biology and metabolic engineering can solve these issues. By shifting the focus from traditional flower farming to engineered cell factories, we suggest a new approach for achieving scalable, consistent, and sustainable pyrethrin production.</p>","PeriodicalId":18865,"journal":{"name":"Molecular Biotechnology","volume":" ","pages":"2659-2672"},"PeriodicalIF":3.2,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145900795","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":"Interplay Between Sestrin Proteins and Ferroptosis: A Comprehensive Review of Regulatory Mechanisms.","authors":"Yawei Wu, Yunfeng Sun, Caterina Fede, Carla Stecco","doi":"10.1007/s12033-025-01539-w","DOIUrl":"10.1007/s12033-025-01539-w","url":null,"abstract":"<p><p>Ferroptosis, a novel form of programmed cell death, is closely linked to the imbalance between cellular oxidative stress and antioxidant defenses. Studies have shown that the occurrence and progression of ferroptosis are associated with Nrf2 and ROS levels, providing important guidance for ferroptosis research and the development of novel therapeutic strategies targeting Nrf2/ROS-related mechanisms. Despite its potential in treating various diseases, the clinical application of ferroptosis modulation is limited due to an insufficient interventional strategy and mechanism. Sestrin proteins are highly conserved family proteins induced by stress and injury. They function in mTORC regulation, ROS inhibition, and leucine binding. Emerging direct evidences suggest sestrin proteins inhibit ferroptosis in various pathological contexts, and numerous studies of sestrin proteins and Nrf2/ROS (the core to ferroptosis) have provided a series of indirect evidence that sestrin proteins and ferroptosis are strongly correlated. In the present study, the regulatory effects of sestrin proteins on ferroptosis/Nrf2/ROS were reviewed to describe the interplay between sestrin proteins and ferroptosis, alongside exploring their potential mechanisms. The present study represents the first comprehensive review dedicated to examining the relationship between ferroptosis and sestrin proteins. This work offers clinicians and researchers a thorough framework for assessing the dynamics of ferroptosis and sestrin proteins.</p>","PeriodicalId":18865,"journal":{"name":"Molecular Biotechnology","volume":" ","pages":"2605-2613"},"PeriodicalIF":3.2,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145669208","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":"Comparative Genomics of High-Yielding Komagataeibacter diospyri Mutants Induced by Ultraviolet Light.","authors":"Singhaneit Phanaphitakkul, Ponsit Sathapondecha, Somporn Tanskul","doi":"10.1007/s12033-025-01520-7","DOIUrl":"10.1007/s12033-025-01520-7","url":null,"abstract":"<p><p>Bacterial cellulose (BC) is one of the biodegradable materials that is produced by BC-producing bacteria and is widely used in various industries. In previous studies, we isolated high-yield BC-producing Komagataeibacter diospyri MI 2 and analyzed its genomes. In this study, we aimed to improve the BC production ability of K. diospyri MI 2 by UV light and to investigate BC-regulating genes by comparative genomics. Of the 17 surviving colonies after UV irradiation, most produced significantly more BC higher than the wild type, while K. diospyri mutants B, G, and O had the highest BC yield. The properties of BC were analyzed by SEM and X-ray diffraction. The results showed that the BC produced by the K. diospyri mutants was denser than that of the wild type but did not significantly change crystallinity. The whole-genome sequencing and comparative genomics were performed to explore the genes involved in the improvement of BC in the K. diospyri mutants. The result showed that the descriptive statistics of the assembled genomes of the K. diospyri mutants were similar to that of the wild type. When comparing their genomes, we found that genes, including galE, aes, and bfr, which were likely involved in BC biosynthesis, disappeared in the K. diospyri mutants. In addition, variant analysis was performed, and SNPs and InDels located on the CDS of genes, including the response regulator, efflux transporter outer membrane subunit, chloride channel protein, and ribonuclease E, could be potential biomarkers for higher BC production. Our study provided the K. diospyri mutants by UV mutagenesis and explored the set of genes possibly involved in BC production.</p>","PeriodicalId":18865,"journal":{"name":"Molecular Biotechnology","volume":" ","pages":"2704-2714"},"PeriodicalIF":3.2,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13279589/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145757146","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Repurposing Ammi visnaga Furanocoumarins as Potent Squalene Epoxidase Inhibitors to Disrupt Lipid Metabolism: An Integrated Phytochemical, In Vitro, and In Silico Study.","authors":"Emadeldin M Kamel, Doaa A Abdelrheem, Fahad M Alshabrmi, Maha A Alwaili, Faris F Aba Alkhayl, Al Mokhtar Lamsabhi","doi":"10.1007/s12033-025-01524-3","DOIUrl":"10.1007/s12033-025-01524-3","url":null,"abstract":"<p><p>Herein, nine coumarins were isolated and characterized from Ammi visnaga, prompting a comprehensive evaluation of their pharmacological potential. An in silico target selection approach was initially employed to identify plausible protein targets, which, combined with a repurposing rationale, prioritized squalene epoxidase (SQLE) for detailed investigation. The in vitro SQLE inhibition assay demonstrated that khellin, khellol, and visnagin exhibited low-micromolar IC₅₀ values (3.48 ± 0.23, 2.83 ± 0.18, and 2.74 ± 0.15µM, respectively), rivaling the reference inhibitor (2.75 ± 0.20µM). Enzyme- kinetic studies confirmed a competitive inhibition mechanism, with K_i values in the low micromolar range. Subsequent docking and molecular dynamics simulations corroborated these findings, revealing that each active coumarin remains stably engaged within the SQLE active site. Free-energy analyses (MM/PBSA) further underscored their favorable binding energetics, while free-energy landscape (FEL) calculations indicated well-defined and energetically accessible conformations for the inhibitor-enzyme complexes. Moreover, key structural and energetic MD parameters collectively demonstrated stable interactions and minimal perturbations to the enzyme's global fold. An ADMET assessment revealed high oral absorption potential, no immediate concerns regarding P-glycoprotein efflux, and generally favorable physicochemical characteristics, despite some predicted inhibitory activity against specific cytochromeP450 isoforms. Overall, these data suggest that naturally derived coumarins from Ammi visnaga-especially khellol, khellin, and visnagin-can effectively target SQLE, highlighting their potential for antifungal and possibly anticancer applications. This study illustrates the value of integrating phytochemical isolation, in silico repurposing, enzyme-based screening, and advanced MD simulation workflows to accelerate the discovery of promising new inhibitors from medicinal plants.</p>","PeriodicalId":18865,"journal":{"name":"Molecular Biotechnology","volume":" ","pages":"2715-2738"},"PeriodicalIF":3.2,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145715150","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}