{"title":"Biotransformation of vinblastine into vincristine using a fungal endophyte <i>Fusarium equiseti</i> along with the assessment of its antiangiogenic properties.","authors":"Gauri Srivastava, Ruchika Mittal, Nidhi Srivastava, Sarita Srivastava, Deepak Ganjewala","doi":"10.1515/znc-2024-0263","DOIUrl":"https://doi.org/10.1515/znc-2024-0263","url":null,"abstract":"<p><p>This study focuses on the microbial biotransformation of vinblastine to vincristine, a compound with enhanced anticancer efficacy compared to vinblastine utilizing a fungal endophyte <i>Fusarium equiseti</i>, isolated from <i>Catharanthus roseus</i>. Additionally, the antiangiogenic properties of the resulting vincristine were evaluated <i>in vivo</i> using the chick chorioallantoic membrane assay. The biotransformation was conducted in liquid medium containing vinblastine (0.6-2.4 mM), and <i>F. equiseti</i> spore suspension (50-150 µL) by incubating at 30 °C, pH 5.6, and 200 rpm for eight days. After the reaction was over, products were extracted using methanol and analyzed by LC-MS/MS. The results confirmed the production of vincristine from vinblastine in different sets of biotransformation reactions. In biotransformation reaction-1, which comprised of vinblastine (0.6 mM) and fungal inoculum 150 µL (82 × 10<sup>4</sup> spores/mL), 92 % of vinblastine was converted into vincristine on 8th day of incubation. The vincristine produced demonstrated significant antiangiogenetic properties in the chick chorioallantoic membrane assay in a dose-dependent manner. The antiangiogenic properties of vincristine produced was comparable to standard vincristine. Hence, the study revealed that <i>F. equiseti</i> present a viable alternative to produce vincristine from vinblastine. To our knowledge, this is the first report on <i>F. equiseti</i> highlighting its vinblastine biotransformation potential.</p>","PeriodicalId":49344,"journal":{"name":"Zeitschrift Fur Naturforschung Section C-A Journal of Biosciences","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143677324","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}
Shoaib Khan, Tayyiaba Iqbal, Tayyaba Zahoor, Rafaqat Hussain, Mohammad Shahidul Islam, Kholood A Dahlous
{"title":"Insight the confirmation of benzothiazolidinone-derived thiadiazole scaffolds as promising antiurease and anti-Alzheimer agents: synthesis, <i>in vitro</i>, and <i>in silico</i> investigations.","authors":"Shoaib Khan, Tayyiaba Iqbal, Tayyaba Zahoor, Rafaqat Hussain, Mohammad Shahidul Islam, Kholood A Dahlous","doi":"10.1515/znc-2024-0243","DOIUrl":"https://doi.org/10.1515/znc-2024-0243","url":null,"abstract":"<p><p>Alzheimer's disease is a serious neurological disorder, and traditional therapies for Alzheimer's, like radiation and surgical procedures, as well as chemotherapeutics, are usually linked with multiple negative consequences. Finding a novel therapeutic anti-Alzheimer agent with high efficacy and minimal side effects, we have designed and synthesized benzothiazolidinone-derived thiadiazole-based Schiff base derivatives (<b>1-15</b>). Biological assessment of these compounds was carried out against acetylcholinesterase and butyrylcholinesterase, and all the derivatives showed varying degrees of inhibitory activity. Analog <b>8</b> (IC<sub>50</sub> = <b>3.60 ± 0.20</b> and <b>4.10 ± 0.20 μM</b> for acetylcholinesterase and butyrylcholinesterase, respectively) demonstrated spellbinding efficacy in contrast to standard donepezil (IC<sub>50</sub> = <b>50 ± 0.10</b> and <b>8.10 ± 0.20 μM</b>). The surpassing inhibition of analog <b>8</b> is due to highly reactive CF<sub>3</sub> moiety at the <i>para</i>-position, inhibiting the enzymes via strong hydrogen bond. Analog <b>7</b> with IC<sub>50</sub> value of <b>5.70 ± 0.10</b> and <b>6.20 ± 0.40 μM</b> was also found with strong therapeutic potential than standard drug. The strong inhibition potential of lead compounds was also evaluated under enzyme kinetics and spellbinding potential was observed. Biological effectiveness of potent compounds was validated by visualizing the binding interactions via <i>in silico</i> molecular docking study and prediction of drug-likeness via ADME analysis. All the synthesized compounds were analyzed for their structural confirmation via <sup>1</sup>HNMR, <sup>13</sup>CNMR, and HREI-MS.</p>","PeriodicalId":49344,"journal":{"name":"Zeitschrift Fur Naturforschung Section C-A Journal of Biosciences","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143671504","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}
Rafi Ullah, Muhammad Siraj, Javed Iqbal, Banzeer Ahsan Abbasi
{"title":"Potential of curcumin and its derivatives, modern insights on the anticancer properties: a comprehensive overview.","authors":"Rafi Ullah, Muhammad Siraj, Javed Iqbal, Banzeer Ahsan Abbasi","doi":"10.1515/znc-2024-0220","DOIUrl":"https://doi.org/10.1515/znc-2024-0220","url":null,"abstract":"<p><p>Globally, cancer is the top cause of mortality, placing a heavy load on the medical system. One of the first known secondary metabolites is curcumin, a bioactive substance. This study aims to emphasize the chemopreventive and chemotherapeutic properties of curcumin and its derivatives, therefore, offering important insights for the possible creation of certain supplemental medications for the treatment of different cancers. Electronic Google databases, including Google scholar, ResearchGate, PubMed/Medline, and ScienceDirect, were searched to gather pertinent data about the chemopreventive and chemotherapeutic effects of curcumin and its derivatives. Various studies have revealed a diverse array of significant biological effects. The majority of investigations pertaining to the potential anticancer effects and associated processes are currently in the experimental preclinical stage and lack sufficient clinical trial data to validate their findings. Clinical research is further needed to clarify the molecular processes and specific targeted action of curcumin and its derivatives, as well as their potential for toxicity and side effects in humans, in order to open up new therapeutic avenues for treating cancer.</p>","PeriodicalId":49344,"journal":{"name":"Zeitschrift Fur Naturforschung Section C-A Journal of Biosciences","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143665185","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}
Syarifah Nadhirah Wan Idrus, Wan Mohd Nuzul Hakimi Wan Salleh, Abubakar Siddiq Salihu, Mohd Hafiz Arzmi, Carlos L Cespedes-Acuña
{"title":"Unveiling the essential oil composition and bioactivities of <i>Piper frustratum</i> Boerl.","authors":"Syarifah Nadhirah Wan Idrus, Wan Mohd Nuzul Hakimi Wan Salleh, Abubakar Siddiq Salihu, Mohd Hafiz Arzmi, Carlos L Cespedes-Acuña","doi":"10.1515/znc-2024-0227","DOIUrl":"https://doi.org/10.1515/znc-2024-0227","url":null,"abstract":"<p><p>This study aimed to investigate the chemical composition, and anticholinesterase and anti-tyrosinase activities of the essential oil extracted from the leaves of <i>Piper frustratum</i> Boerl., growing in Malaysia. Nineteen chemical components were identified using gas chromatography-flame ionization detection (GC-FID) and gas chromatography-mass spectrometry (GC-MS), accounting for 99.6 % of the essential oil. The identified major components include β-caryophyllene (12.6 %), β-asarone (10.7 %), myristicin (10.4 %), α-copaene (9.6 %), methyl eugenol (7.2 %), and β-cubebene (6.5 %). Anticholinesterase activity was assessed using the Ellman's method, while anti-tyrosinase activity was evaluated against mushroom tyrosinase. The essential oil demonstrated moderate inhibitory activity against acetylcholinesterase (IC<sub>50</sub> value of 84.2 μg/mL), butyrylcholinesterase (IC<sub>50</sub> value of 98.5 μg/mL), and tyrosinase (IC<sub>50</sub> value of 95.4 μg/mL) enzymes. This study is the first to report the chemical composition and bioactivities of the essential oil obtained from <i>P. frustratum</i>, which may have implications on the characterization, pharmaceutical, and therapeutic applications of <i>Piper</i> essential oils.</p>","PeriodicalId":49344,"journal":{"name":"Zeitschrift Fur Naturforschung Section C-A Journal of Biosciences","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143626604","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}
Ulviye Acar Cevik, Hakan Ünver, Hayrani Eren Bostancı, Burak Tüzün, Nurten İrem Gedik, Ümit M Kocyigit
{"title":"New hydrazone derivatives: synthesis, characterization, carbonic anhydrase I-II enzyme inhibition, anticancer activity and <i>in silico</i> studies.","authors":"Ulviye Acar Cevik, Hakan Ünver, Hayrani Eren Bostancı, Burak Tüzün, Nurten İrem Gedik, Ümit M Kocyigit","doi":"10.1515/znc-2024-0226","DOIUrl":"https://doi.org/10.1515/znc-2024-0226","url":null,"abstract":"<p><p>A new series of hydrazone derivatives (<b>1a-1l</b>) were prepared from a condensation reaction between different hydrazide derivatives and 3-formylbenzoic acid. Through the use of several spectral techniques, such as <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, and elemental analysis, the structures of the compounds were clarified. The crystal structure of compound <b>1d</b> was obtained by single-crystal X-ray crystallography. They were found to have inhibitory effects on the anticancer potentials and human carbonic anhydrase isoforms I and II. Compound <b>1d</b> was found to be the strongest inhibitor, with IC<sub>50</sub> values of 0.133 µM against hCA I. Also, compound <b>1l</b> showed the highest inhibitory activity with IC<sub>50</sub> values of 3.244 µM against hCA II. Moreover, their cytotoxic effects on rat glioma cell and colon adeno carcinoma cell lines were evaluated. According to the cytotoxicity results, compounds <b>1j</b> and <b>1l</b> exhibited the highest cytotoxicity on the HT29 cell, while compounds <b>1e</b>, <b>1g,</b> and <b>1l</b> showed the strongest cytotoxic effect on C6 cell line. Compound <b>1l</b>, which carries the methoxy substituent at the 3<sup>rd</sup> position on the phenyl ring, was effective against both cancer cells and showed the highest inhibitory effect on hCA II. The ADME/T properties and molecular docking of the molecules with the highest activity were examined.</p>","PeriodicalId":49344,"journal":{"name":"Zeitschrift Fur Naturforschung Section C-A Journal of Biosciences","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143626603","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}
Betül Kaya, Ulviye Acar Çevik, Pervin Soyer, Mehmet Taha Yıldız, Yusuf Özkay, Zafer Asım Kaplancıklı
{"title":"Design and synthesis of new 1,3,4-thiadiazoles as antimicrobial and antibiofilm agents.","authors":"Betül Kaya, Ulviye Acar Çevik, Pervin Soyer, Mehmet Taha Yıldız, Yusuf Özkay, Zafer Asım Kaplancıklı","doi":"10.1515/znc-2024-0294","DOIUrl":"https://doi.org/10.1515/znc-2024-0294","url":null,"abstract":"<p><p>This study assessed the <i>in vitro</i> antibacterial and antibiofilm properties of new 1,3,4-thiadiazole derivatives. <sup>1</sup>H NMR and <sup>13</sup>C NMR analyses were employed to confirm the structure of the synthesized compounds, the characterization is followed by assessments of their efficacy against <i>Bacillus subtilis</i> NRRL B478, <i>Staphylococcus aureus</i> ATCC 29213, <i>Escherichia coli</i> ATCC 25922, <i>Pseudomonas aeruginosa</i> ATCC 27853, as well as for antifungal activity against <i>Candida albicans</i> ATCC 90028 and <i>Candida krusei</i> ATCC 6258, using the broth microdilution method. Notably, among the tested compounds, compound <b>4a</b> exhibited the highest antimicrobial activity, with a minimal inhibitory concentration of 125 μg/mL against <i>P. aeruginosa</i> ATCC 27853 and significant antibiofilm activity, achieving 94 %, 98 % and 100 % biofilm inhibition at 250, 500 and 1,000 μg/mL, respectively. Besides, compound <b>4h</b> achieved 81 %, 89 % and 98 % <i>S. aureus</i> ATCC 29213 biofilm inhibition at 250, 500 and 1,000 μg/mL, respectively, and displayed potent antibacterial activity against this bacterium. Finally, the theoretical ADME properties of the compounds <b>4a</b>-<b>4h</b> were analyzed by calculations. This study has consolidated a base for the development of new antibacterial and antibiofilm agents and advanced our understanding of their potential mode of action against biofilm-associated infections.</p>","PeriodicalId":49344,"journal":{"name":"Zeitschrift Fur Naturforschung Section C-A Journal of Biosciences","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143527986","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":"Design and synthesis of 3-(azepan-1-ylsulfonyl)-<i>N</i>-aryl benzamide derivatives as potent carbonic anhydrase IX inhibitors with anticancer activities.","authors":"Mohammad A Khanfar, Mohammad Saleh","doi":"10.1515/znc-2024-0224","DOIUrl":"https://doi.org/10.1515/znc-2024-0224","url":null,"abstract":"<p><p>Carbonic anhydrase IX (CAIX) is known to be overexpressed in various tumors and plays a significant role in tumor development and progression. A series of 3-sulfonamide benzoate derivatives with a 7-membered azepane ring were synthesized and evaluated for their CAIX inhibitory activities. Most of the synthesized compounds successfully inhibited CAIX activities, exhibiting IC<sub>50</sub> values in the low nanomolar range. The most potent CAIX inhibitor was compound <b>26</b>, with an IC<sub>50</sub> of 19 nM. A structure-activity relationship analysis of the synthesized compounds was conducted, and molecular docking revealed strong coordination with the catalytic Zn<sup>2+</sup> metal, hydrophobic interactions of the azepane ring with a hydrophobic pocket, and π-stacking interactions of the aryl ring with an aromatic surface. The three most active analogues (<b>8</b>, <b>16</b>, and <b>26</b>) were further tested for their antiproliferative activities in the NCI-60 human tumor cell lines screen. Notably, compound <b>16</b> (CAIX, IC<sub>50</sub> = 310 nM) demonstrated potent growth inhibitory effects against several cancer cell lines.</p>","PeriodicalId":49344,"journal":{"name":"Zeitschrift Fur Naturforschung Section C-A Journal of Biosciences","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143527984","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}
Biswajit Basu, Dipanjana Ash, Ayon Dutta, Rajdip Goswami, Swarnali Dutta, Kevin Garala, Gehan M Elossaily, Devesh U Kapoor, Bhupendra G Prajapati
{"title":"Enhancing vaginal drug delivery: the nanoemulsion gel strategy.","authors":"Biswajit Basu, Dipanjana Ash, Ayon Dutta, Rajdip Goswami, Swarnali Dutta, Kevin Garala, Gehan M Elossaily, Devesh U Kapoor, Bhupendra G Prajapati","doi":"10.1515/znc-2024-0239","DOIUrl":"10.1515/znc-2024-0239","url":null,"abstract":"<p><p>In the 21st century, 75 % of women encounter vaginal malfunctions (cervicitis, mucoid ectopy, aerobic vaginitis, candidiasis, bacterial vaginosis, degenerated vaginitis, desquamative chronic vaginitis, and sexually transmitted infections) that clinically manifest as irritation, awkwardness, irregular bleeding, or evacuation. Vaginal drug delivery, an approach to treat the aforementioned diseases, primarily focuses on vaginal epithelium thickness, cyclic changes, vaginal secretions, mucus and enzymatic activity, pH, local microflora, and the presence of efflux transporters for their fabrication. There has been a growing interest in nanoemulsion gel for drug delivery to the vagina in comparison to conventional vaginal delivery systems (rings and gels). This review provides an in-depth examination of nanoemulsion gel formulation, highlighting key considerations such as the choice of vehicles, gel-forming agents, and permeation enhancers. It further explores formulation techniques, stability issues, and novel approaches like mucoadhesive and controlled-release systems. The biocompatibility and safety of nanoemulsion gels are also critically assessed, along with regulatory aspects. The paper underscores the growing significance of these formulations in the management of various vaginal conditions, including infections, hormonal therapies, and contraceptive applications. As nanoemulsion gels continue to evolve, their role in optimizing vaginal drug delivery systems offers considerable potential for improving therapeutic outcomes and patient compliance.</p>","PeriodicalId":49344,"journal":{"name":"Zeitschrift Fur Naturforschung Section C-A Journal of Biosciences","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143517023","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":"Emerging silk sericin-based formulation fortified with therapeutics in the management of diabetic wound and skin tissue regeneration.","authors":"Biswajit Basu, Monosiz Rahaman, Sourav Ghosh, Swarnali Dutta, Ashwini Kumar, Swarupananda Mukherjee, Sudarshan Singh","doi":"10.1515/znc-2024-0198","DOIUrl":"https://doi.org/10.1515/znc-2024-0198","url":null,"abstract":"<p><p>Sericin, a protein extracted from the cocoons of silkworms, has recently become an attractive biomaterial due to its potential as a good candidate for wound healing especially wounds seen in diabetic and immune-compromised patients. This review discusses the special biological nature of sericin such as its water-solubility and inherent moisturizing properties, antimicrobial, and antioxidant activities, which can act synergistically to foster ideal conditions for wound healing. The incorporation of sericin into composite wound dressings along with other natural and synthetic polymers was found to improve the mechanical properties, biocompatibility, and overall therapeutic performance. Moreover, the review draws attention toward sericin-based materials in diabetic wound healing with a focus on promoting rapid tissue regeneration and cell proliferation and enhancing clinical outcomes that conventional therapeutics cannot serve. The review also discusses the challenges associated with the production and application of sericin-based wound dressings and outlines the prospects for this emerging field. As research continues to advance, silk sericin holds the potential to revolutionize wound care, offering innovative solutions for the effective and holistic management of complex wounds.</p>","PeriodicalId":49344,"journal":{"name":"Zeitschrift Fur Naturforschung Section C-A Journal of Biosciences","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143460384","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}
Rushendran Rapuru, Rukaiah Fatma Begum, S Ankul Singh, Chitra Vellapandian, Nemat Ali, Abdullah F AlAsmari, Bhupendra G Prajapati
{"title":"Exploring the therapeutic potential of leriodenine and nuciferine from <i>Nelumbo nucifera</i> for renal fibrosis: an <i>In-silico</i> analysis.","authors":"Rushendran Rapuru, Rukaiah Fatma Begum, S Ankul Singh, Chitra Vellapandian, Nemat Ali, Abdullah F AlAsmari, Bhupendra G Prajapati","doi":"10.1515/znc-2024-0229","DOIUrl":"https://doi.org/10.1515/znc-2024-0229","url":null,"abstract":"<p><p>A major problem in chronic kidney illnesses is renal fibrosis. This research investigates the therapeutic potential of compounds derived from <i>Nelumbo nucifera</i> (Lotus). Comprehensive screening identified these compounds, which exhibit promising binding affinities with key targets associated with renal fibrosis. Leriodenine and Nuciferine demonstrate substantial potential by modulating critical targets such as PTGS2, JUN, EGFR, STAT3, mTOR, and AKT1. The identified biomolecule-target-pathway network highlights the intricate interactions underlying the therapeutic effects of lotus seed compounds in renal fibrosis. Strong binding affinities with PTGS2-PDBID:5F19, Leriodenine -8.99 kcal/mol and Nuciferine -9.33 kcal/mol, and JUN-PDBID:1S9K, Leriodenine -7.95 kcal/mol and Nuciferine -7.05 kcal/mol are shown by molecular docking investigations, indicating their potential as fibrotic process inhibitors. During 10 ns of molecular docking simulations, these compounds demonstrated robust hydrogen-bonding connections within the protein's active site, leading to a possible alteration in the conformation of the ligand-binding site. The research establishes the foundation for future experimental validation, clinical trials, to bridge the translational gap. The research combines target prediction, protein-protein interaction studies, and biomolecular screening to clarify the molecular pathways behind renal fibrosis. We also carried out <i>Insilico</i> molecular docking and carried out molecular dynamics simulation of the best compound identified to obtain more precise results.</p>","PeriodicalId":49344,"journal":{"name":"Zeitschrift Fur Naturforschung Section C-A Journal of Biosciences","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143383894","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}