Chemical biology & drug design最新文献

{"title":"STGAT: A Novel Spatiotemporal Graph Attention Approach for Dynamical Trajectory Prediction.","authors":"Haowei Tong, Ningjie Zhang, Zhouyu Lu, Ting Wei, Hai-Feng Chen","doi":"10.1111/cbdd.70319","DOIUrl":"10.1111/cbdd.70319","url":null,"abstract":"<p><p>Predicting the complex motion trajectories of biological macromolecules, especially proteins, poses a significant challenge in biology. Although the traditional molecular dynamics (MD) simulation method offers insights into molecular motion, it is constrained by intensive computational demands and relatively short time scales. To address these challenges, we developed the STGAT (spatiotemporal graph attention networks) model, integrating protein locus timing analysis and graph attention mechanism to predict dynamics trajectory of proteins. This approach could accurately and quickly predict and analyze the motion trajectory of proteins. To verify our model, we selected a variety of intrinsically disordered proteins (IDP) and structured proteins for experiments. The model was evaluated comprehensively using four important criteria: RMSD, Laplace Diagram, Rg, and Cα chemical shift. The RMSD values of test systems are relatively low (below 20 Å), and the RMSD values of shorter IDP and structured proteins can be maintained below 15 Å. The distribution of 𝜑 and 𝜓 angles between the predicted values and the real values from MD trajectories is similar, and the Rg value of the predicted trajectory is also very close to that from MD trajectories. Furthermore, the predicted value of Cα chemical shift was very close to the experimental value. This shows that our STGAT model can not only accurately identify the spatial characteristics of proteins, but also accurately predict the dynamic behavior of IDPs. In subsequent experiments, our STGAT model successfully extended predictions over longer trajectory prediction, demonstrating high accuracy within the initial 0-80 ns time frame. Ablation experiment shows that four edge and node features are advantageous for enhancing model performance. Our research provides a new perspective and a powerful tool for predicting the real-time dynamic trajectory of biomacromolecules.</p>","PeriodicalId":93931,"journal":{"name":"Chemical biology & drug design","volume":"107 5","pages":"e70319"},"PeriodicalIF":3.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147990515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integrative Multi-Omics and Molecular Simulations Identify PRKCD as a Biological Modulator in Colon Adenocarcinoma: Validation With Phoenix dactylifera Phytochemicals and Comparison With Rottlerin.","authors":"Mohd Adnan, Arif Jamal Siddiqui, Mousa Alreshidi, Malvi Surti, Mitesh Patel","doi":"10.1111/cbdd.70302","DOIUrl":"10.1111/cbdd.70302","url":null,"abstract":"<p><p>Colorectal cancer (CRC) is the leading cause of cancer-related deaths worldwide. Colon adenocarcinoma (COAD), the most common histological subtype, is characterized by a poor prognosis in advanced stages due to significant molecular heterogeneity. Protein kinase C delta (PKCδ), encoded by PRKCD, is a context-dependent regulatory kinase in tumor biology. Its expression, genomic alterations, and binding interactions with phytochemicals from Phoenix dactylifera were studied using a comprehensive in silico approach. PRKCD was found to be downregulated in all TCGA-COAD tumor subgroups when compared to normal tissue. The survival analysis failed to show a statistically significant association between PRKCD expression and overall or disease-free survival; thus, the protein is more likely to be a biological modulator than a prognostic marker. Mutational profiling revealed missense substitutions and copy number variations in COAD. The drug-like properties of 46 phytochemicals from P. dactylifera were evaluated, and only five compounds passed all the filters. Docking against the C2 regulatory domain of PKCδ (PDB ID: 1YRK) revealed (Z)-4-Methoxy-3,3',5,5'-tetrahydroxystilbene (PubChem CID: 13499471) as the highest-scoring ligand at -7.0 kcal/mol. Rottlerin, the validated PKCδ inhibitor, was used as a positive control and had a score of -7.3 kcal/mol at the same binding site. Both complexes were subjected to 100 ns molecular dynamics (MD) simulations under equated conditions. Several parameters, including backbone RMSD, RMSF, radius of gyration (Rg), solvent-accessible surface area (SASA), hydrogen-bond counts, principal component analysis (PCA), and free-energy landscape (FEL) profiling, all indicated stable conformations for the two complexes. The lead phytocompound showed very similar behaviour to the positive control, thereby reinforcing its potential as a PRKCD modulator. The results indicate that further experimental studies on P. dactylifera-derived stilbenoids in COAD are warranted.</p>","PeriodicalId":93931,"journal":{"name":"Chemical biology & drug design","volume":"107 5","pages":"e70302"},"PeriodicalIF":3.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147792224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Acacetin Attenuates Heatstroke-Induced Acute Liver Injury by Targeting the c-Jun/PTGS2 Pathway.","authors":"Xiaolong Shu, Yizhan Wu, Yi Chen, Yuhang Song, Zefa Xiao, Hongrui Yuan, Boyi Qin, Weihao Chai, Kairui Huang, Fei Guo","doi":"10.1111/cbdd.70308","DOIUrl":"10.1111/cbdd.70308","url":null,"abstract":"<p><p>Heatstroke-induced acute liver injury (HS-ALI) is primarily driven by hepatic oxidative stress and inflammation. Acacetin (5,7-dihydroxy-4'-methoxyflavone, AC) is a naturally occurring O-methylated flavone derived from Chrysanthemum × morifolium (Ramat.) Hemsl., a hybrid species with the parentage C. argyrophyllum × C. dichrum × C. indicum × C. nankingense × C. zawadzkii. Known for its antioxidant, hepatoprotective, and anti-inflammatory properties, this compound has not been previously investigated for its effects on HS-ALI. This study integrated network pharmacology, molecular docking, molecular dynamics simulations (MDS), and in vivo experiments to evaluate the efficacy and mechanism of AC. Mice were randomized into normal control, heatstroke control, AC-pretreated (25 or 50 mg/kg/d) heatstroke groups, as well as groups treated with the c-Jun (protein symbol JUN; encoded by the Jun gene) and its N-terminal kinase activator (anisomycin) alone or in combination with AC (50 mg/kg/d). Liver injury, oxidative stress, the c-Jun and prostaglandin-endoperoxide synthase 2 (PTGS2) pathway, and ferroptosis were assessed using histopathology, western blot, and quantitative polymerase chain reaction (qPCR). Network pharmacology and molecular docking identified JUN and PTGS2 as core targets of AC, demonstrating stable binding, which was further validated by MDS. In vivo, AC pretreatment significantly alleviated histopathological damage and oxidative stress, suppressed activation of the c-Jun/PTGS2 pathway, and inhibited key markers of hepatic ferroptosis-effects that were confirmed in agonist challenge experiments. In conclusion, AC ameliorates HS-ALI likely by inhibiting the c-Jun/PTGS2 axis and attenuating ferroptosis, highlighting its potential as a candidate compound for HS-ALI.</p>","PeriodicalId":93931,"journal":{"name":"Chemical biology & drug design","volume":"107 5","pages":"e70308"},"PeriodicalIF":3.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147824710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multi-Omics Analysis and Experimental Verification Reveal Multiple Roles of tRNA-Derived Fragments in Nasopharyngeal Carcinoma.","authors":"Liang Gu, Tianye Qian, Xin Chen, Yizhi Ge, Dan Zong, Xia He","doi":"10.1111/cbdd.70313","DOIUrl":"10.1111/cbdd.70313","url":null,"abstract":"<p><p>tRNA-derived small RNAs (tsRNAs) are small single-stranded RNAs cleaved from precursor and mature tRNAs. Aberrant expression of tsRNAs has been reported in multiple cancers, suggesting their potential as novel biomarkers and therapeutic targets. However, the role of tsRNAs in nasopharyngeal carcinoma (NPC) remains unclear. This study aimed to investigate tsRNA expression profiles in serum exosomes of NPC and explore the function of dysregulated tsRNAs. Serum samples from 30 NPC patients and 30 healthy controls, as well as 10 pairs of NPC tumor and adjacent normal tissues were collected. Serum exosomes were isolated by ultracentrifugation and identified using transmission electron microscopy. Exosomal tsRNA expression was analyzed by high-throughput sequencing in 3 paired samples. Dysregulated tsRNAs were validated by RT-qPCR in NPC cell lines (5-8F, CNE1, CNE2), NP69 cells, clinical serum exosomes and tissues. ROC curves were used to evaluate diagnostic values. CCK-8, EdU, colony formation and Transwell assays were performed to assess cell functions. GO and KEGG enrichment analyses were conducted to functionally annotate target genes and identify significantly enriched biological pathways. The expression of 247 tsRNAs varied significantly in serum exosomes, including 142 upregulated and 105 down-regulated, in NPC patients compared with healthy controls. RT-qPCR validation demonstrated that the expression levels of tRNA-Lys-CTT-1-M5 and tRNA-Thr-TGT-2 were significantly upregulated in NPC cells, tumor tissues, and serum exosomes compared with their normal nasopharyngeal cell, tissue, and serum exosome counterparts from healthy individuals. And in the diagnosis of NPC, the AUC values of exosomal tRNA-Lys-CTT-1-M5 and tRNA-Thr-TGT-2 based on ROC curve analysis were 0.88 and 0.81, respectively. Functional experiments showed that tRNA-Lys-CTT-1-M5 and tRNA-Thr-TGT-2 promoted NPC cell proliferation, while tRNA-Thr-TGT-2 enhanced cell migration. These results indicate that tRNA-Thr-TGT-2 plays an important role in the pathogenesis of nasopharyngeal carcinoma (NPC) and has the potential to serve as a novel diagnostic biomarker. Furthermore, tRNA-Thr-TGT-2 is expected to become a promising therapeutic target for the treatment of NPC.</p>","PeriodicalId":93931,"journal":{"name":"Chemical biology & drug design","volume":"107 5","pages":"e70313"},"PeriodicalIF":3.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147944195","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic Potential of Berberine and Metformin: Unlocking Enhanced Anti-Diabetic Efficacy.","authors":"Ravi Bhushan, Md Tabish Rehman, Mohamed F AlAjmi, Mohammad Rizwan Alam, Safikur Rahman, Pawan K Dubey","doi":"10.1111/cbdd.70317","DOIUrl":"10.1111/cbdd.70317","url":null,"abstract":"<p><p>Gestational diabetes mellitus (GDM) is a complex metabolic disorder characterized by glucose intolerance during pregnancy, posing significant health risks to both the mother and fetus. Current therapeutic options, including Metformin, show limitations, highlighting the need for novel, or adjunctive treatments to improve outcomes. This study aimed to identify novel and adjunctive phytocompounds with therapeutic potential against GDM using computational and experimental approaches. Text mining was employed to compile a phytochemical library, followed by molecular docking using AutoDock Vina against 17 GDM-associated targets. Drug-likeness, pharmacophore scoring, ADMET screening, molecular dynamics simulation, and in vitro studies were conducted to prioritize potent candidates. Berberine emerged as a promising anti-GDM compound based on docking scores, binding energies, and hydrogen bond interactions with GDM receptors. It achieved the highest pharmacophore selectivity score of 19.71 and met all drug-likeness criteria. Berberine demonstrated favorable renal excretion, high intestinal absorption (HIA) with 100% CaCO₂ permeability, and acceptable blood-brain barrier (BBB) permeability. MD simulation revealed the high stability of Berberine. In vitro assays confirmed high glucose uptake (40.88 ± 0.51) and increased insulin secretion (129.78 ± 1.26) in the PANC-1 cell line in the Berberine-treated group as compared to the Metformin, revealing its superior anti-diabetic activity. Further, the group treated in combination of Berberine and Metformin showed the highest glucose uptake (50.63 ± 0.47) and insulin secretion (173.66 ± 1.78). The combined computational and experimental findings suggest that Berberine, a non-toxic phytochemical, holds potential as an effective therapeutic candidate for GDM. Its robust binding, high selectivity, enhanced activity and stability make it a promising lead compound for further development. Furthermore, the anti-diabetic effect is augmented when Berberine and Metformin are used together, indicating the synergistic potential of Berberine and Metformin in treating hyperglycaemic conditions like GDM.</p>","PeriodicalId":93931,"journal":{"name":"Chemical biology & drug design","volume":"107 5","pages":"e70317"},"PeriodicalIF":3.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148019325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel 10-Alkoxy 1,4-Dien-3-One Estranes as Multitarget Anticancer Agents Against Estrogen-Positive Breast Cancer.","authors":"Ivana Kuzminac, Sofija Bekić, Milica Stevanović, Julia Scholda, Florian Kopp, Edward Petri, Anđelka Ćelić, Marija Sakač","doi":"10.1111/cbdd.70321","DOIUrl":"10.1111/cbdd.70321","url":null,"abstract":"<p><p>Breast cancer remains the most prevalent cancer among women, driving the continuous search for novel anticancer agents. In this study, a series of 10-alkoxy steroids containing a 1,4-dien-3-one moiety was synthesized via a one-step dearomatization of the A-ring of estradiol and an estrane derivative with a D-homo lactone moiety. All compounds exhibited favorable in silico ADMET properties, while five derivatives showed significant cytotoxic activity in vitro. The strongest effects against the estrogen-positive breast cancer cell line MCF-7 were observed for two 10β-methoxy, one 10β-butoxy, and two 10β-propargyloxy derivatives. The activity of the 10β-butoxy-17β-hydroxy and 10β-propargyloxy-17β-hydroxy steroids correlates with strong binding affinity toward estrogen receptor α and inhibition of AKR1C3 and AKR1C4 enzymatic activity. Additionally, the propargyloxy derivative showed substrate-like binding to human recombinant aromatase. Molecular docking results are in qualitative agreement with these findings, predicting binding modes similar to known ligands and possible hydrophobic interactions between the C-10 alkoxy groups and the active sites of target proteins, particularly the heme group of aromatase. These results highlight novel estrane derivatives as promising candidates for estrogen-positive breast cancer therapy through combined effects involving AKR1C3 inhibition and interaction with aromatase and estrogen receptor.</p>","PeriodicalId":93931,"journal":{"name":"Chemical biology & drug design","volume":"107 5","pages":"e70321"},"PeriodicalIF":3.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148038499","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cepharanthine Reverses Gefitinib Resistance in NSCLC by Concurrently Inhibiting AKT/P70S6K Survival Signaling and Activating STING-Mediated Immune Response.","authors":"Li-Ping Kang, Hui-Hui Chen, Tong-Tong Lv, Hua-Jing Huang, Dong-Hui Huang, Ying-Qing Chen, Ze-Bo Jiang","doi":"10.1111/cbdd.70298","DOIUrl":"10.1111/cbdd.70298","url":null,"abstract":"<p><p>Acquired resistance to Epidermal Growth Factor Receptor (EGFR) tyrosine kinase inhibitors (TKIs), such as gefitinib, remains a major therapeutic challenge in EGFR-mutant non-small cell lung cancer (NSCLC). Here, we report that cepharanthine (CEP), a natural bisbenzylisoquinoline alkaloid, effectively reverses gefitinib resistance through concurrent suppression of the AKT/P70S6K survival axis and activation of the Stimulator of Interferon Genes (STING)-mediated innate immune pathway. In gefitinib-resistant H1975 cells (EGFR L858R/T790M), CEP monotherapy significantly inhibited proliferation and induced mitochondrial apoptosis. Notably, CEP synergized with gefitinib to enhance therapeutic efficacy. RNA sequencing and functional validation revealed that CEP activates the STING/TANK-Binding Kinase 1 (TBK1)/Interferon Regulatory Factor 3 (IRF3) signaling cascade, resulting in robust production of T-cell chemoattractants C-X-C Motif Chemokine Ligand 9 (CXCL9), C-X-C Motif Chemokine Ligand 10 (CXCL10), and C-C Motif Chemokine Ligand 5 (CCL5). Critically, the STING inhibitor H-151 abolished CEP's antitumor effects in vitro. Our findings reveal a novel dual mechanism action of CEP and nominate it as a potential candidate for overcoming TKI resistance in NSCLC.</p>","PeriodicalId":93931,"journal":{"name":"Chemical biology & drug design","volume":"107 5","pages":"e70298"},"PeriodicalIF":3.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147792158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel Donepezil-Chalcone Hybrids as Potential Multifunctional Anti-Alzheimer's Disease Agents: Design, Synthesis, Computational Simulation, and In Vitro/In Vivo Biological Evaluation.","authors":"Zhiqi Lin, Zhenze Jiang, Die Chen, Yuanxiu Liu, Zhixin He, Wenjie Ning, Sihong Wang, Liping Guan","doi":"10.1111/cbdd.70316","DOIUrl":"10.1111/cbdd.70316","url":null,"abstract":"<p><p>A novel series of donepezil-chalcone including pyridine, piperazine, phenylamide skeleton hybrids were designed, synthesized, and evaluated for their inhibitory activities against AChE and BChE. Subsequently, a subset of these derivatives was investigation to inhibit Aβ_1-42 aggregation and promote Aβ_1-42 disaggregation effects. Among them, compounds 8b, 8c, 8j, and 8ab possessing good activity were further assayed for their inhibitory effects on BACE-1 and GSK3β, as well as their PI displacement activity. 8b (AChE, IC₅₀: 0.11 μM; BChE, IC₅₀: 0.18 μM; Aβ_1-42 aggregation, IC₅₀: 3.40 μM; their ability to promote Aβ_1-42 disaggregation, IC₅₀: 4.53 μM; BACE-1, IC₅₀: 1.82 μM; GSK3β, IC₅₀: 0.98 μM) exhibited prominent bioactivities across the above assays. Meanwhile, the molecular docking and the molecular dynamics simulations were performed to analyze the interactions between 8b and the key amino acid residues of the target proteins, which verified the stability of the corresponding protein ligand complexes. Furthermore, 8b significantly attenuated the cytotoxicity induced by Fe³⁺ and Cu²⁺ in BV-2 microglial cells, L-Glu in HT-22 hippocampal neuronal cells, and Aβ_1-42 in both BV-2 and SH-SY5Y neuroblastoma cells. Additionally, 8b reduced the levels of intracellular ROS and NO in LPS-stimulated BV-2 cells, demonstrating potent anti-inflammatory and neuroprotective properties. Acute toxicity tests in mice confirmed the safety profile of 8b. In in vivo studies, compound 8b effectively protected against neuroinflammation 8b ameliorated cognitive deficits in mice induced by AlCl₃ combined with L-galactose, which was associated with the upregulation of p-GSK3β and the downregulation of p-Tau expression. In conclusion, 8b holds great potential as a promising multitarget-directed new lead compound for the treatment of AD.</p>","PeriodicalId":93931,"journal":{"name":"Chemical biology & drug design","volume":"107 5","pages":"e70316"},"PeriodicalIF":3.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148007763","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, Synthesis and Molecular Modeling Studies of Triazole Derivatives as Aromatase İnhibitors.","authors":"Emine Rana Bağcı, Hayrani Eren Bostancı, Şennur Görgülü, Merve Yıldırım, İsmail Çelik, Ulviye Acar Çevik","doi":"10.1111/cbdd.70322","DOIUrl":"10.1111/cbdd.70322","url":null,"abstract":"<p><p>Based on the structural characteristics of non-steroidal aromatase inhibitors used in the treatment of estrogen receptor-positive (ER+) breast cancer, a novel series of 1,3,4-triazole derivatives was designed and synthesized in this study. The cytotoxicity of the synthesized compounds was evaluated against the MCF-7 human breast cancer cell line using the MTT assay. In contrast, the L929 mouse fibroblast cell line was employed as a normal cell model to assess selectivity. Among the tested derivatives, compounds 6e and 6g exhibited significant cytotoxic activity against MCF-7 cells, with IC₅₀ values of 19.96 μM and 15.75 μM, respectively, demonstrating stronger activity than the reference drug cisplatin (21.42 μM). In contrast, compounds 6k and 6l showed lower cytotoxicity toward L929 cells and displayed favorable selectivity profiles. Based on their cytotoxic potency and selectivity indices, compounds 6g, 6e, 6l, and 6k were selected for further biological and in silico investigations. Aromatase inhibition assays revealed that these compounds inhibited the enzyme with IC₅₀ values of 8.59, 11.98, 11.41, and 7.69 μM, respectively. Molecular docking analysis demonstrated that the selected compounds exhibited binding interactions similar to letrozole within the aromatase active site. Based on combined cytotoxicity, enzyme inhibition, molecular docking, and ADME predictions, compound 6l emerged as the most promising candidate as a potential non-steroidal aromatase inhibitor.</p>","PeriodicalId":93931,"journal":{"name":"Chemical biology & drug design","volume":"107 5","pages":"e70322"},"PeriodicalIF":3.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147990472","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fucoidan: An Update on Function, Role in Human Health and Applications.","authors":"Sharon Critelli, Marilena Celano","doi":"10.1111/cbdd.70310","DOIUrl":"10.1111/cbdd.70310","url":null,"abstract":"<p><p>Fucoidan is a polysaccharide bioactive compound, mainly from brown algae, characterized by multiple biological activities, including anti-inflammatory, anticoagulant, anticancer, antioxidant, antiviral, and cardioprotective properties. In addition, growing scientific evidence supports its epigenetic potential and ability to modulate autophagic mechanisms, two crucial aspects for the treatment and prevention of chronic diseases, such as cancer, inflammation, and aging. For this reason, Fucoidan is a promising candidate for a wide range of applications, both as a bioactive component of drug delivery systems in order to improve their stability, bioavailability, and potentially reduce their side effects, and as an adjuvant in drug therapies. The aim of this review is to provide an update on the correlation between properties and distinctive chemical characteristics, to underline an interesting emerging role in epigenetics and autophagy and to be a new key point for preclinical and clinical studies, in order to better understand their properties and possible new therapeutic and biomedical applications.</p>","PeriodicalId":93931,"journal":{"name":"Chemical biology & drug design","volume":"107 5","pages":"e70310"},"PeriodicalIF":3.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13157028/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147864793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}