Chemistry & Biodiversity最新文献

{"title":"Valorization of Hot Trub: Extraction and Nanoparticle Encapsulation for Antitumor Applications.","authors":"Lilian Tatiani Dusman Tonin, Isabella Salvat Luccas, Gabriela Barbosa da Silva, Giovanna Martins Domingos, Grazielle Jesus Dos Santos, Elisângela Düsman, Ana Beatriz Sousa Santana, Patricia Aline Bressiani, Ágatha Giovanna Fragoso, Angélica Priscila Parussolo Tonin, Eduardo César Meurer","doi":"10.1002/cbdv.71827","DOIUrl":"10.1002/cbdv.71827","url":null,"abstract":"<p><p>The brewing industry generates large amounts of waste containing bioactive compounds with potential applications in the pharmaceutical and cosmetic industries. This study optimized the extraction of bioactive compounds from hot trub using 70:30 (v/v) ethanol:water as the extraction solvent, with time and temperature optimized through an experimental design. The optimized extract exhibited high antioxidant activity and was rich in phenolic acids, flavonoids, and xanthohumol. The extract demonstrated promising photoprotective properties, with a sun protection factor of 13.84, suggesting its potential for dermocosmetic use. The extract was encapsulated in zein nanoparticles, including chitosan-coated and sodium caseinate-coated variants, to enhance stability, bioavailability, and bioactivity. The effect of the encapsulated extract on cell viability was evaluated against the MCF-7 breast cancer cell line. Results indicated that encapsulation in zein nanoparticles improved the in vitro effect of the extract on MCF-7 cell viability, with chitosan and sodium caseinate coatings enhancing this effect. These findings highlight hot trub as a sustainable source of bioactive compounds with potential for dermocosmetic applications and as a basis for further investigation in cancer research. Future studies should focus on evaluating the long-term stability of the nanoparticles and on assessing their biological activity in more complex models.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71827"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13659030/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149164504","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cytotoxicity and α-Amylase Inhibitory Activities of Limonoids From the Leaves of Azadirachta indica.","authors":"Ying Yang, Yu-Xin Yan, Ming-Hua Qiu","doi":"10.1002/cbdv.71835","DOIUrl":"10.1002/cbdv.71835","url":null,"abstract":"<p><p>Three new limonoids, azadiraindins H-J (1-3), together with three known analogues, were isolated from the leaves of Azadirachta indica. The structures of these compounds were elucidated by comprehensive spectroscopic analysis, including IR, MS, HR-ESI-MS, 1D NMR, and 2D NMR. In addition, all compounds exhibited cytotoxic activities in vitro against HL-60, A-549, MCF-7, and SW480 cell lines, with IC₅₀ values ranging from 7.51 to 21.97 µM. Notably, compound 2 demonstrated significant cytotoxicity.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71835"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13659024/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149165486","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design and Synthesis of Novel Biginelli Adducts: Anticancer Activity and In Silico Study.","authors":"Aida Iraji, Sara Moghadam Farid, Mohammadreza Eftekharian, Paniz Naseri, Mohammad Mahdavi, Mina Saeedi, Tahmineh Akbarzadeh","doi":"10.1002/cbdv.71810","DOIUrl":"10.1002/cbdv.71810","url":null,"abstract":"<p><p>In this study, we report the synthesis of 14 Biginelli adducts and the evaluation of their anticancer activity against three human cancer cell lines: MCF-7 (breast), SW480 (colon), and Hep-G2 (liver), as well as the noncancerous Hek-293 cell line. Among the synthesized derivatives, compound 8n emerged as the most potent, inducing significant cytotoxicity and apoptosis in MCF-7 cells. Structure-activity relationship (SAR) analysis showed that specific modifications, such as methyl and nitro substitutions, enhanced anticancer activity, whereas bulky substituents reduced potency. Further investigations confirmed that compound 8n induces cell cycle arrest at the S and G2/M phases, highlighting its antiproliferative mechanism. Molecular docking and molecular dynamics simulations suggest that compound 8n could bind to Eg5, a potential regulator of cell division. However, this study did not include direct biochemical testing of the protein target (Eg5).</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71810"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13655646/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149171669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biological Activities and Phytochemical Composition of Arum rupicola var. rupicola: An In Vitro and In Silico Study.","authors":"Selim Can Kamalak, Ela Nur Şimşek Sezer, Erdoğan Güneş","doi":"10.1002/cbdv.71785","DOIUrl":"10.1002/cbdv.71785","url":null,"abstract":"<p><p>The phytochemical composition and biological activities of extracts obtained from the aerial parts (ARA), fruits (ARF), and rhizomes (ARR) of Arum rupicola var. rupicola (Araceae) were investigated using in vitro and in silico approaches. Phenolic and volatile profiles were characterized by HPLC and GC/MS. Antioxidant (DPPH), antimicrobial (MIC), and cytotoxic (MTT) activities were evaluated. Molecular docking, MM-GBSA, and ADME analyses were performed using Schrödinger Maestro. HPLC revealed that rutin (35,001 µg/mL) and coumaric acid (13,145 µg/mL) were the dominant phenolics in ARA, while quercetin (18,256 µg/mL) predominated in ARF. ARA showed the strongest cytotoxic activity against HL-60 cells with an IC₅₀ value of 141 µg/mL and a selectivity index of 3.8. The strongest antimicrobial activity was observed in ARR against Bacillus cereus (MIC: 90 µg/mL). Molecular docking indicated that rutin exhibited high binding affinity toward cancer-related and antimicrobial targets, with docking scores of -9.24 and -9.32 kcal/mol against KRAS G12D and β-lactamase, respectively. ADME analysis showed that most compounds complied with Lipinski's Rule of Five. These findings highlight the potential of A. rupicola var. rupicola as a source of anticancer and antimicrobial agents.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71785"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13670403/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149191724","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic Biotransformation of Low-Rank Coal Into Chemical Feedstocks by Indigenous Fungi and Chemical Pretreatment.","authors":"Samia Anjum, Muhammad Adnan Sabar, Javed Khan, Aneela Younas Malik, Asif Jamal, Zaixing Huang, Ahsan Habib, Muhammad Ishtiaq Ali, Yusuf Tutar","doi":"10.1002/cbdv.71826","DOIUrl":"10.1002/cbdv.71826","url":null,"abstract":"<p><p>Fungal biotransformation of subbituminous coal into chemical feedstocks provides an eco-friendly and cost-effective approach for sustainable coal utilization. In this study, the fungal isolates AD-3 (Neurospora crassa) and AD-5 (Penicillium simplicissimum) from a Pakistani subbituminous coal, optimization, and enhancing agents play a valuable role in the enhanced biodegradation processes. Optimal conditions yielded substantial organic release with 1% and 1.5% (w/v) glucose, 0.5% pulverized coal within 7 and 17 days of incubation. NaOH and sodium acetate enhanced fungal coal degradation by modifying coal structure and promoting organic compound release. The GC-MS analysis of the solubilized black liquid showed a more diverse variety of organic compounds in chemically treated coal than the virgin coal. The analyses showed 31.29% ± 0.23% (AD-3) and 44.9% ± 0.26% (AD-5) solubilization of virgin coal, increasing to 50.9% ± 0.23% (AD-3) and 68.4% ± 0.30% (AD-5) after chemical pretreatment. The solubilized fraction and residual coal were analyzed with FTIR to explore the functional group aroused by the conjugative effect of the chemical and fungal attacks. This analysis showed that the combination of chemical treatment and biotransformation by indigenous fungi from coal environments has the potential to exploit the low-rank coal for chemical feedstock production.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71826"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13670402/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149191616","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integrated Biological Evaluation of Benzimidazolium-Chalcone Derivatives: Antioxidant, Anti-AChE, Anticancer, and Anti-MRSA Activities With Docking Insights.","authors":"Mehmet Çimentepe, Hakan Ünver, Adem Necip, Mehmet Ersatir, Burcu Demirbağ, Özge Öztürk Çimentepe, Metin Yildirim","doi":"10.1002/cbdv.71828","DOIUrl":"10.1002/cbdv.71828","url":null,"abstract":"<p><p>Four new benzimidazolium-chalcone salt derivatives were synthesized and successfully characterized using ¹H NMR, ¹³C NMR, and FT-IR spectroscopy. Their antioxidant activity, acetylcholinesterase (AChE) inhibitory potential, antibacterial and antibiofilm activities against MRSA and MSSA strains, as well as their anticancer and apoptosis-inducing properties in human colon adenocarcinoma (HT-29) cells, were comprehensively evaluated. Among the synthesized compounds, 3a exhibited the strongest antioxidant activity, with IC₅₀ values of 10.13 ± 0.30 µg/mL in the ABTS assay and 79.40 µg/mL in the DPPH assay, and demonstrated the highest AChE inhibitory effect. Molecular docking analysis further supported these findings, revealing a favorable binding affinity of compound 3a toward the 4EY7 target protein, with a docking score of -8.619 kcal/mol. Antibacterial evaluation using the agar well diffusion method showed that compound 3b produced the largest inhibition zone (19.2 ± 0.6 mm). Consistently, MIC analysis confirmed that 3b displayed potent antibacterial activity against MRSA (MIC: 1 µg/mL) and exhibited the most pronounced antibiofilm effect among the tested derivatives. In cytotoxicity assays, compound 3c demonstrated the highest anticancer activity against HT-29 cells, with an IC₅₀ value of 16.7 ± 2.09 µM. Apoptosis analysis revealed that 3c predominantly induced early-stage apoptosis.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71828"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13670399/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149191553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, Synthesis of 3-n-Butylphthalide-Hydrazine/Hydrazide Derivatives as Potential Anti-Ischemic Stroke Agents.","authors":"Yong Li, Manju Wang, Qing Zhang, Pengfei Zhou, Ya Yang, Lei Tang, Judi Fan, Lingling Fan","doi":"10.1002/cbdv.71866","DOIUrl":"10.1002/cbdv.71866","url":null,"abstract":"<p><p>To identify novel therapeutic candidates for ischemic stroke, a series of hydrazine- and hydrazide-derived analogs based on 3-n-butylphthalide (NBP) were designed and synthesized in this study, and their anti-ischemic stroke activities were systematically assessed. Among all synthesized derivatives, the compound NBP-HY exerted potent antiplatelet aggregation and antioxidant activities in vitro. Consistent in vivo results revealed that NBP-HY significantly alleviated thrombus formation in both carrageenan-induced tail thrombosis and FeCl₃-induced carotid artery thrombosis models. In a rat middle cerebral artery occlusion/reperfusion (MCAO/R) injury model, NBP-HY markedly reduced cerebral infarct volume, improved cerebral blood perfusion, and protected hippocampal CA1 and cortical neurons, exhibiting superior therapeutic efficacy compared with the lead compound NBP. Further pharmacological experiments showed that NBP-HY exhibits moderate metabolic stability in liver microsomes, good blood-brain barrier permeability in the PAMPA-BBB model, and minimal impact on mice's physiological hemostatic function. Collectively, this work indicates that NBP‑HY has potential as a therapeutic candidate for ischemic stroke and warrants further in‑depth investigation.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13687922/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149237086","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advances in Agricultural Applications of Lignans.","authors":"Kaida Li, Huawen Wang, Xiangjie Luo, Feng Hao, Kun Wei, Le Cai","doi":"10.1002/cbdv.71862","DOIUrl":"10.1002/cbdv.71862","url":null,"abstract":"<p><p>Despite well-documented pharmacological profiles of lignans in human therapeutics, their agricultural and veterinary potential remains fragmented without unified collation. This systematic review synthesizes literature published from 2001 to 2026, categorizing lignan compounds by carbon-skeleton classification frameworks. Representative classic lignans, neolignans, oligolignans, and complex lignans exhibit diverse bioactivities, including antifungal, antibacterial, plant-growth-regulating, herbicidal, insecticidal, and acaricidal properties. We compiled quantitative bioassay metrics including half-maximal effective concentration (EC₅₀), median lethal concentration (LC₅₀), and minimum inhibitory concentration (MIC), alongside livestock production indices to compare agricultural and veterinary performance. Structure-activity relationships and molecular mechanisms of key lignan scaffolds are analyzed, and research bottlenecks for each subtype are highlighted. Prospects are outlined for developing lignan-derived green botanical pesticides and natural antibiotic-replacing feed additives. This review delivers systematic data and theoretical reference for further exploitation of lignan-based agrochemical leads and livestock antibiotic alternatives.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71862"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13685481/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149237120","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Protective Role of Folic Acid and Vitamin B12 Against Chronic Ivermectin-Induced Reproductive Damage: Oxidative Stress, Immunohistochemical Changes (Caspase-3, Bax, BCL2, and PCNA Expressions) and Mitochondrial 16S rRNA Analysis.","authors":"Yahia A Amin, Asmaa M Mosa, Rana A Ali, Seham A Mobarak, Zeinab A Mar'ie","doi":"10.1002/cbdv.71861","DOIUrl":"https://doi.org/10.1002/cbdv.71861","url":null,"abstract":"<p><p>This study aims to investigate the protective effects of folic acid (FA) and vitamin B12 (Vit.B12) against high-dose effects of IVM on reproductive hormones, semen quality, oxidant/antioxidant profile in testicular tissue, histopathological changes, and immunohistochemical investigation (Caspase-3, Bax, BCL2, and PCNA) in the testes of male rats. Twenty eight rats were divided into four equal groups: Control, Ivermectin, Ivermectin + Folic acid, and Ivermectin + Vit.B12. IVM was administered at 5 mg/kg/day, folic acid at 20 mg/kg, and vitamin B12 at 50 µg, with the respective routes and 30-day treatment period specified. Testosterone and semen parameters were evaluated. Testicular specimens were examined for oxidant/antioxidant markers, histological changes, and immunohistochemical expressions. Mitochondrial 16S-rRNA sequences were analyzed and deposited in GenBank under accession numbers PP320440.1-PP320443.1. Results showed that IVM significantly reduced testosterone level, sperm count, and antioxidants, while increasing oxidative stress. Seminiferous tubules damage was observed in the IVM group. Immunohistochemical analysis showed strong caspase-3 and Bax expressions in the IVM group. BCL2 and PCNA showed altered expression patterns. 16S-rRNA sequence analysis revealed limited sequence variation among the experimental groups. Co-treatment with folic acid or Vit.B12 significantly improved all parameters affected by IVM. These findings indicate that FA and Vit. B12 may provide protective effects against IVM-associated testicular alterations.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13691379/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149263522","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Genome-Wide Identification and Structural Characterization of Secondary Metabolite Biosynthetic Gene Clusters in African Baobab (Adansonia digitata)","authors":"Ahmed A. Elshikh,&nbsp;Ahmed S. Kabbashi,&nbsp;Imtenan M. Musa","doi":"10.1002/cbdv.71794","DOIUrl":"10.1002/cbdv.71794","url":null,"abstract":"<p><i>Adansonia digitata</i> L., known as the African Baobab, is renowned for its extraordinary longevity and its long-standing use in traditional African medicine. However, the genomic basis underlying its specialized secondary metabolism remains largely unexplored. This study aimed to computationally identify and characterize putative biosynthetic gene clusters (BGCs) within the publicly available <i>A. digitata</i> genome assembly (GenBank accession GCA_029448705.1) using an integrated bioinformatics pipeline. Ab initio gene structure prediction was performed with AUGUSTUS (<i>Arabidopsis thaliana</i> species model), functional protein domains were annotated with InterProScan, and candidate BGCs were mined using the plantiSMASH 2.0 webserver. Gene prediction yielded 52 721 protein-coding gene models genome-wide, of which 45 641 (86.6%) received at least one InterProScan domain annotation. The analysis identified 50 putative BGCs distributed across 13 scaffolds, ranging from 15.3 to 492.8 kb in size and provisionally classified into eight chemical categories, most frequently saccharide-type (<i>n</i> = 20) and cyclopeptide-type (<i>n</i> = 9) clusters. Notably, nine clusters carried a BURP-domain core gene consistent with a cyclopeptide/defense-peptide-associated pathway, including the single largest cluster identified (492.8 kb); other clusters carried core domains consistent with terpene synthase, squalene-hopene cyclase, chalcone/stilbene synthase (Chal_sti_synt_N), and dirigent-protein/lignan-associated biosynthesis. None of the 50 clusters showed a significant match to a characterized reference cluster in the MIBiG database, suggesting these represent largely uncharacterized biosynthetic loci. These results represent in silico predictions rather than experimentally confirmed metabolic functions, since no transcriptomic, metabolomic, or biochemical validation was performed as part of this study. Nonetheless, this work provides one of the first genome-wide catalogues of putative BGCs in <i>A. digitata</i> and offers a preliminary resource to guide future comparative genomics, expression profiling, and experimental validation of specialized metabolism in this species.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13626254/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104741","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}