Chemistry & Biodiversity最新文献

{"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}

{"title":"Coordinated TNF–NF-κB and PI3K–Akt Modulation by Yueju Pill in Hashimoto's Thyroiditis: A Network Pharmacology and Molecular Docking Study","authors":"Hao Zhang,&nbsp;Kuojun Ren,&nbsp;Shengying Wang","doi":"10.1002/cbdv.71790","DOIUrl":"10.1002/cbdv.71790","url":null,"abstract":"<p>To predict the polypharmacological mechanism of Yueju pill (YJP) against Hashimoto's thyroiditis (HT), this study integrated network pharmacology and molecular docking to develop a computationally derived “dual-axis core” hypothesis involving the TNF–NF-κB inflammatory axis and the PI3K–Akt survival/apoptosis axis. Candidate active compounds and putative targets were identified, followed by PPI network construction and GO and KEGG enrichment analyses. Representative compounds were further evaluated by molecular docking, with redocking and reference–ligand comparisons used to assess docking reliability. A total of 167 common drug–disease targets were identified, from which 13 hub targets were screened. Enrichment analysis highlighted the TNF, PI3K–Akt, IL-17, Th17 cell differentiation, and apoptosis-related pathways. Quercetin, luteolin, kaempferol, and wogonin showed predicted interactions with multiple inflammation- and apoptosis-related targets. Redocking reproduced crystallographic binding modes for CASP3, IKBKB, MAPK1, and AKT1 with RMSD values below 2.0 Å. Overall, the integrated computational analyses support a testable “dual-axis core” hypothesis in which YJP may coordinately modulate inflammatory and survival/apoptosis-related signaling in HT, providing prioritized targets and a mechanistic framework for future experimental validation.</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/PMC13628139/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104797","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":"Environmental Drivers of Metabolic Plasticity in Rubia cordifolia From the Western Himalaya: Implications for Phytochemical Diversity and Antioxidant Potential","authors":"Deepti Tiwari,&nbsp;Sandeep Rawat,&nbsp;Veena Pandey,&nbsp;Vinod C. Joshi,&nbsp;Indra D. Bhatt,&nbsp;R. C. Sundriyal","doi":"10.1002/cbdv.71747","DOIUrl":"10.1002/cbdv.71747","url":null,"abstract":"<p><i>Rubia cordifolia</i> L. is an important Himalayan medicinal plant valued for its diverse therapeutic properties. The present study investigated the influence of altitude, habitat conditions, and edaphic factors on nutritional composition, phytochemicals, and antioxidant activity of <i>R. cordifolia</i> populations collected from different habitats (open grassy, shady, and moist shady) in the western Himalaya. Significant variations (<i>p</i> ≤ 0.05) were observed in edaphic factors, nutritional components and phytochemicals, antinutritional factors and antioxidant activities. High-altitude populations showed higher accumulation of total phenolics (52.59 mg GAE/g dw), flavonoids (120.84 mg QE/g dw), alizarin (2.68 mg/g dw), and mollugin (23.77 mg/g dw). Correlation analysis revealed a significant positive correlation of altitude with phenolics, flavonoids, alizarin, catechin, amino acids, and thiamine. Whereas, soil pH demonstrated negative correlations with several metabolites. In contrast, altitude was negatively correlated (<i>p</i> ≤ 0.01) with salicylic acid in leaves and stems and tannin content in roots. Moist shady habitats showed greater accumulation of nutritional and bioactive compounds compared with open grassy and shady habitats. The results suggest that altitude, habitat conditions, and soil factors collectively regulate metabolic plasticity and antioxidant potential in <i>R. cordifolia</i>. High-altitude populations occuring in moist shady habitat may presents valuable germplasm for conservation, cultivation, and pharmaceutical applications.</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/PMC13627966/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104743","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":"First Synthesis of Shimobashiric Acid C With Acetonide as the Catechol Protecting Group","authors":"Ruwen Li,&nbsp;Zhe Zhang,&nbsp;Pengshu Xu,&nbsp;Lin Zhou,&nbsp;Lei Chen,&nbsp;Zhongqiang Liu","doi":"10.1002/cbdv.71738","DOIUrl":"10.1002/cbdv.71738","url":null,"abstract":"<p>Shimobashiric acid C (SBA-C) shows excellent hyaluronidase inhibition but its natural isolation yield is only 0.0092 %. We report its first synthesis via a convergent seven-step route from caffeic and rosmarinic acids in 35% overall yield. Direct protection of <i>D</i>-Danshensu (<i>D</i>-DSS) with 2,2-dimethoxypropane gave an isochroman; the desired acetonide-protected <i>D</i>-DSS building block was instead prepared from methyl rosmarinate via bis-acetonide formation followed by methanolysis. Acetonide-protected caffeic acid was synthesized and crystallized in a <i>P</i>-1 lattice, where linear hydrogen-bonded caffeic acid pairs pack with adjacent alkenyl bonds aligned at 3.919 Å for head-to-tail solid-state [2+2] photodimerization. Irradiation at 365 nm gave the acetonide-protected <i>α</i>-truxillic acid building block. The two blocks were condensed via Steglich esterification to give acetonide-protected SBA-C methyl ester. Selective deprotection of the acetonide groups was achieved with 55% trifluoroacetic acid in the presence of trace water in nearly quantitative yields. This mild deprotection caused no noticeable side reactions and may be applied to synthesis of other <i>D</i>-DSS-containing phenolic acids, such as salvianolic acids.</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/PMC13626253/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104753","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":"Multi-Omics and Computational Pharmacology Approach With Experimental Validation Reveals the Antiproliferative Activity of Sophoricoside Against Pancreatic Cancer","authors":"Peng Lin,&nbsp;Wei Cheng,&nbsp;Xin Qi,&nbsp;Jing Li","doi":"10.1002/cbdv.71778","DOIUrl":"10.1002/cbdv.71778","url":null,"abstract":"<p>Pancreatic cancer has a dismal prognosis and limited therapeutic options, highlighting an urgent need for effective treatments. Sophoricoside (SOP), a natural isoflavone glycoside, has exhibited anticancer activities in multiple malignancies, including lung cancer, glioblastoma, and hepatocellular carcinoma. We combined cellular assays, network pharmacology, machine learning, and multi-omics to investigate SOP's effects. SOP-inhibited proliferation of MIA PaCa-2, SW1990, and PANC-1 cells dose-dependently. Network pharmacology revealed 85 overlapping targets enriched in MAPK, apoptosis, and PD-L1/PD-1 pathways. Machine learning and differential expression identified PTPN1 as the core target. <i>PTPN1</i> was markedly upregulated in pancreatic adenocarcinoma, and its high expression correlated with poor survival and immune infiltration. Functional enrichment linked <i>PTPN1</i> to TGF-β, VEGF, and metabolic reprogramming. Molecular docking suggested a possible binding mode between SOP and PTPN1, involving four predicted hydrogen bonds. SOP reduced <i>PTPN1</i> mRNA, and <i>PTPN1</i> knockdown phenocopied SOP's antiproliferative effect with no additivity upon combination. Collectively, this first report demonstrates that SOP restrains pancreatic cancer cell proliferation, with <i>PTPN1</i> identified as a key functionally required downstream mediator based on integrative computational and functional evidence. This work offers an integrated strategy for mechanistic exploration and highlights <i>PTPN1</i> as a promising therapeutic biomarker and target for pancreatic cancer.</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/PMC13626263/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104771","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":"Convolvulus althaeoides as a Potential Natural Source in Cancer Prophylaxis and Treatment: LC-ESI-MS/MS, GC-MS, In Vitro, and In Silico Investigations","authors":"Ahmed R. Hassan,&nbsp;Shaimaa Negm El-Dein,&nbsp;Amany M. Korkor,&nbsp;Nourelhoda F. Hassan,&nbsp;Ahmed A. M. A. Selim","doi":"10.1002/cbdv.71792","DOIUrl":"10.1002/cbdv.71792","url":null,"abstract":"<p>The current study aims to assess the potential relevance of the successive fractions, <i>n</i>-hexane and ethyl acetate (EtOAc) of <i>Convolvulus althaeoides</i> in cancer management. Our study demonstrated significant in vitro cytotoxic activity with IC₅₀ values of 5.8, 2.5, and 2.8 for EtOAc and 7.1, 5.3, and 5.3 µg/mL for <i>n</i>-hexane against HepG-2, MCF-7, and HCT-116, respectively, comparable to doxorubicin (4.8, 5.6, and 6.5 µg/mL), with a higher IC₅₀ against normal human cell line. EtOAc and <i>n</i>-hexane fractions exhibited substantial antioxidant using DPPH (97.22% and 90.12%, respectively) and moderate anti-inflammatory properties by HRBC method (34.95% and 41.9%, respectively). LC-ESI-MS/MS analysis of EtOAc fraction revealed 41 peaks with varied chemical structures, indicating its richness of phenolic compounds. GC-MS of <i>n</i>-hexane fraction indicated an abundance of noteworthy fatty acids, phytol, and phytosterols. The in silico results showed good pharmacophore features and docking scores for some of the identified compounds on ERR-3 (quercetin-3-<i>O</i>-pentoside −11.497), microtubule (rutin −10.801), and tubulin (quercetin-3-<i>O</i>-glucoside −7.113).</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/PMC13626262/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104670","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":"Mannosylxylarinols A and B, Two New 3,4-Seco-ergostane-type Steroidal Saponins From the Fungus Xylaria necrophora SZSS1-2-2","authors":"Qian Luo,&nbsp;Yu Yang,&nbsp;Rui Xu,&nbsp;Xue Zhao,&nbsp;Hui-Fang Tan,&nbsp;Yu-Ying Wei,&nbsp;Er-Wei Li,&nbsp;Li-Xia Chen,&nbsp;You-Zhi Zhang,&nbsp;Chang-Wei Li","doi":"10.1002/cbdv.71800","DOIUrl":"10.1002/cbdv.71800","url":null,"abstract":"<p>Two new 3,4-<i>seco</i>-ergostane-type steroidal saponins (<b>1</b> and <b>2</b>) were isolated from the fermentation products of the fungus <i>Xylaria necrophora</i> SZSS1-2-2, together with four known compounds: 2-hexylidene-3-methylsuccinic acid (<b>3</b>), xylcarpin C (<b>4</b>), (24<i>R</i>)-22,23-dihydroxy-ergosta-4,6,8(14)-trien-3-one 23-<i>β</i>-D-glucopyranoside (<b>5</b>), and 5-carboxymellein (<b>6</b>). The structures and absolute configurations of the new compounds were elucidated by comprehensive spectroscopic analyses, electronic circular dichroism (ECD), and GIAO ¹³C NMR computational methods, and chemical hydrolysis followed by derivatization to determine the D‑mannose configuration of the sugar moiety. All isolated compounds (<b>1–6</b>) were evaluated for their biological activities. Only compound <b>5</b> showed selective inhibitory activity, inhibiting BV2 microglial cells with an IC₅₀ value of 17.10 ± 4.18 µM. Additionally, none of the compounds exhibited antimicrobial activity against the tested microorganisms.</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/PMC13626255/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104714","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":"Colombiains A–C, Three New Alkaloids From the Soft Coral-Derived Fungus Cladosporium colombiae CSGL 10M10","authors":"Jing Xie,&nbsp;Bing-Bing Liu,&nbsp;Yang-Ying Zheng,&nbsp;Jun-Feng Huan,&nbsp;Xiao-Yu Tian,&nbsp;Xiu-Ping Lin,&nbsp;Hui-Mei Xie,&nbsp;Yuan-Yuan Cheng,&nbsp;Cui-Xian Zhang","doi":"10.1002/cbdv.71769","DOIUrl":"10.1002/cbdv.71769","url":null,"abstract":"<p>Three new alkaloids, colombiains <b>A</b>–<b>C</b> (<b>1</b>–<b>3</b>), together with 8 known ones (<b>4</b>–<b>11</b>), were isolated from the soft coral-derived fungus <i>Cladosporium colombiae</i> CSGL 10M10. Their structures were elucidated by spectroscopic interpretation, electronic circular dichroism (ECD), and single-crystal X-ray crystallographic methods. Compounds <b>6</b> and <b>11</b> exhibited significant cardioprotective activity against oxygen-glucose deprivation/reoxygenation (OGD/R)-induced injury in H9c2 myocardial cell line at 10 µM. In addition, a preliminary network pharmacology analysis of compound <b>6</b> suggested that <i>β</i>-carboline alkaloids might exert protective effects through a multi-target, multi-pathway mode of action, providing a rationale for future mechanistic studies.</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/PMC13626256/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104701","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":"Production of Bixin-Rich Extracts From Annatto Seeds via Ethanol–Water Extraction Integrated With Ultrafiltration Technology","authors":"Karolyna B. Miguel,&nbsp;Vicelma Luiz Cardoso,&nbsp;Miria Hespanhol Miranda Reis","doi":"10.1002/cbdv.71783","DOIUrl":"10.1002/cbdv.71783","url":null,"abstract":"<p>This study investigated the extraction and concentration of bioactive compounds from annatto seeds by integrating ethanol–water extraction with ultrafiltration technology. The co-extraction of phenolic and carotenoid compounds was achieved by employing a mixture of ethanol and water as solvent. The annatto seed extract presented bixin and total phenolics at concentrations of 1.91 ± 0.02 and 52.31 ± 2.45 mg GAE g⁻¹ (dry basis), respectively. Subsequent ultrafiltration through a 5 kDa membrane effectively concentrated the target molecules, with a membrane rejection of 47.53 ± 0.22% for total phenolic and 97.90 ± 0.02% for bixin molecules. Initial permeate flux was 28.59 L h⁻¹ m⁻², stabilizing at a steady-state flux of 9.26 L h⁻¹m⁻². The observed flux decline was predominantly characterized by a cake formation fouling mechanism at the earlier times of filtration, while the final flux was described by both cake formation and pore blockage mechanisms. This work highlights the potential of membrane technology for producing high-quality annatto extracts, promoting their broader industrial application.</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/PMC13626603/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104732","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 Experimental, Chemometric, and In Silico Analyses of Larvicidal Supercritical Extracts From Myrtaceae Species Against Aedes aegypti","authors":"Ubiratan Alegransi Bones,&nbsp;Regiane Chiamente Pessetti,&nbsp;Gilberto Diniz Cozzer,&nbsp;Iuri Raiel Giacomelli,&nbsp;Maike Valentim Buzatto,&nbsp;Walter Antônio Roman Junior,&nbsp;Renan de Souza Rezende,&nbsp;Jacir Dal Magro,&nbsp;Vanessa da Silva Corralo","doi":"10.1002/cbdv.71786","DOIUrl":"10.1002/cbdv.71786","url":null,"abstract":"<p>Supercritical extracts from five Myrtaceae species were evaluated for larvicidal activity against <i>Aedes aegypti</i> (<i>A. aegypti</i>) and investigated through chemical profiling, concentration-response modeling, chemometric analysis, and molecular modeling. Leaf extracts of <i>Corymbia citriodora, Eugenia uniflora</i> (<i>E. uniflora</i>)<i>, Plinia cauliflora</i> (<i>P. cauliflora</i>)<i>, Psidium cattleianum</i> (<i>P. cattleianum</i>), and <i>Psidium guajava</i> were characterized by GC–MS and tested at 60–300 µg mL⁻¹ for 72 h. We also performed molecular docking analyses of the identified compounds against two <i>A. aegypti</i> targets, AeSCP-2 (PDB: 1PZ4) and AeHKT (PDB: 6MFB), and <i>Drosophila melanogaster</i> acetylcholinesterase (DmAChE; PDB: 6XYU), a homologous model of insect AChE. All extracts caused mortality, although responses differed among species. <i>P. cattleianum</i> and <i>E. uniflora</i> were highly active across the tested range, whereas <i>P. cauliflora</i> showed weaker, heterogeneous, and non-monotonic responses. PCA revealed marked compositional differences among species but no significant mortality gradient along the first two components. A grouped cross-validated regression tree showed modest predictive performance, indicating associations between covarying chemical profiles and mortality rather than independent compound effects. Docking against AeSCP-2, AeHKT, and DmAChE, followed by molecular dynamics of the AeSCP-2–β-sitosterol complex, identified structurally plausible ligand-target associations. Overall, the study demonstrates species-dependent larvicidal activity and provides experimentally testable hypotheses for prioritizing extracts, compounds, and molecular targets in future investigations.</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/PMC13626261/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104761","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}