Chemistry & Biodiversity最新文献

{"title":"A Review of Detection Probes for Vanin-1: Development and Biological Applications in Various Inflammatory Diseases.","authors":"Shumei Wang, Xing Li","doi":"10.1002/cbdv.71837","DOIUrl":"10.1002/cbdv.71837","url":null,"abstract":"<p><p>Vascular non-inflammatory molecule-1 (Vanin-1), also known as pantetheinase, is a key enzyme that regulates oxidative stress, inflammatory responses, and metabolic processes by catalyzing the hydrolysis of pantetheine into cysteamine and pantothenic acid. Recent studies have progressively elucidated its pivotal role in various pathological processes, including acute kidney injury (AKI), inflammatory bowel disease (IBD), liver injury, and rheumatoid arthritis (RA). As an important biomarker for early diagnosis and assessment of treatment efficacy, it has attracted widespread attention and driven the rapid development of highly sensitive and specific detection tools. This article provides a systematic review of Vanin-1 probes developed in recent years, covering fluorescent, chemiluminescent, bioluminescent, and electrochemical sensors, with a focus on their molecular design principles, detection mechanisms, performance characteristics, and biological applications. In addition, this article outlines future trends in Vanin-1 probe technologies, providing a comprehensive theoretical and methodological reference to support further basic research and clinical translation applications related to Vanin-1.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71837"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13670401/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149191763","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":"Cytotoxic Dihydroagarofuran Sesquiterpenoids Isolated From the Roots of Tripterygium wilfordii.","authors":"Ya-Lin Hu, Yi-Ping Xie, Jing-Yi Huang, Chong Wang, Jia-Li Huang, Wen-Jie Chen, Zhen Li, Zuo-Dong Qin","doi":"10.1002/cbdv.71803","DOIUrl":"10.1002/cbdv.71803","url":null,"abstract":"<p><p>Extraction of the roots of Tripterygium wilfordii afforded ten undescribed dihydro-β-agarofuran derivatives [tripterdines M-V (1-10)], including five sesquiterpene polyesters and five sesquiterpene pyridine alkaloids, along with three known analogues (11-13). Through HRESIMS, spectroscopic analysis (UV, IR, ECD, and 1D/2D NMR), x‑ray crystallography, CD exciton chirality method, and ECD calculations, the structures of these undescribed compounds were elucidated. Four human cancer cell lines (SK-MEL-2, HCC1806, HUH-7, and PANC-1) and one human normal cell line (MRC-5) were used to screen all compounds for in vitro cytotoxicity via the CCK-8 method. Among the tested cell lines, SK‑MEL‑2 was the most sensitive toward undescribed compounds 2, 3, and 5, giving IC₅₀ values of 8.50, 13.30, and 13.28 µM, respectively. Notably, these active compounds displayed no obvious cytotoxicity against normal MRC‑5 cells (IC₅₀>50 µM).</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71803"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13640043/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104750","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 Phytochemical, Immunological, and Network Pharmacology Investigation of Anti-Inflammatory Lignans From Zanthoxylum armatum Fruits.","authors":"Ningthoujam Indrajit Singh, Salam Pradeep Singh, Chayan Mukherjee, Chingakham Brajakishor Singh","doi":"10.1002/cbdv.71806","DOIUrl":"10.1002/cbdv.71806","url":null,"abstract":"<p><p>In the present study, bioactive lignans from Zanthoxylum armatum fruits have been investigated for their anti-inflammatory properties and evaluated using dendritic cell-based immunological assays and network pharmacology. The ethyl acetate fraction was subjected to bioassay-guided fractionation, chromatography, and HPLC to isolate pure compounds, characterised by NMR, LC-QTOF-MS, and single-crystal x-ray diffraction. Biological activities were evaluated using DPPH/ABTS radical scavenging assays, albumin denaturation and haemolysis inhibition assays, and flow cytometric analysis of IL-12p40/70 and CD80 expression in CpG-stimulated MuTuDC1940 dendritic cells. Sesamin exhibited the strongest antioxidant activity, while sesamin and fargesin showed notable anti-inflammatory effects. In CpG-stimulated MuTuDC1940 cells, sesamin reduced the proportion of IL-12-positive cells from 63.85% in the CpG-treated group to 52.67%, whereas fargesin (63.23%) showed little change and eudesmin (65.88%) showed a slight increase. Nevertheless, intracellular IL-12 MFI was significantly reduced by eudesmin, sesamin, and fargesin compared with CpG stimulation (p < 0.01), suggesting modulation of IL-12 expression intensity rather than a uniform reduction in the IL-12-positive cell population. Network pharmacology, PPI, GO, and KEGG analyses indicated involvement of PI3K-Akt, NF-κB, JAK-STAT, toll-like receptor, Rap1, and VEGF signalling pathways. These findings suggest these compounds may serve as potential natural therapeutics for inflammatory and immune-mediated diseases.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71806"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13653114/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149147379","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":"tris-Schiff Base Derivatives Containing Flurbiprofen as Potential Tyrosinase Inhibitors: Synthesis, In Vitro Evaluation, Molecular Docking, DFT and Dynamics Simulations.","authors":"Aftab Alam, Muhammad Ayaz, Zainab, Majid Khan, Ahmed A Elhenawy, Najeeb Ur Rehman, Sajjad Ur Rahman, Mumtaz Ali, Ahmed Al-Harrasi, Manzoor Ahmad","doi":"10.1002/cbdv.202503358","DOIUrl":"https://doi.org/10.1002/cbdv.202503358","url":null,"abstract":"<p><p>A novel series of tris-Schiff bases of flurbiprofen has been synthesised via multi-step reactions, structures were deduced by means of HR-ESI-MS, ¹³C- and ¹H-NMR spectroscopy and screened for their in vitro tyrosinase inhibitory potential. All the synthetic derivatives attributed noteworthy inhibition except compounds (11, 14 and 16), while eight compounds (5, 6, 7, 8, 19, 24, 22 and 18) were found potent comparing them with the standard kojic acid. Furthermore, the remaining nine compounds showed good to less inhibitory activity. A para-nitro containing compound 5 attributed the powerful tyrosinase inhibition through docking and normal mode analysis (NMA). It formed stable electrostatic interactions and hydrogen bonds that decline catalytic flexibility, as well as stabilising the enzyme in an inactive site. NMA showed disrupted strong intra-domain coupling and global motions, signifying a broad stabilisation of the enzyme structure. Compared to kojic acid, compound 5 displayed enhanced binding stability, lower B-factors and tighter packing. A robust correlation (R² = 0.8754) among the IC₅₀ values and binding energy authenticated the computational model and its potential for rational inhibitor design.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e03358"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13629248/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149103568","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":"Verrucacrylic Acids A and B From a Marine Sponge-derived Verrucosispora sp. FIM06025.","authors":"Minghong Chen, Chengzeng Zhou, Ru Lin, Yuan Yuan, Jian Zhou","doi":"10.1002/cbdv.71788","DOIUrl":"https://doi.org/10.1002/cbdv.71788","url":null,"abstract":"<p><p>Verrucosispora sp. FIM06025 was an actinomycete isolated from marine sponge sample collected from the East China Sea. Three new compounds, including two rare cyclopropane-containing compounds, verrucacrylic acids A and B (1 and 2), and a new amino acid derivative, methyl N-[(2S)-2-methylbutanoyl]-D-tyrosinate (3), were isolated from Verrucosispora sp. FIM06025. Compounds 1-3 were structurally elucidated on the basis of extensive spectroscopic data analysis using 1D- and 2D-NMR, ECD, and HRESIMS. At a concentration of 100 µM, compounds 1 and 2 exhibited inhibitory rates of 28.6% and 45.2% against T47D cells, respectively, and 30.3% and 47.1% against HL60 cells, respectively.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71788"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13626856/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149104564","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":"Artichoke Polyphenols Rich in 1,4-Dicaffeoylquinic Acid Regulate Lipid Metabolism via the PPAR and AMPK Pathways to Alleviate Hepatic Lipid Accumulation.","authors":"Wenyang Tao, Chenchen Yang, Quanqin Tan, Wanyi Zhou, Jianrong Xing, Jingrui Li, Mengfan Luo, Ying Yang","doi":"10.1002/cbdv.71750","DOIUrl":"10.1002/cbdv.71750","url":null,"abstract":"<p><p>Given the global surge in obesity, this study evaluated artichoke polyphenols (APs) as potential functional agents against obesity-related hepatic lipid accumulation by elucidating their chemical composition and underlying mechanisms. Semi-quantitative HPLC-MS analysis revealed that 1,4-dicaffeoylquinic acid and chlorogenic acid constituted 60-80% of the total polyphenolic peak areas, with inner bract polyphenols (IBAPs) exhibiting higher purity and phenolic acid content than outer bract polyphenols (OBAPs). In an oleic acid-induced high-fat HepG2 cell model, APs at non-cytotoxic concentrations dose-dependently and significantly reduced intracellular lipid droplet accumulation, triglyceride, and total cholesterol levels. Mechanistically, APs were correlated with activation of the AMPK signaling pathway, markedly upregulating AMPKα, phosphorylated AMPKα, and CPT1A, while concurrently downregulating FABP4, and PPARγ. These findings suggest that artichoke bract polyphenols are associated with alleviation of hepatic lipid accumulation, potentially through coordinated modulation of PPAR and AMPK pathways that correlate with enhanced mitochondrial fatty acid oxidation and reduced de novo lipogenesis, highlighting their potential as natural functional agents that warrant further investigation for managing obesity-related metabolic disorders.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71750"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13670982/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149191696","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":"Component Analysis Based on UHPLC-Q-Exactive-Orbitrap/MS and Immune Regulatory Activity Assessment by an LPS-Stimulated Macrophages Model of Sacha Inchi Shell (Plukenetia volubilis Linneo) Extract.","authors":"Min Wang, Yin-Hong Xiang, Hui Li, Qin-Yi Li, Fan Ou-Yang, Mei Liu, Yao He, Jing Wen, Mei-Qin Huang, Hui-Feng Sun, Zhi-Gang Wang, Ning Zhang, Jian-Xin Liu","doi":"10.1002/cbdv.71796","DOIUrl":"10.1002/cbdv.71796","url":null,"abstract":"<p><p>Sacha Inchi shell (SIS) is the fruit shell of Sacha Inchi (SI), a perennial woody vine belonging to the Euphorbiaceae family and native to the Amazon tropical rainforest region. Due to its various pharmacological effects such as antioxidant, anti-inflammatory, and immune modulation, it has also attracted the attention of numerous scholars. We characterized and identified the Sacha Inchi shell water extract (SISWE) using UHPLC-Q-Exactive-Orbitrap/MS technology. A total of 44 compounds were identified, which 30 components were detected in SISWE for the first time. We investigated the anti-inflammatory and immunomodulatory effects of SISWE via using the normal RAW264.7 macrophage model and LPS-induced inflammatory macrophage model. The research results indicated that SISWE enhanced the immune response by promoting the phagocytic ability, production of NO, TNF-α, and IL-6 in normal RAW264.7 cells, suppressed the excessive release of NO, IL-6, and TNF-α in LPS stimulated RAW264.7 cells, decreased the expression level of iNOS protein, and markedly inhibited the phosphorylation of p65, ERK, and JNK, demonstrating good immune regulatory effects. In this study, we demonstrated the bidirectional immunomodulatory function of SISWE. These findings highlight the therapeutic potential of SISWE for both immunodeficiency-related diseases and immune hyperactivation-related disorders.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71796"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13670985/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149191138","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":"Isolated Cembranoid Diterpenes From Sarcophyton tenuispiculatum and Semi‑Synthetic Derivatives with Pro‑Apoptotic Activity in Breast Cancer Cells.","authors":"Samin Mousavi, Afsaneh Yegdaneh, Mahmoud Aghaei, Mustafa Ghanadian","doi":"10.1002/cbdv.71842","DOIUrl":"10.1002/cbdv.71842","url":null,"abstract":"<p><p>The soft coral Sarcophyton tenuispiculatum was investigated for its secondary metabolites, leading to the isolation of four natural isolates, including 7α,8α-epoxy-1(15),3,11-cembratriene-16,2β-olide (1), 2β,16,7α,8α-diEpoxy-1(15),3,11-cembratriene (2), apo-9'-fucoxanthinone (3), and (+)-viridiflorol (4). Semi-synthetic modification of compound 1 produced five new cembranoids: epi-Trochelioid B (5), chlorobenzocembrin (6), benzocembrin (7), nitrobenzocembrin (8), and Trochelioid C (9). Structural elucidation was achieved using extensive spectroscopic analyses, including 1D/2D NMR and HR-ESI-MS. Biological evaluation demonstrated that chlorobenzocembrin (6) exhibited more cytotoxic activity against breast cancer cell lines MCF-7 and MDA-MB-231, inducing apoptosis through ROS accumulation and caspase-6 activation. Acute toxicity studies in mice revealed hepatotoxicity and nephrotoxicity in doses > 250 mg/kg. Preliminary antiproliferative SAR highlights that epoxide ring opening followed by aryl substitution at C‑7 on 7α,8α-epoxy-1(15),3,11-cembratriene-16,2β-olide enhanced cytotoxic activity and suggests that incorporating substituents associated with enhanced cytotoxic activity at the same position may represent a promising strategy for semi‑synthetic optimization of cembranoid scaffolds toward more potent and selective anticancer agents.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71842"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13670404/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149191607","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":"Hematite (α-Fe₂O₃) Nanoparticles Conjugated with Thiosemicarbazones: Hydrothermal-Assisted Synthesis, Characterization, Antibacterial, Antioxidant, and Photocatalytic Activities.","authors":"Ekhlakh Veg, Srishti Dwivedi, Smita Rai, Swati Sharma, Nashra Fatima, Seema Joshi, Abdul Rahman Khan, Tahmeena Khan","doi":"10.1002/cbdv.71822","DOIUrl":"10.1002/cbdv.71822","url":null,"abstract":"<p><p>In the present study, pre-synthesized hematite (α-Fe₂O₃) nanoparticles (NPs) were functionalized with three thiosemicarbazone ligands (TSCs), namely salicylaldehyde thiosemicarbazone (STSC), vanillin thiosemicarbazone (VTSC), and 3-acetylpyridine thiosemicarbazone (3-APTSC), through a hydrothermal conjugation approach. The resulting α-Fe₂O₃/TSC nanoconjugates were characterized using UV-visible (UV-Vis), Fourier Transform Infrared (FT-IR), X-ray diffraction (XRD), and scanning electron microscopy coupled with energy-dispersive x-ray spectroscopy (SEM-EDX) analytical techniques. XRD analysis confirmed the crystalline nature of the nanoconjugates, with average crystallite sizes of 15.27 nm, 12.47 nm, and 11.15 nm for α-Fe₂O₃/STSC, α-Fe₂O₃/VTSC, and α-Fe₂O₃/3-APTSC, respectively. UV-vis analysis revealed absorption maxima at 297, 324, and 229 nm, with corresponding optical band-gap energies estimated at 2.66, 3.38, and 2.52 eV for the nanoconjugates. FT-IR and EDX analyses confirmed successful surface functionalization of α-Fe₂O₃ NPs with the respective TSCs. The nanoconjugates exhibited concentration-dependent antibacterial activity against Bacillus subtilis, Staphylococcus aureus, Escherichia coli, and Salmonella abony, with α-Fe₂O₃/3-APTSC showing the highest antibacterial efficacy. Antioxidant evaluation using the DPPH assay demonstrated 63.97%, 42.96%, and 74.47% radical-scavenging activities for α-Fe₂O₃/STSC, α-Fe₂O₃/VTSC, and α-Fe₂O₃/3-APTSC, respectively, whereas the same conjugates exhibited 65%, 63%, and 68% degradation of malachite green (MG) dye under visible-light irradiation in 90 min. Overall, α-Fe₂O₃/3-APTSC exhibited the most promising overall biological and photocatalytic performance. These findings demonstrate that thiosemicarbazone functionalization provides an effective strategy for enhancing the multifunctional properties of hematite NPs for potential environmental and biomedical applications.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71822"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13670988/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149191319","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":"Development of Benzothiophene-Bearing Bis-oxadiazole Derivatives for Potential Anticancer Targets: Evaluation of DFT, ADME-Tox, and In Silico Docking.","authors":"Nagaraju Madala, Vishal Sharma, Srilalitha Vinnakota","doi":"10.1002/cbdv.71782","DOIUrl":"10.1002/cbdv.71782","url":null,"abstract":"<p><p>Combining two pharmacophores into one molecule with multiple applications presents interest in the field of medicinal chemistry. Benzo[b]thiophenes are among privileged scaffolds due to their wide biological activities, whereas oxadiazoles are versatile linkers with pharmacological potential. Thus, this article focused on the synthesis of novel benzo[b]thiophene-linked bis-oxadiazoles and the exploration of their anticancer potential. The structural elucidation of the prepared oxadiazole compounds was established by ¹H NMR, ¹³C NMR, and HRMS spectroscopic analysis. The in vitro anticancer activity effect on the human colorectal (HT-29, HCT-116 and Caco-2) and breast (MDA-MB-231) cancer cell lines was assessed for each synthesized compound. It was revealed that compounds 7b and 7g showed well-established anticancer affinities on HT-29 and Caco-2 cell lines with inhibitory concentrations of 6.2 ± 0.67 and 8.1 ± 0.89 µg/mL in comparison to the reference drug etoposide (IC₅₀ = 7.5 ± 1.04 and 9.5 ± 1.01 µg/mL). Notably, compound 7i displayed the highest antiproliferative activity among the tested compounds, with selectivity towards the MDA-MB-231, IC₅₀ 9.5 ± 0.38 µg/mL, with respect to Etoposide (IC₅₀ = 8.4 ± 0.91 µg/mL). Ligand 7i showed the best docking score (-9.92 kcal*mol^-1), followed by ligand 7 g (-10.68 kcal*mol^-1), with favorable H-bonding residues GlnA:64, AsnA:103, GlnA:112 and SerA:111 within the colorectal active site (PDB code: 2HQ6). DFT analyses elucidated electronic properties, including geometry optimization, frontier molecular orbitals, and E_HOMO-E_LUMO (0.12766-0.15523 eV), correlating with observed bioactivity. The theoretical predictions by DFT and in silico docking and ADMET-physicochemical properties were well supported by the experimental studies and revealed strong anticancer activity. Collectively, these findings highlight the benzo[b]thiophene scaffold as a highly promising candidate for the development of new anticancer inhibitors, warranting further investigation.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 10","pages":"e71782"},"PeriodicalIF":2.9,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13653123/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149148047","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}