Anti-cancer agents in medicinal chemistry最新文献

{"title":"Synergistic Fusion: Enhancing Cancer Treatment with Herbal-Chemotherapy Nanocomplexes.","authors":"Mojtaba Tarin, Mahsa Akbari Oryani, Hossein Javid, Alireza Hashemzadeh, Mehdi Karimi-Shahri","doi":"10.2174/0118715206493976260914061841","DOIUrl":"https://doi.org/10.2174/0118715206493976260914061841","url":null,"abstract":"<p><strong>Introduction: </strong>The ongoing battle against cancer highlights the limitations of conventional treatments, underscoring the pressing need for therapies that mitigate systemic toxicity and multidrug resistance (MDR). Co-administering herbal medications with chemotherapeutics via nanodelivery systems offers a promising approach to addressing these oncology challenges.</p><p><strong>Methods: </strong>A narrative review was conducted using PubMed, Scopus, and Web of Science to identify relevant literature published between 2010 and 2026. Search terms included \"herbal medicine,\" \"chemotherapy,\" \"nanoparticles,\" and \"co-delivery\" using standard Boolean operators (AND, OR). A total of 845 studies were initially screened, from which 137 were selected based on strict inclusion and exclusion criteria. Studies were critically selected based on their evaluation of in vivo efficacy, nanocarrier design, and mechanisms of synergy.</p><p><strong>Results: </strong>Phytochemicals such as curcumin, ginsenosides, and quercetin exhibit significant synergistic potential when combined with agents like doxorubicin and paclitaxel. Critical analysis reveals that while nanocarriers (e.g., liposomes, polymeric nanoparticles) improve bioavailability and selectively target tumors via the enhanced permeability and retention (EPR) effect, comparative metrics like loading efficiency and in vivo toxicity vary widely. The current data remain predominantly preclinical.</p><p><strong>Discussion: </strong>Despite promising pharmacodynamics, clinical translation is hindered by formulation instability, a lack of standardized herbal extracts, and complex pharmacokinetic interactions, including cytochrome P450 (CYP450) modulation.</p><p><strong>Conclusion: </strong>The combination of herbal medicines and chemotherapeutic agents via nanocarriers establishes a promising framework for cancer treatment. However, realizing their potential requires rigorous clinical validation, standardized pharmacokinetic modeling, and scalable manufacturing protocols to move beyond preclinical limitations.</p>","PeriodicalId":7934,"journal":{"name":"Anti-cancer agents in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149036129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cutting-Edge Diagnostics and Nanotechnology-Enabled Precision Medicine in Hepatocellular Carcinoma: A Comprehensive Review.","authors":"Rohit Bhadane, Tushar Giri, Jugal Mandan, Bhasker Sambar, Anil Kumar Dudam, Abhishek Kanugo","doi":"10.2174/0118715206470187260914042941","DOIUrl":"https://doi.org/10.2174/0118715206470187260914042941","url":null,"abstract":"<p><strong>Introduction: </strong>Hepatocellular carcinoma (HCC) is one of the largest health burdens in the world because of high mortality rates, low early diagnostic sensitivity, and poor response to conventional treatment. The existing diagnostic and treatment methods tend to be non-specific and linked with systemic toxicity and late cancer detection, which provokes the necessity of more accurate, precision-driven methods.</p><p><strong>Methods: </strong>This review analyzes recent developments in HCC diagnosis and treatment, including new biomarkers, liquid biopsy, and nanotechnology-based therapeutic systems. We critically analysed relevant studies on molecular biomarkers, tumour microenvironment targets, and various nanocarrier platforms.</p><p><strong>Results: </strong>Newer biomarkers such as Glypican-3, Exosomal microRNAs, circulating tumour DNA methylation panels, AFP-L3, IFI44L, miR-375, miR-203, and CD19 on tumour-associated macrophages showed better diagnostic sensitivity and specificity. Nanotherapeutics approaches that use lipid-based nanoparticles, polymeric systems, inorganic nanoparticles, metal-based nanoparticles, and carbon-based nanocarriers displayed enhanced therapy delivery, targeting, and therapeutic effects. Liposomes, dendrimers, polymeric nanoparticles, and mesoporous silica nanoparticles had especially promising outcomes.</p><p><strong>Discussion: </strong>A combination of biomarker-based diagnostics and nanotechnology-based diagnostic delivery systems will enable earlier detection, treatment, and delivery of therapeutic agents, reducing systemic toxicity. The liquid biopsy, multi-omics profiling, and AI-assisted imaging developments further improve the accuracy of diagnosis and personalised treatment.</p><p><strong>Conclusion: </strong>Biomarker-based diagnostics and nanocarrier-based therapeutics are potential solutions to enhance HCC management by improving early diagnosis, treatment outcomes, and prognosis.</p>","PeriodicalId":7934,"journal":{"name":"Anti-cancer agents in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149036095","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integrative Multi-Omics and Humanized Mouse Modelling to Predict Immunotherapy Response in Triple-Negative Breast Cancer.","authors":"Md Mustahidul Islam, Balak Das Kurmi, Preeti Patel","doi":"10.2174/0118715206488396260901111840","DOIUrl":"https://doi.org/10.2174/0118715206488396260901111840","url":null,"abstract":"<p><strong>Introduction: </strong>Triple-Negative Breast Cancer (TNBC) is an aggressive variant of breast cancer, which has a high degree of molecular heterogeneity, essentially immunologically cold tumor phenotypes, and heterogeneous responses to immunotherapy. Although immune checkpoint inhibitors and combination immunotherapeutic approaches have broadened treatment opportunities, the activity of these treatments in patients is a key translational concern that is difficult to predict.</p><p><strong>Methods: </strong>This review summarizes recent advances in multi-omics technologies, mouse models, and computational immuno-oncology to provide a broader picture of predicting immunotherapy outcomes in TNBC. The results of genomics, transcriptomics, proteomics, metabolomics, epigenomics, and single-cell multi-omics research were summarized, and advances made in humanized mouse models (including PBMC-, HSC-, and PDXbased models) were presented. In addition, new computational techniques, such as machine learning, deep learning, and network-based modelling, were tested.</p><p><strong>Results: </strong>Multi-omics can provide insights into the immunobiology of TNBC, including tumor heterogeneity, interactions between the tumor microenvironment and the immune system, and mechanisms of immune resistance. These approaches illustrate pathways involving regulation of the immune system, tumor evolution, and therapeutic vulnerabilities that can be targeted. Humanized mouse models can, in part, recapitulate the human immune system and therefore offer the opportunity to measure responses to omics and immunotherapies and validate the measured biomarkers as functional.</p><p><strong>Discussion: </strong>Combining multi-omics data with phenotypic data from the humanized model and complex computational models is an intriguing strategy for predicting oncologic outcomes. Such an integrated omics model AI ecosystem offers a route to better identify patients likely to benefit from immunotherapy and to guide more personalized treatment in TNBC. Realizing this potential, however, depends on clinical validation of the predictions and regulatory acceptance of the underlying models.</p><p><strong>Conclusion: </strong>An integrated omics model AI approach, supported by clinical proof and regulatory acceptance, has the potential to improve the identification of immunotherapy responders and enable more personalized treatment in TNBC.</p>","PeriodicalId":7934,"journal":{"name":"Anti-cancer agents in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2026-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149015508","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A New Abietane-Type Diterpenoid Glycoside Isolated from the Ethyl Acetate Extract of Ajuga decumbens Thunb. and its Preliminary In Vitro Anticancer Activities.","authors":"Olagoke Zacchaeus Olatunde, Jianping Yong, Shaoji Lu, Canzhong Lu, Danian Tian","doi":"10.2174/0118715206487614260828055330","DOIUrl":"https://doi.org/10.2174/0118715206487614260828055330","url":null,"abstract":"<p><strong>Introduction: </strong>Ajuga decumbens Thunb. is a Chinese medicinal plant used in folk medicine for the treatment of various ailments. It contains various active components, which contribute to a wide range of biological activities, especially anticancer activity. Based on our previous findings, we continue to study the chemical components of Ajuga decumbens Thunb. to identify new secondary metabolites that could be used as anticancer drug candidates or lead compounds.</p><p><strong>Methods: </strong>The ethyl acetate extract of Ajuga decumbens Thunb. was isolated by silica gel column chromatography to obtain different fractions, and similar fractions and subfractions were combined based on TLC or HPLC analysis. The pure compounds were obtained by reversed-phase preparative HPLC, and their purity was confirmed by HPLC, while their chemical structures were characterized by NMR, HRESIMS, and SC-XRD. Then, the cytotoxicity against four cancer cell lines [pancreatic cancer cells (PANC1), cervical cancer cells (HeLa), ovarian cancer cells (A2780), and lung cancer cells (A549)] was evaluated using the CCK8 assay.</p><p><strong>Results: </strong>Here, we isolated a new abietane-type diterpenoid glycoside (1) along with four known compounds (2- 5) from Ajuga decumbens Thunb. Notably, compound 2 was first isolated and confirmed from Ajuga species. The anticancer evaluation revealed that compound 1 showed good cytotoxicity against A2780 cells, with an IC50 value of 46.9 μM.</p><p><strong>Discussion: </strong>In this work, we discovered a new abietane-type diterpenoid glycoside from Ajuga decumbens Thunb., and elucidated its structure using NMR, HRESIMS, and SC-XRD. The anticancer evaluation revealed that it exhibited good cytotoxicity against A2780 cells, with an IC50 value of 46.9 μM.</p><p><strong>Conclusion: </strong>This work provides the material basis for Ajuga decumbens Thunb., as documented in pharmacopoeias and historical records. Based on this finding, further studies are being carried out for discover more new compounds from Ajuga decumbens Thunb.</p>","PeriodicalId":7934,"journal":{"name":"Anti-cancer agents in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149011918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Aurone Derivatives as Inhibitors of ERK Phosphorylation in HCC827 Non-Small Cell Lung Cancer Cells.","authors":"Junekyu Han, Seunghyun Ahn, Euitaek Jung, Jiha Sung, Youngshim Lee, Hyunook Kang, Woon-Seok Yeo, Soon Young Shin","doi":"10.2174/0118715206508596260825044107","DOIUrl":"https://doi.org/10.2174/0118715206508596260825044107","url":null,"abstract":"<p><strong>Introduction: </strong>Non-Small Cell Lung Cancer (NSCLC) continues to be a primary contributor to cancer- related death, with limited long-term efficacy of current therapies due to resistance and tumor heterogeneity. Focusing on downstream signaling pathways, such as the EGFR-mediated MAPK/ERK pathway, represents a promising therapeutic strategy. In this study, we designed and synthesized twenty hydroxy- and methoxysubstituted (Z)-2-benzylidenebenzofuran-3(2H)-one derivatives and evaluated their anticancer potential in EGFR-mutant HCC827 NSCLC cells.</p><p><strong>Methods: </strong>Twenty (Z)-2-benzylidenebenzofuran-3(2H)-one derivatives synthesized in this study were designed and identified based on NMR spectroscopy and high-resolution mass spectroscopy. ERK1/2 Mitogen-Activated Protein Kinase (MAPK) inhibition assay was performed, and one of them, d4, (Z)-4-methoxy-2-(2,3,4- trimethoxobenzylidene)benzofuran-3(2H)-one, was selected for Density Functional Theory (DFT) calculations and in silico docking with ERK1.</p><p><strong>Results: </strong>Immunoblot analysis revealed that most compounds effectively inhibited ERK1/2 phosphorylation, with several derivatives showing significant suppression of MAPK signaling. Among them, derivative d4 exhibited the most potent biological activity, including strong inhibition of ERK activation, reduced cell viability, and marked suppression of colony formation. DFT calculations indicated that d4 exhibits favorable thermodynamic stability and higher reactivity than inactive compounds, as evidenced by a smaller HOMO-LUMO gap. Molecular docking analysis further demonstrated that d4 binds stably within the ERK1 active site, exhibiting interactions comparable to those of a known ligand.</p><p><strong>Discussion: </strong>Biological and computational evaluations highlight derivative d4 as a highly effective smallmolecule inhibitor of ERK phosphorylation in EGFR-mutant HCC827 NSCLC cells. Molecular docking revealed that d4 occupies the ERK binding pocket, forming interactions comparable to those of established ligands, resulting in robust anti-clonogenic phenotypes. Overall, our findings highlight the therapeutic potential of the (Z)-2-benzylidenebenzofuran-3(2H)-one structure in inhibiting hyperactivated MAPK signaling. This study provides a validated chemical platform for subsequent structural optimization and supports the continued development of aurone-based scaffolds as anticancer therapeutics.</p><p><strong>Conclusion: </strong>Collectively, these findings identify d4 as a promising lead compound that targets ERK-mediated signaling in HCC827 NSCLC cells.</p>","PeriodicalId":7934,"journal":{"name":"Anti-cancer agents in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149011943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hepatoprotective Potential of Standardized Petroleum Ether Extract of Gymnosporia senegalensis Leaves on N-Nitroso-diethylamine-Induced Swiss Albino Mice.","authors":"Divya Jain, Mukesh Meena, Devendra Singh, Pracheta Janmeda","doi":"10.2174/0118715206485779260710094914","DOIUrl":"https://doi.org/10.2174/0118715206485779260710094914","url":null,"abstract":"<p><strong>Introduction: </strong>Hepatotoxicity induced by N-nitroso diethylamine (NDEA) is associated with oxidative stress, free radical generation, and liver function impairment. Gymnosporia senegalensis is traditionally used for medicinal purposes, but its hepatoprotective potential remains underexplored.</p><p><strong>Objective: </strong>To evaluate the hepatoprotective potential of a standardized petroleum ether leaf extract of G. senegalensis against NDEA-induced hepatotoxicity in mice.</p><p><strong>Methods: </strong>The chemical profile of G. senegalensis leaf extract was determined using high-performance liquid chromatography. Male mice were allocated into five groups (n = 5) for 35 days: control (sterile water), NDEA control (200 mg/kg, p.o.), plant low dose (200 mg/kg, p.o.) + NDEA, plant high dose (400 mg/kg, p.o.) + NDEA, and sorafenib + NDEA. Hepatotoxicity was assessed through liver function tests, oxidative stress markers, antioxidant enzyme activity, and histopathological evaluation.</p><p><strong>Results: </strong>NDEA exposure caused marked hepatotoxicity, indicated by elevated liver enzyme levels, increased oxidative stress, and histopathological damage. Both doses of the extract, as well as sorafenib, significantly attenuated these effects, restored antioxidant enzyme activity, reduced free radical levels, and improved liver histology. The high-dose extract and sorafenib groups showed near-complete normalization of most biochemical and histological parameters.</p><p><strong>Discussion: </strong>Current research indicates that the petroleum ether leaf (PEL) extract successfully reduced earlystage pathological alterations induced by NDEA, demonstrating the traditional therapeutic potential of G. senegalensis. Although sorafenib was used as a standard for maintaining cellular architecture, the extract's capacity to modulate oxidative markers suggests a protective function in the early phases of hepatic injury, which may slow the progression of cancer.</p><p><strong>Conclusion: </strong>The petroleum ether extract of G. senegalensis leaves exhibits significant chemomodulatory potential against NDEA-induced injury. The reduction in oxidative stress markers and the restoration of antioxidant defenses are probably the mechanisms underlying these effects. Although these findings are encouraging, further research is needed to determine the extract's definitive chemopreventive effectiveness against hepatocellular carcinoma.</p>","PeriodicalId":7934,"journal":{"name":"Anti-cancer agents in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149011892","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bridging Oxidative Defense and DNA Disruption: Methyl Piperazine Metal Complexes as Multifunctional Therapeutics.","authors":"Vigneswari Sankara Narayanan, Sowen Dhawa, Parvathy Anikumari, Amritha Sukumaran, Jeya Rajendran, Simone Carradori, Prasanna Ramani","doi":"10.2174/0118715206479957260820094548","DOIUrl":"https://doi.org/10.2174/0118715206479957260820094548","url":null,"abstract":"<p><strong>Introduction: </strong>Novel Co(II), Cu(II), and Zn(II) complexes of Schiff base ligand with N2O2 donor sites were synthesized from 5-((4-methylpyrazin-1(4)-yl)methyl)isophthalaldehyde and subsequently condensed with Phenylpropanolamine (PPA).</p><p><strong>Materials and methods: </strong>FT-IR, UV-Visible, NMR (1H), and mass spectrometry established the structure of synthesized compounds. In addition, susceptibility, thermal analysis, powder XRD, and cyclic voltammetry were also performed. The interaction between the final compounds and CT-DNA was investigated using UV-visible absorption spectroscopy. In addition, cytotoxic studies were performed in the HeLa cell line using the MTT assay.</p><p><strong>Results: </strong>The Co(II) complex demonstrated a high-spin octahedral geometry with a [ML(H2O)2] stoichiometry, whereas the Cu(II) and Zn(II) complexes (6a and 6b) were found to have square-planar geometries with a (ML) stoichiometry. Agarose gel electrophoresis demonstrated that the Cu(II) complex (6c) effectively hydrolyzed and cleaved CT-DNA and also showed enhanced free-radical scavenging ability compared to the standard, ascorbic acid. The Cu(II) complex displayed superior potency in inhibiting the proliferation of the HeLa cancer cell line (IC50: 6.12 μg/mL) relative to the standard drug cisplatin.</p><p><strong>Discussion: </strong>Compound 6b showed higher cytotoxic efficiency than the complexes, which subsequently increased the lipophilic character and favored its permeation through the lipid surface of the cell, aiding in inhibiting cell growth easily. The results of cytotoxicity experiments also matched well with the order of CT-DNA binding affinities: 6b > 6a > 6c.</p><p><strong>Conclusion: </strong>The current work demonstrates the bioactivity of the Cu(II) complex (6b) as a potential therapeutic agent.</p>","PeriodicalId":7934,"journal":{"name":"Anti-cancer agents in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149011948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"3D-Printed Culture Platform for Comparative Evaluation of the Cytotoxic and Molecular Effects of 3',7-Dihydroxy-3',4,5-Trimethoxyflavanone and 4,7- Didehydroneophysalin B in Breast Cancer.","authors":"Gözde Buyuran, Emrah Yalcin, Serap Yalcin Azarkan, Sezgin Gunes","doi":"10.2174/0118715206504814260902072227","DOIUrl":"https://doi.org/10.2174/0118715206504814260902072227","url":null,"abstract":"<p><strong>Introduction: </strong>Natural compounds are rich sources of bioactive agents that can inhibit tumor growth and invasion during breast cancer progression. Many current breast cancer therapeutics are derived from natural products, including alkaloids, steroids, phenolic compounds, and flavonoids, which suppress angiogenesis, cell migration, and proliferation while modulating apoptosis- and cell cycle-related pathways. In this context, the present study investigated two naturally derived compounds, the flavonoid 3',7-dihydroxy-3',4,5- trimethoxyflavanone (FL) and the physalin derivative 4,7-didehydroneophysalin B (PB), for their effects on cisplatin- sensitive and cisplatin-resistant MDA-MB-231, a human triple-negative breast adenocarcinoma cell line derived from pleural effusion, under two-dimensional (2D) and three-dimensional (3D) conditions.</p><p><strong>Methods: </strong>Cisplatin-sensitive and cisplatin-resistant MDA-MB-231 breast cancer cells were cultured under 2D and 3D conditions and treated with FL and PB individually and in combination. Cell viability was assessed using XTT assays, migration capacity was evaluated using wound-healing assays, morphological alterations were examined microscopically, and the expression of apoptosis-associated genes and proteins was analyzed by qRTPCR and Western blotting. Molecular docking analysis was performed as a supporting in silico approach to evaluate the potential interactions between FL and PB and selected apoptosis-associated target proteins.</p><p><strong>Results: </strong>FL and PB exhibited cytotoxic and anti-migratory effects in both cisplatin-resistant and cisplatinsensitive cells, significantly reducing proliferation and migration. Combined treatment enhanced these effects, reduced proliferative capacity, and induced morphological changes. Gene and protein expression analyses demonstrated modulation of several apoptosis-associated markers, particularly following combined treatment. Molecular docking analysis indicated that FL and PB possess favorable predicted binding affinities toward the selected target proteins, supporting their potential as bioactive compounds for future biological investigations.</p><p><strong>Discussion: </strong>The enhanced efficacy observed following combined FL and PB treatment suggests a potential synergistic interaction, while differences between 2D and 3D models highlight the influence of tumor architecture on treatment response.</p><p><strong>Conclusions: </strong>These findings indicate that FL and PB exert promising anti-cancer effects in triple-negative breast cancer models and support further investigation of these compounds as potential therapeutic candidates, particularly in the context of chemoresistance.</p>","PeriodicalId":7934,"journal":{"name":"Anti-cancer agents in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2026-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148966029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In Silico Evaluation of Annonaceous Acetogenins as Potential HER2 and MELK Inhibitors for Targeted Cancer Therapy.","authors":"Amisha Garg, Manasi Mishra","doi":"10.2174/0118715206490512260813064304","DOIUrl":"https://doi.org/10.2174/0118715206490512260813064304","url":null,"abstract":"<p><strong>Introduction: </strong>Targeted cancer therapy focuses on inhibiting specific molecular pathways that drive tumor growth and survival. In this study, computational methods were employed to identify potential acetogenin- based inhibitors of two key anti-apoptotic proteins, HER2 and MELK. Given their crucial involvement in cancer pathogenesis, HER2 and MELK have emerged as significant molecular targets for the development of effective cancer therapies. Acetogenins, a class of bioactive compounds exclusive to the Annonaceae family, have attracted significant attention for their anticancer properties.</p><p><strong>Methods: </strong>A library of 47 acetogenins derived from Annona muricata and Annona squamosa was screened using molecular docking, and the top-scoring ligand-protein complexes were further evaluated through 100 ns molecular dynamics (MD) simulations.</p><p><strong>Results: </strong>Docking results identified squamocin-C and annocherin as the top-scoring potential binders for HER2 and MELK, respectively, that exhibited predicted binding energies ranging from -171.43 to -133.50 kcal/mol in docking studies and favorable interaction profiles with key active-site residues. MD simulations revealed that the annocherin-MELK complex maintained greater structural stability and lower root mean square deviation (RMSD) fluctuations compared to the squamocin-C-HER2 complex, suggesting enhanced conformational retention. Collectively, RMSF, radius of gyration, and hydrogen bond occupancy data suggest thermodynamic stability of the respective complexes. ADME and toxicity predictions indicated that annocherin possessed higher solubility and permeability, while squamocin-C exhibited greater blood-brain barrier permeability.</p><p><strong>Conclusion: </strong>Overall, this study highlights acetogenins as promising scaffolds for the rational design of novel MELK and HER2 inhibitors, offering a potential route toward targeted cancer therapeutics derived from natural products.</p>","PeriodicalId":7934,"journal":{"name":"Anti-cancer agents in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Targeting Enzymes for Cancer Therapy: Attractive Targets and Therapeutic Strategies.","authors":"Guang Huang","doi":"10.2174/0118715206542792260825073040","DOIUrl":"https://doi.org/10.2174/0118715206542792260825073040","url":null,"abstract":"","PeriodicalId":7934,"journal":{"name":"Anti-cancer agents in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2026-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}