Medicinal Chemistry最新文献

{"title":"Advances in Medicinal Chemistry of Fused and Substituted Piperazines: Unlocking their Potential as Anticancer Agents.","authors":"Saumya Singh, Rajnish Kumar, Shrishti Tripathi, Salahuddin, Avijit Mazumder","doi":"10.2174/0115734064383459250806115629","DOIUrl":"https://doi.org/10.2174/0115734064383459250806115629","url":null,"abstract":"<p><p>Cancer is an abnormal growth of normal cells and has become a global healthcare concern. The availability of safer anticancer drugs with exceptional selectivity for healthy cells and high efficacy against various forms of cancer remains a significant challenge. Therefore, there is a need to develop target-specific and safer anticancer drugs. In medicinal chemistry, heterocyclic compounds play a crucial role by exhibiting diverse biological activities. Specifically, nitrogen-containing heterocyclic compounds are widely studied due to their diverse activities. The piperazine moiety serves as the building block for several molecules and is reported to have the ability to inhibit the cell cycle (G1/S phase), suppress angiogenesis, and interact with DNA. Piperazine also exhibits a flexible binding feature that enables it to interact with a range of biological targets, making it effective against various types of cancer. As there is a continuous need for an anticancer drug with improved efficacy and fewer side effects, piperazine derivatives are attracting the attention of researchers. This review highlights recent methods for the synthesis of fused and substituted piperazines, their structure-activity relationships, and their interactions with biological targets or receptors as anticancer agents. Thus, the presented review will be helpful to medicinal chemists in designing anticancer molecules that incorporate piperazines.</p>","PeriodicalId":18382,"journal":{"name":"Medicinal Chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144959510","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":"Design, Synthesis, Biological Evaluation, and <i>In Silico</i> Studies of Tetrazole Derivatives as Potential Cytotoxic Agents.","authors":"Mahalakshmi C S Parepalli, Rajitha Galla","doi":"10.2174/0115734064389466250805052834","DOIUrl":"https://doi.org/10.2174/0115734064389466250805052834","url":null,"abstract":"<p><strong>Introduction: </strong>Despite significant progress in cancer treatment, the need for new anticancer agents remains critical. Current research efforts are directed toward discovering novel compounds that exhibit potent cytotoxic activity while minimizing adverse effects. Thus, tetrazole derivatives have gained attention due to their potential biological activities, including anticancer effects.</p><p><strong>Methods: </strong>A series of tetrazole derivatives (6a-l) were synthesized via α-keto halogenation of 2,4-difluoroacetophenone, followed by cyclization, nucleophilic substitution, and subsequent coupling with various aryl carboxylic acids. The synthesized compounds were characterized using spectroscopic techniques, including ¹³C NMR, ¹H NMR, FT-IR, and HRMS. Their cytotoxic potential was assessed through an MTT assay across four human cancer cell lines. Other cytotoxic evaluations included apoptosis induction, cell cycle analysis, and EGFR-TK inhibition assays. Additionally, molecular docking studies were conducted to explore binding interactions, and in silico ADME predictions were performed to assess pharmacokinetic properties.</p><p><strong>Results: </strong>The results obtained by the MTT assay indicated that compound 6d demonstrated significant cytotoxicity against A549 (lung cancer) cell lines, with an IC50 value of 2.74 μM, compared to doxorubicin (IC₅₀ = 3.87 μM). Furthermore, cell cycle analysis and apoptosis suggested that 6d arrested the cell cycle in the S phase and triggered apoptosis in A549 cells. Docking studies and EGFR-TK inhibition assay proposed that 6l had good binding affinity towards EGFR enzyme and acts as a potential inhibitor (IC₅₀ 0.099 μM). The ADME analysis demonstrated favourable molecular properties, including acceptable lipophilicity, strong absorption, and high oral bioavailability.</p><p><strong>Discussion: </strong>The synthesized tetrazole derivatives exhibited notable anticancer potential, with compound 6d inducing S-phase arrest and apoptosis in lung cancer cells, and 6l demonstrating strong EGFR inhibition. These biological effects were further supported by docking studies and favorable ADME profiles, providing mechanistic insight into their activity.</p><p><strong>Conclusion: </strong>These findings indicate that the synthesized derivatives offer a promising approach for developing innovative and effective cancer therapies.</p>","PeriodicalId":18382,"journal":{"name":"Medicinal Chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144959559","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":"Blueberries and Their Polyphenols: A Review of the Evidence and the Potential Impact on Inflammation, Oxidative Stress, Vascular and Cardiometabolic Function.","authors":"Shivangi Sharma","doi":"10.2174/0115734064300135250707043513","DOIUrl":"https://doi.org/10.2174/0115734064300135250707043513","url":null,"abstract":"<p><p>Blueberries contain a wide range of bioactive compounds, including polyphenols- plant-based chemicals known for their antioxidant and anti-inflammatory properties. Numerous <i>in vitro</i> and animal studies have suggested that these compounds may promote health. However, evidence regarding the effects of blueberries and their bioactive components in humans remains limited. This review focuses on 45 human studies investigating how blueberry consumption may influence markers of inflammation, oxidative stress, vascular function, cardiovascular health, and metabolic outcomes in both healthy and at-risk individuals. While some findings suggest potential benefits, especially for vascular function, more high-quality, well-controlled human trials are needed to confirm these effects. Furthermore, research exploring the relationship between the structure of specific polyphenols and their biological activity is essential for a deeper understanding of the mechanisms behind the reported health benefits.</p>","PeriodicalId":18382,"journal":{"name":"Medicinal Chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144742673","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":"Unlocking the Multifunctional Therapeutic Potential of Herbacetin: A Flavone derived Scaffold.","authors":"Navin Kumar Tailor","doi":"10.2174/0115734064389091250719051643","DOIUrl":"https://doi.org/10.2174/0115734064389091250719051643","url":null,"abstract":"<p><p>Herbacetin (HBT), a naturally occurring flavone, exhibits broad therapeutic -- potential, including anti-cancer, anti-inflammatory, antioxidant, antimicrobial, neuroprotective, and anti-diabetic effects, by modulating key signaling pathways such as NF-κB, PI3K/AKT, AP-1, SGK1/FoxO1, AMPK, SIRT1, MMP9, and NLRP3. It also inhibits several critical enzymes, including ornithine decarboxylase, ATP-citrate lyase, SGK1, AChE, α-glucosidase, and CYP3A4. In the context of cancer, HBT has shown particularly promising activity against breast cancer, liver carcinoma, human colon cancer, and epidermal carcinoma. Structurally, HBT shares significant similarity with well-known flavonoids such as quercetin and kaempferol, and the availability of established total synthetic methodologies makes it an attractive candidate for synthetic chemists. However, the structural modification and comprehensive evaluation of ' 'HBT's biological activity remain underexplored. This review highlights its isolation, total synthesis, pharmacological properties, molecular targets, and future directions, emphasizing the versatility of the HBT scaffold as a promising foundation for the development of novel therapeutic agents.</p>","PeriodicalId":18382,"journal":{"name":"Medicinal Chemistry","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144742674","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":"Chitosan-Based Materials: A Comprehensive Review on Anticancer Drug Development.","authors":"Faris J Tayeb, Mohammed Fareed Felemban, Amal Adnan Ashour, Alaa Shafie","doi":"10.2174/0115734064388263250710083810","DOIUrl":"https://doi.org/10.2174/0115734064388263250710083810","url":null,"abstract":"<p><p>Cancer remains one of the most formidable global health threats, responsible for millions of deaths annually due to the uncontrolled proliferation and spread of abnormal cells. The development of effective anticancer therapies is crucial, as anticancer drugs target key cellular mechanisms, including DNA replication, apoptosis, and essential signaling pathways. In this context, chitosan (CT) has emerged as a promising biomaterial for advancing cancer treatment. With its unique combination of biocompatibility, biodegradability, and versatility, CT is gaining significant attention as a platform for developing innovative drug delivery systems. Recent research has highlighted the potential of CT-based materials to enhance drug efficacy by enabling controlled release, improving bioavailability, and facilitating targeted tumor delivery. Further modifications to CT, such as carboxymethylation, sulfation, and graft copolymerization, have significantly expanded its application in cancer therapy, allowing for more efficient encapsulation of chemotherapeutic agents, reducing systemic toxicity, and combating multidrug resistance. This review focuses on the latest developments (2021-2024) in CT-based materials for anticancer drug delivery, exploring their design principles, therapeutic mechanisms, and clinical applications. Additionally, the review discusses the challenges faced in translating these promising systems to clinical practice and highlights future strategies for optimizing CT-based therapies to revolutionize cancer treatment.</p>","PeriodicalId":18382,"journal":{"name":"Medicinal Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144690707","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":"Recent Advances in Molecular Docking Techniques: Transforming Perspectives in Distinct Drug Targeting and Drug Discovery Approaches.","authors":"Rashid M Ansari, Radhika N Mundke, Yogeeta O Agrawal, Sameer N Goyal, Kartik T Nakhate, Sumit S Rathod","doi":"10.2174/0115734064384472250716144736","DOIUrl":"https://doi.org/10.2174/0115734064384472250716144736","url":null,"abstract":"<p><strong>Introduction: </strong>Drug targeting and drug discovery methodologies are advancing rapidly due to recent developments in molecular docking techniques. Molecular docking forecasts the interactions between a small molecule, such as a potential medicine, and a target protein or receptor.</p><p><strong>Objectives: </strong>This comprehensive review focuses on significant advances in molecular docking algorithms such as Vina, Glide, and AutoDock, including their enhanced accuracy and efficiency in predicting drug-target interactions. It also examines how novel features, such as fragment-based docking, covalent docking, and virtual screening, have expanded the significance of docking in modern pharmaceutical research.</p><p><strong>Methods: </strong>The literature search was carried out by employing search engines such as PubMed and Google Scholar with keywords such as Molecular Docking, Lead-Optimization, Protein Flexibility, Fragment-Based Docking, Covalent Docking, and Virtual Screening.</p><p><strong>Results: </strong>This present state-of-the-art review highlights recent advances in various docking methodologies and their significant applications in drug discovery, while also discussing the scoring functions of some well-established studies. Furthermore, by predicting the interactions between putative medications and protein residues involved in the creation of covalent bonds, covalent docking provides new opportunities for targeting difficult drug-resistant mutations. The efficiency and precision of these simulations have been increased by improved sampling techniques and sophisticated algorithms, enabling the investigation of conformational changes and protein flexibility throughout the drug-binding process.</p><p><strong>Conclusion: </strong>These approaches may hasten the course of emerging new remedies, increase the precision of hit-finding, and make it easier to find cutting-edge treatments for a variety of diseases. Molecular docking alone is insufficient to ensure the safety and efficacy of a pharmacological agent for commercialization. While it predicts binding affinity and interaction, it does not account for pharmacokinetics, toxicity, off-target effects, or in vivo behavior. Therefore, experimental validation through MD simulation, ADMET, in vitro, in vivo, and clinical studies is essential.</p>","PeriodicalId":18382,"journal":{"name":"Medicinal Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144690718","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":"Recent Advances in the Medicinal Chemistry of Cancer (Part II).","authors":"Işıl Yıldırım","doi":"10.2174/0115734064428200250716113612","DOIUrl":"https://doi.org/10.2174/0115734064428200250716113612","url":null,"abstract":"","PeriodicalId":18382,"journal":{"name":"Medicinal Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144682748","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 Search for New Amidrazone Derivatives Containing 4-Oxybut-2-enoic Acid Moiety as Antibacterial Agents.","authors":"Renata Paprocka, Monika Przybysz, Kamila Pośpieszyńska, Ashley Chepkoech, Dominika Jagleniec, Antoni Godlewski, Karolina Korczak, Małgorzata Wiese-Szadkowska, Jolanta Kutkowska","doi":"10.2174/0115734064396576250706091217","DOIUrl":"https://doi.org/10.2174/0115734064396576250706091217","url":null,"abstract":"<p><strong>Introduction: </strong>Bacterial diseases pose a significant challenge to modern medicine due to the rapid development of resistance by bacterial strains and the global migration of people, which facilitates the transmission of these diseases. Therefore, there is a need to develop new strategies to combat microorganisms and newer substances that could be used as antibiotics.</p><p><strong>Methods: </strong>Six new derivatives, <b>2a-2f</b>, containing a 4-oxybut-2-enoic acid moiety, were obtained by reacting amidrazones with maleic anhydride. The antimicrobial potency of compounds <b>2a-2f</b> was studied using the microdilution method against the following bacterial strains: <i>Escherichia coli, Yersinia enterocolitica, Pseudomonas aeruginosa, Staphylococcus aureus, Micrococcus luteus, Enterococcus faecalis, Gordonia rubripertincta, Mycobacterium smegmatis</i>, and the fungal strain <i>Candida albicans</i>. Their antiproliferative activity was tested in cultures of human peripheral blood mononuclear cells stimulated with phytohemagglutinin. The bioavailability parameters of new compounds were predicted using Molinspiration software.</p><p><strong>Results: </strong>Derivatives <b>2a-2c</b> showed the strongest antibacterial activity, especially against <i>Yersinia enterocolitica</i> and <i>Micrococcus luteus</i>. Compounds <b>2d-2f</b> inhibited the growth of <i>Gordonia rubripertincta</i>. Compounds <b>2a-2f</b> exhibited low antiproliferative activity towards human peripheral blood mononuclear cells. However, it is necessary to evaluate whether all compounds are well absorbed after oral administration.</p><p><strong>Discussion: </strong>The most promising antibacterial activity was demonstrated by derivatives possessing a 2-pyridyl substituent at the R1 position (<b>2a-2c</b>) or a phenyl ring at the R² position (2a, 2f).</p><p><strong>Conclusion: </strong>Compound <b>2a</b> demonstrated the highest antibacterial activity and selectivity in inhibiting the growth of <i>Y. enterocolitica</i>. Additionally, it exhibited low toxicity to human lymphocytes and demonstrated favorable bioavailability parameters. Therefore, its structure can be used as a starting point for designing new antimicrobials, such as targeted therapies for yersiniosis, beyond traditional antibiotics.</p>","PeriodicalId":18382,"journal":{"name":"Medicinal Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144649868","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":"Identification of Potential Dual HDAC6 and HSP90 Inhibitors for the Treatment of Cancer using Molecular Docking, Molecular Dynamics and MM/PBSA Studies: A Comprehensive <i>In Silico</i> Study.","authors":"Muhsin Samet Yücel, İsmail Akçok","doi":"10.2174/0115734064388900250625121927","DOIUrl":"https://doi.org/10.2174/0115734064388900250625121927","url":null,"abstract":"<p><strong>Background: </strong>Histone deacetylase 6 (HDAC6) and heat shock protein 90 (Hsp90) are crucial therapeutic targets in cancer research with their interconnected roles in regulating protein homeostasis and cellular processes. The interaction of these proteins within the cytosolic complex plays a critical role in regulating cancer cell survival and progression. Notably, current studies highlight that the simultaneous inhibition of HDAC6 and Hsp90 can produce synergistic effects and offer a promising therapeutic potential for combating malignant cancers.</p><p><strong>Objective: </strong>The objective of this study was to explore potential compounds that can inhibit both HDAC6 and Hsp90 proteins.</p><p><strong>Methods: </strong>In this study, a number of in-silico computational techniques were employed. A total of 791 molecules, sharing at least 30% similarity with previously identified four HDAC inhibitors, were obtained from the ZINC15 database and subjected to docking on HDAC6 and Hsp90 proteins. The top eight ligands demonstrating the best binding scores against both targets, with panobinostat and ganetespib serving as reference compounds for HDAC6 and Hsp90, respectively, were selected for further analysis. Subsequently, ADME prediction and molecular dynamics simulations were conducted on the selected ligands.</p><p><strong>Results: </strong>A detailed molecular docking, molecular dynamics simulations and ADME studies have revealed that ZINC27653366 exhibited the highest inhibitory potential against both Hsp90 and HDAC6 target proteins, making it the most promising inhibitor.</p><p><strong>Conclusion: </strong>In conclusion, although additional in vitro and in vivo studies are required for the validation, in silico evaluation of ZINC27653366 may position it as a promising candidate for the treatment of different types of cancers.</p>","PeriodicalId":18382,"journal":{"name":"Medicinal Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144584310","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":"Antioxidant and Cytotoxic Activity of the Aporphine Alkaloid (Boldine) Against DMH-induced Colorectal Carcinogenesis in Wistar Rats: An <i>In silico, In vitro</i>, and <i>In vivo</i> study.","authors":"Monu Kumar Kashyap, Akash Ved, Pranay Wal, Akhand Pratap Singh","doi":"10.2174/0115734064358287250613065507","DOIUrl":"https://doi.org/10.2174/0115734064358287250613065507","url":null,"abstract":"&lt;p&gt;&lt;strong&gt;Objective: &lt;/strong&gt;The objective of this study is to investigate the role of the aporphine alkaloid boldine as a potential inhibitor of specific protein targets involved in colorectal cancer, using &lt;i&gt;in silico&lt;/i&gt; docking and molecular dynamics simulation studies, and to evaluate its therapeutic potential in modulating the pathological progression of colorectal cancer. In this study, we evaluated the antioxidant and cytotoxic effects of boldine using &lt;i&gt;in vitro&lt;/i&gt; and &lt;i&gt;in vivo&lt;/i&gt; methods.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Methods: &lt;/strong&gt;The 2-dimensional structure of boldine was retrieved from the PubChem database. Its interactions with colorectal cancer target proteins were analyzed using structures obtained from the RCSB Protein Data Bank (https://www.rcsb.org/), which provides the crystal structures of tubulin (PDB ID: 1Z2B), human NF- κB (1A3Q), human interleukin-2 (1M47), and EGFR-kinase. Molecular docking was then performed using Schrödinger software. Molecular docking and molecular dynamics (MD) simulations were conducted to evaluate Boldine's binding affinity and stability with colorectal cancer protein targets. On the Growmac platform, we performed the molecular simulation, and the simulation was only done with the highest docking score. Additionally, molecular dynamics was performed for 100 ns. Boldine was added to the colorectal cancer cell line (HCT116) at different doses, and the cytotoxic effects of the treatment were evaluated using cell viability assays. Furthermore, Boldine's capacity to scavenge reactive oxygen species (ROS) and modify the oxidative stress assay &lt;i&gt;in vitro&lt;/i&gt; was used to assess its antioxidant capability. Boldine's in vivo anticancer effectiveness was examined using DMH-induced colorectal cancer in Wistar Rats. After Boldine was administered (100mg/Kg), Tumour progression, histological alteration, and oxidative stress markers were evaluated. The study aimed to ascertain how boldine affects tumor growth in DMH-inducedDMH colorectal carcinogenesis.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Results: &lt;/strong&gt;Molecular docking revealed favorable binding interactions between boldine and key targets implicated in colorectal cancer. The &lt;i&gt;in silico&lt;/i&gt; data supported the hypothesis that boldine modulates essential pathways associated with cancer development. Boldine exhibited a dose-dependent reduction in colorectal cancer cell viability, indicating potential cytotoxic effects. Furthermore, boldine demonstrated antioxidant properties by effectively scavenging reactive oxygen species (ROS) and modulating oxidative stress markers in vitro. In animal models, boldine administration resulted in a significant reduction in tumor growth. Histopathological examination revealed favorable changes in tumor morphology. Additionally, boldine demonstrated antioxidant effects in vivo by modulating oxidative stress markers.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Conclusion: &lt;/strong&gt;According to this extensive study performed &lt;i&gt;in silico&lt;/i&gt;, &lt;i&gt;in vitro&lt;/i&gt;, and &lt;i&gt;in vivo&lt;/i&gt;, bol","PeriodicalId":18382,"journal":{"name":"Medicinal Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144575787","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}