Current topics in medicinal chemistry最新文献

{"title":"Exploring Therapeutic Potential of Emblica officinalis (Amla) Against Streptozotocin-Induced Diabetic Nephropathy in Wistar Rats.","authors":"Umber Younas, Muhammad Issa Khan, Imran Pasha, Beenish Israr","doi":"10.2174/0115680266387196250714050937","DOIUrl":"https://doi.org/10.2174/0115680266387196250714050937","url":null,"abstract":"<p><strong>Introduction: </strong>Diabetic nephropathy is a common microvascular complication that affects 20-40% of individuals with diabetes worldwide. This study aimed to evaluate the therapeutic potential of amla fruit against streptozotocin-induced diabetic nephropathy using animal models.</p><p><strong>Methods: </strong>The male Wistar rats procured for the study were divided into four groups randomly, G1 (negative control group), G2 (positive control group), G3 (rats receiving amla powder at 5% of their diet), and G4 (rats receiving amla powder at 7% of their diet). Diabetic nephropathy was induced using streptozotocin at a dose of 65 mg/kg. High-Performance Liquid Chromatography (HPLC) analysis quantified the bioactive constituents of amla. Physical, glycemic, oxidative, inflammatory, and renal biomarkers were assessed periodically.</p><p><strong>Results: </strong>HPLC analysis confirmed the presence of high levels of vitamin C, gallic acid, and quercetin in amla. Amla supplementation significantly improved body weight, controlled kidney hypertrophy, reduced blood glucose levels, enhanced antioxidant enzyme activity such as Superoxide Dismutase (SOD) and Catalase (CAT), and suppressed inflammatory cytokines. Renal function markers, including serum creatinine, blood urea nitrogen (BUN), and urine albumin, were significantly improved in the amla-treated groups. The 5% amla diet showed slightly superior effects compared to the 7% amla diet, although the differences were not statistically significant.</p><p><strong>Discussion: </strong>The findings suggested that amla mitigates DN progression by targeting key pathological pathways, particularly oxidative stress and inflammation. Its bioactive compounds appear to modulate glucose homeostasis, restore antioxidant defence, and reduce inflammatory responses. The findings also suggested a potential non-linear dose-response relationship, indicating 5% as a more effective dietary inclusion.</p><p><strong>Conclusion: </strong>Conclusively, amla fruit effectively alleviated streptozotocin-induced diabetic nephropathy in rats by controlling oxidative stress, inflammation, and hyperglycemia.</p>","PeriodicalId":11076,"journal":{"name":"Current topics in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144741571","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":"Harnessing the Potential of Polysaccharide-Derived Biomaterials for Wound Healing Applications.","authors":"Sejal Porwal, Rishabha Malviya, Sathvik Belagodu Sridhar, Dhanalekshmi Unnikrishnan Meenakshi, Tarun Wadhwa, Javedh Shareef","doi":"10.2174/0115680266376125250711135143","DOIUrl":"https://doi.org/10.2174/0115680266376125250711135143","url":null,"abstract":"<p><strong>Introduction: </strong>Polysaccharide-derived biomaterials have emerged as promising candidates for wound healing applications due to their biocompatibility, biodegradability, and ability to mimic the extracellular matrix. These materials play a crucial role in maintaining a moist wound environment, promoting cell proliferation, and exhibiting anti-microbial properties, making them suitable alternatives to traditional wound dressings.</p><p><strong>Methods: </strong>A systematic literature review was conducted using reputable databases including ScienceDirect, PubMed, Scopus, and Google Scholar. Relevant studies were identified, screened, and analyzed to ensure comprehensive coverage of the topic.</p><p><strong>Result: </strong>Wound healing is aided by essential polysaccharides such as chitosan, alginate, cellulose, and carrageenan, which help to retain moisture, promote cell proliferation, and prevent infections.</p><p><strong>Discussion: </strong>Polysaccharide-derived biomaterials, including chitosan, alginate, and cellulose, facilitate wound healing by maintaining moisture, promoting cell migration, and exhibiting antimicrobial properties. However, challenges such as weak mechanical strength and rapid degradation limit their clinical use. Recent advancements in composite hydrogels, nanomaterials, and 3Dprinted scaffolds have improved stability, drug release, and anti-microbial efficacy. Further research is required to enhance their mechanical properties and long-term applicability for clinical wound care solutions.</p><p><strong>Conclusion: </strong>Biomaterials developed from polysaccharides have the potential to revolutionize wound healing by providing biocompatible, adaptable solutions that promote enhanced tissue regeneration and infection control.</p>","PeriodicalId":11076,"journal":{"name":"Current topics in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144741572","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":"Network Pharmacology, Molecular Docking, and In vitro Validation to Explore the Key Phytochemicals of Da-cheng-qi Decoction Treating Intracerebral Hemorrhage.","authors":"Yi-Zhi Yan, Xin-Yi Liu, Sha-Sha Yang, Shan-Shan Zhu, Ke Zhou, Qing Tian, Si-Jie Tan, Peng Zeng","doi":"10.2174/0115680266384135250714115903","DOIUrl":"https://doi.org/10.2174/0115680266384135250714115903","url":null,"abstract":"<p><strong>Background: </strong>The development of secondary brain injury following intracerebral hemorrhage (ICH) involves multiple pathophysiological processes. Da-cheng-qi decoction (DCQD) has a long history of effectiveness in treating ICH and exhibits a variety of pharmacological effects. However, the phytochemicals and targets of DCQD targeting the pathophysiological processes of ICH still require further elucidation. This study aims to investigate the mechanism and key phytochemicals of DCQD in treating ICH based on the pathophysiological processes.</p><p><strong>Methods: </strong>We used the UHPLC-MS/MS method to identify the main phytochemicals of DCQD and evaluate their pharmacological and toxicological parameters. We obtained and systematically analyzed the action targets of the main phytochemicals of DCQD and screened the targets related to ICH key pathophysiological processes and the corresponding phytochemicals. The results of molecular docking, molecular dynamic simulations, the GEO database and in vitro validation experiments confirmed the results of network pharmacology.</p><p><strong>Results: </strong>The 20 main phytochemicals of DCQD interact with a total of 186 targets, with 75 targets specifically associated with the treatment of ICH identified through pathophysiological processes. Among them, chrysophanol 1-glucoside, aloe emodin, emodin, hesperidin, tangeritin, rhein and physcion were recognized as the potential phytochemicals of DCQD for the treatment of ICH. Neuroinflammation is a crucial factor in the development of secondary brain injury following ICH. Further analysis results suggest that targeting ferroptosis is one of the mechanisms by which DCQD regulates the pathophysiology processes of ICH to improve ICH. In vitro cell experiment results have demonstrated the regulatory effect of naringin on TNF-α and Cox2. In addition, the phytochemicals in DCQD also contribute to enhancement of cognitive function impaired by ICH.</p><p><strong>Conclusion: </strong>This study contributes to a better understanding of the underlying mechanisms behind DCQD's medicinal effects in treating ICH, offering insights into potential lead compounds for the development of anti-ICH drugs.</p>","PeriodicalId":11076,"journal":{"name":"Current topics in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144706684","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":"Synthetic Approaches and Biological Significance of Four-Membered Heterocyclic Compounds.","authors":"Neelottama Kushwaha, Swatantra K S Kushwaha","doi":"10.2174/0115680266375132250715112753","DOIUrl":"https://doi.org/10.2174/0115680266375132250715112753","url":null,"abstract":"<p><p>A four-membered heterocycle synthesis offers a thorough exploration of these unstable organic compounds, systematically introducing the synthesis and reactions of all standard fourmembered heterocycles while showcasing various methods for creating unique variants. Due to their inherent strain, four-membered heterocyclic compounds are classified as unstable organic compounds, which makes them valuable as precursors for synthesizing a wide range of complex heterocyclic molecules. These compounds have become essential frameworks in medicinal chemistry, providing unique properties that enhance drug design and development. The incorporation of heteroatoms like nitrogen, oxygen, and sulfur into four-membered rings (such as azetidines, oxetanes, and thietanes) leads to diverse electronic, steric, and metabolic characteristics that can improve therapeutic efficacy, selectivity, and pharmacokinetics. Despite the challenges posed by their ring strain, recent advancements in chemical synthesis and functionalization techniques have made these compounds more accessible for various therapeutic applications. These strained ring structures offer increased metabolic stability, controlled lipophilicity, and the potential for advantageous binding interactions, making them suitable for multiple therapeutic uses, including oncology, infectious diseases, and CNS disorders. This review examines the key properties of four-membered heterocyclic rings, their role in drug development, recent synthetic advancements, and the potential of these compounds to yield next-generation medications with enhanced efficacy and precision.</p>","PeriodicalId":11076,"journal":{"name":"Current topics in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144706685","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":"LINC-PINT: A Distinctive Long Non-Coding RNA Functioning as a Potential Suppressor in Tumorigenesis.","authors":"Jiayi Li, Yining Pan, Songqiang Li, Cheng Chen, Chengfu Yuan","doi":"10.2174/0115680266372915250716225540","DOIUrl":"https://doi.org/10.2174/0115680266372915250716225540","url":null,"abstract":"<p><strong>Introduction: </strong>Long noncoding RNAs are essential regulators in numerous biological processes and have been linked to various diseases, including cancer. Despite their initial classification as transcriptional byproducts, lncRNAs have been shown to modulate chromatin structure, transcription, RNA processing, protein translation, and intranuclear transport. LINC-PINT, a lncRNA induced by P53, is particularly noteworthy for its role in tumor suppression across multiple cancers.</p><p><strong>Methods: </strong>By utilizing the PubMed database and applying inclusion criteria based on relevance, literature quality, and data availability, we conducted a comprehensive analysis of 128 studies to provide an overview of the functions of LINC-PINT and its mechanisms of action in cancers.</p><p><strong>Results: </strong>LINC-PINT was confirmed to function as a tumor suppressor factor in many cancers, such as triple-negative breast cancer, non-small cell lung cancer, gastric cancer, glioma, melanoma, osteosarcoma, laryngeal squamous cell carcinoma, esophageal cancer, colorectal cancer, nasopharyngeal carcinoma, retinoblastoma, ovarian cancer, thyroid cancer, hepatocellular carcinoma, and pancreatic cancer by promoting apoptosis and senescence, inhibiting proliferation, migration, invasion, drug resistance, cell stemness, EMT, radioresistance, and DNA damage repair.</p><p><strong>Discussion: </strong>LINC-PINT serves as a tumor suppressor with its ability to sponge miRNAs, regulate epigenetic modulation, DNA damage repair, etc. Despite the promising findings, the complex and tissue-specific functions of LINC-PINT, along with the need for further clinical validation, underscore the importance of continued research to fully understand its mechanisms and potential as a therapeutic target.</p><p><strong>Conclusion: </strong>LINC-PINT is a potential target in cancer progression and treatment.</p>","PeriodicalId":11076,"journal":{"name":"Current topics in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144689467","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":"Computer-aided Drug Design for Alzheimer's Disease: Recent Advancements and Future Perspectives.","authors":"Suman Rohilla, Garima Goyal","doi":"10.2174/0115680266343814250713100224","DOIUrl":"https://doi.org/10.2174/0115680266343814250713100224","url":null,"abstract":"<p><p>Alzheimer's disease (AD) is a neurodegenerative disorder marked by a decline in cognitive function and memory loss, primarily resulting from cholinergic dysfunction, the accumulation of amyloid plaques, the formation of tau tangles, and the progressive degeneration of neurons. While existing treatments offer limited symptomatic relief, they do not effectively halt or reverse the underlying progression of the disease, presenting a major global challenge in Alzheimer's research. Developing therapeutic strategies for AD remains complex, largely due to the inability of current medications to significantly slow neurodegeneration. Traditional drug discovery processes are often lengthy, costly, and inefficient, further complicating the search for effective treatments. To overcome these obstacles, researchers have turned to a combination of computational approaches alongside conventional drug design techniques. These integrated methodologies help accelerate the discovery process by significantly reducing both time and costs. This review delves into the underlying physiological and pathological mechanisms of Alzheimer's disease, while identifying potential drug targets such as acetylcholinesterase, butyrylcholinesterase, β-Secretase (BACE-1), A2A adenosine receptor, Dickkopf-1 protein, glycogen synthase kinase-3β, indoleamine 2,3-dioxygenase, monoamine oxidase-B, NMDA receptor, Wnt inhibitory factor, cyclindependent kinase-5, glutaminyl cyclase, and cathepsin-B. Furthermore, the review examines various computer-aided drug design (CADD) methodologies, including structure-based and ligandbased approaches, virtual screening, pharmacophore modeling, molecular modelling, and simulation techniques. These computational strategies are playing an increasingly important role in Alzheimer's research, particularly in drug discovery. By investigating promising drug candidates and lead molecules that target key proteins involved in Alzheimer's pathogenesis, the review highlights their binding modes with these targets and assesses the chemical properties essential for the development of effective clinical candidates. The aim is to provide researchers with critical insights and tools to design novel compounds with the necessary chemical and physical characteristics required for the successful treatment of Alzheimer's disease.</p>","PeriodicalId":11076,"journal":{"name":"Current topics in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144689466","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":"Unveiling Vadadustat: Comprehensive Review of its Chemistry, Pharmacology, Bioanalysis, and Patent Landscape as a Novel HIF-PH Inhibitor.","authors":"Firdous Shaikh, Sanjay Sharma","doi":"10.2174/0115680266366384250716121432","DOIUrl":"https://doi.org/10.2174/0115680266366384250716121432","url":null,"abstract":"<p><strong>Introduction: </strong>The goal of this study is to provide a comprehensive review of physicochemical and pharmacological properties, including pharmacokinetics and pharmacodynamics parameters, with an overview of preclinical and clinical trial data, chemistry, and multiple routes of synthesis, bioanalytical methods, and patents of the API: Vadadustat Methods: A review was conducted by compiling data from Science Direct, PubMed, Drug Bank, WIPO patent, Clinicaltrialgov, Wolters Kluwer, and many others to enhance understanding of the topic Results: The FDA approved Vadadustat on March 27, 2024, for treating anemia in adults with CKD on dialysis. Vadadustat effectively increased hemoglobin levels in both non-dialysis and dialysis- dependent CKD patients. It showed comparable efficacy to traditional erythropoiesisstimulating agents (ESAs) like darbepoetin alfa. Multiple clinical trials, including Phase 2 and Phase 3 studies, demonstrated Vadadustat's potential as an effective treatment for anemia in CKD patients.</p><p><strong>Discussion: </strong>Vadadustat, as an oral HIF-PH inhibitor, offers significant advantages in the treatment of anemia in CKD. Its oral route of administration improves patient compliance, and its efficacy is comparable to ESAs. Clinical and preclinical data support its safety and therapeutic potential, although long-term cardiovascular effects remain under observation.</p><p><strong>Conclusion: </strong>This review examines therapeutic, pharmacological, analytical, and regulatory aspects related to Vadadustat.</p>","PeriodicalId":11076,"journal":{"name":"Current topics in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144689468","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":"Carboxamide: A Privileged Pharmacophore for the Development of Anti-infectious and Anti-cancer Drugs.","authors":"Xiaopei Yang, Zirui Jiao, Kasemsiri Chandarajoti, Sai Lv, Xisong Ke, Wen Zhou","doi":"10.2174/0115680266363457250714113345","DOIUrl":"https://doi.org/10.2174/0115680266363457250714113345","url":null,"abstract":"<p><p>Carboxamide is a privileged scaffold that is often used in FDA-approved drugs. Unlike traditional amides, which exhibit properties similar to valence bonds, carboxamide has a more excellent binding mode and thus constructs rich pharmacological activities. According to the different working principles and N-terminus substitution of its specific structures, carboxamide can be further divided into N-unsubstituted carboxamide and N-substituted carboxamide. Both kinds of carboxamides have been widely studied and used in drug design and development. This review starts from the binding style and thus summarizes the excellent carboxamide structures, current research progress, and future challenges in the fields of anti-infection and anti-cancer.</p>","PeriodicalId":11076,"journal":{"name":"Current topics in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144689465","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":"Advancements and Scientific Partnerships in the Application of Polysaccharides in Oral Formulations: A Bibliometric Analysis and Review.","authors":"Jose Manuel Noguera Bazan, Layse Ribeiro de Sousa Carvalho, Lucas Dos Santos Silva, Arlindo Ribeiro da Silva Neto, Sergio Murilo da Silva Braga Martins, Luis Claudio Nascimento da Silva","doi":"10.2174/0115680266371170250710010725","DOIUrl":"https://doi.org/10.2174/0115680266371170250710010725","url":null,"abstract":"<p><strong>Introduction/objective: </strong>The limitations of conventional drug delivery methods, such as systemic side effects and poor absorption, highlight the need for safer and more effective alternatives. Polysaccharides, due to their biocompatible, biodegradable, and mucoadhesive properties, have shown promise in formulations for the oral cavity, particularly in localized delivery systems and tissue regeneration. This study aims to conduct a bibliometric analysis to characterize the scientific output on the use of polysaccharides in the oral cavity, identifying trends, international collaborations, and research gaps.</p><p><strong>Methods: </strong>A Web of Science search was conducted in January 2025 using keywords related to polysaccharides and mucosal adhesion. The analysis included original articles published in English between 2015 and 2024. Bibliometric data and study characteristics were extracted and analyzed, focusing on study types, formulation types, and international collaborations.</p><p><strong>Results: </strong>The analysis included 66 articles with 1144 citations. In vitro studies were predominant, while clinical trials were lacking. Chitosan and alginate emerged as the most commonly used polysaccharides, with gels and hydrogels being the most prevalent formulations. International collaborations involved 28 countries, with China, Brazil, and Italy standing out in terms of scientific production.</p><p><strong>Discussion: </strong>The results highlight important advancements in the use of polysaccharides for oral cavity formulations, particularly in gels and hydrogels. However, the predominance of in vitro studies and the lack of clinical trials suggest limitations for translating these findings into clinical practice. The strong performance of countries such as China, Brazil, Italy, Spain, and Norway underscores the relevance of international collaborations and the global potential of this topic.</p><p><strong>Conclusion: </strong>The increasing scientific output reflects the growing interest in the use of polysaccharides for oral health applications. Despite these advancements, critical gaps remain, such as the lack of clinical studies. Future research should prioritize translational studies, personalized therapies, and the sustainable development of biomaterials.</p>","PeriodicalId":11076,"journal":{"name":"Current topics in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144682145","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":"Unveiling Anti-Cancer Potential through ADMET Prediction, Molecular Docking, Molecular Dynamics, and In vitro Analysis: Approach to Establish Alpha-Terpineol as a Potential Drug Candidate against Glioma.","authors":"Sagar Rout, Katarina Bauerova, Bhabani Sankar Satapathy, Srikanth Gatadi, Vasavi Malkhed","doi":"10.2174/0115680266386465250702204827","DOIUrl":"https://doi.org/10.2174/0115680266386465250702204827","url":null,"abstract":"<p><strong>Introduction: </strong>Routine synthetic chemo-drugs for the treatment of glioma exhibit limited blood-brain barrier (BBB) permeation and unavoidable serious neuronal toxicity with substandard treatment outcomes, which necessitates the exploration of novel, efficacious yet healthy tissuefriendly entities having the desired physicochemical characteristics with effective anticancer potential.</p><p><strong>Method: </strong>ADMET analysis to investigate drug-likeness and toxicity profile of alpha-terpineol, followed by characterization of selected proteins. In silico studies, such as molecular docking and molecular simulation studies , were employed. Further, to validate the in silico results, an in vitro MTT assay and an in-vitro antioxidant study were carried out.</p><p><strong>Results: </strong>ADMET analysis showed promising results. Alpha-terpineol docked preferentially with selected glioma proliferation proteins, having a good docking score (>8). Reasonable antioxidant and cytotoxicity activity (IC50 18.3±1.1 μg/ml) was observed from DPPH and MTT assays .</p><p><strong>Discussion: </strong>The present study confirmed the potential anti-inflammatory, antioxidant, and anticancer effects of AT, which were further supported by in vitro study results. ADME analysis showed favourable drug-likeness of AT with desirable BBB permeation characteristics. AT was found to be potentially toxic to C6 glioma cells, whereas negligibly toxic to healthy neuronal cells.</p><p><strong>Conclusion: </strong>The outcomes of the study provide supportive evidence to proceed with further in vivo testing of AT in glioma models to establish it as a potent, efficacious anticancer drug.</p>","PeriodicalId":11076,"journal":{"name":"Current topics in medicinal chemistry","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144682146","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}