{"title":"通过ADMET预测、分子对接、分子动力学和体外分析揭示抗癌潜力:建立α -松油醇作为对抗胶质瘤的潜在候选药物的方法。","authors":"Sagar Rout, Katarina Bauerova, Bhabani Sankar Satapathy, Srikanth Gatadi, Vasavi Malkhed","doi":"10.2174/0115680266386465250702204827","DOIUrl":null,"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":3.3000,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"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\":null,\"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\":3.3000,\"publicationDate\":\"2025-07-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Current topics in medicinal chemistry\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.2174/0115680266386465250702204827\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MEDICINAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Current topics in medicinal chemistry","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.2174/0115680266386465250702204827","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
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.
Introduction: 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.
Method: 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.
Results: 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 .
Discussion: 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.
Conclusion: 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.
期刊介绍:
Current Topics in Medicinal Chemistry is a forum for the review of areas of keen and topical interest to medicinal chemists and others in the allied disciplines. Each issue is solely devoted to a specific topic, containing six to nine reviews, which provide the reader a comprehensive survey of that area. A Guest Editor who is an expert in the topic under review, will assemble each issue. The scope of Current Topics in Medicinal Chemistry will cover all areas of medicinal chemistry, including current developments in rational drug design, synthetic chemistry, bioorganic chemistry, high-throughput screening, combinatorial chemistry, compound diversity measurements, drug absorption, drug distribution, metabolism, new and emerging drug targets, natural products, pharmacogenomics, and structure-activity relationships. Medicinal chemistry is a rapidly maturing discipline. The study of how structure and function are related is absolutely essential to understanding the molecular basis of life. Current Topics in Medicinal Chemistry aims to contribute to the growth of scientific knowledge and insight, and facilitate the discovery and development of new therapeutic agents to treat debilitating human disorders. The journal is essential for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important advances.