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。

IF 3.3 4区 医学 Q3 CHEMISTRY, MEDICINAL
Sagar Rout, Katarina Bauerova, Bhabani Sankar Satapathy, Srikanth Gatadi, Vasavi Malkhed
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引用次数: 0

摘要

常规合成化学药物治疗胶质瘤存在血脑屏障(BBB)渗透有限、不可避免的严重神经毒性和治疗效果不理想的问题,这就需要探索新的、有效的、健康的组织友好的实体,具有理想的物理化学特性和有效的抗癌潜力。方法:采用ADMET法对α -松油醇进行药物相似性和毒性分析,并对所选蛋白进行鉴定。在硅研究,如分子对接和分子模拟研究,被采用。此外,为了验证硅结果,进行了体外MTT测定和体外抗氧化研究。结果:ADMET分析结果令人满意。α -松油醇优先与选定的胶质瘤增殖蛋白对接,具有良好的对接评分(bbb80)。DPPH和MTT检测显示,AT具有较好的抗氧化和细胞毒活性(IC50为18.3±1.1 μg/ml)。讨论:本研究证实了AT潜在的抗炎、抗氧化和抗癌作用,并得到了体外实验结果的进一步支持。ADME分析显示AT具有良好的药物相似性和理想的血脑屏障渗透特性。发现AT对C6胶质瘤细胞有潜在毒性,而对健康神经元细胞的毒性可以忽略不计。结论:本研究结果为进一步在胶质瘤模型中进行AT的体内试验,以确定其作为一种有效的抗癌药物提供了支持性证据。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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.

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来源期刊
CiteScore
6.40
自引率
2.90%
发文量
186
审稿时长
3-8 weeks
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.
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