新型香豆素衍生物作为胰腺癌治疗潜在药物的硅学研究。

IF 1.7 4区 医学 Q3 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS
Svetlana Jeremić, Edina Avdović, Zana Dolićanin, Radiša Vojinović, Marko Antonijević, Zoran Marković
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引用次数: 0

摘要

胰腺导管腺癌(PDAC)是最致命的疾病之一。本文研究了两种合成的香豆素衍生物和两种假定的香豆素衍生物,以及它们用于 PDAC 靶向治疗的能力。通过对接和分子动力学分析,研究了这四种分子对负责 DNA 分子修复的 PARP、ATM 和 CHK1 蛋白的抑制活性。ADMET 分析用于确定受试化合物的药代动力学特性。应用的理论方法表明,所研究的香豆素类化合物的生物医学活性与已用于治疗 PDAC 的奥拉帕利的抑制活性和药代动力学特性相当。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
In silico study of novel coumarin derivatives as potential agents in the pancreatic cancer treatment.

Pancreatic ductal adenocarcinoma (PDAC) is one of the deadliest diseases. Here are investigated two synthesized and two hypothetical coumarin derivatives, and their capacity to be used in the PDAC targeted treatment. The inhibitory activity of these four molecules against PARP, ATM, and CHK1 proteins responsible for DNA molecule repair was examined by docking and molecular dynamic analysis. ADMET analysis was applied to determine the pharmacokinetic properties of the tested compounds. The applied theoretical approach showed that the biomedical activity of the investigated coumarins is comparable to the inhibitory activity and pharmacokinetic properties of Olaparib, already used in the PDAC treatment.

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来源期刊
CiteScore
4.10
自引率
6.20%
发文量
179
审稿时长
4-8 weeks
期刊介绍: The primary aims of Computer Methods in Biomechanics and Biomedical Engineering are to provide a means of communicating the advances being made in the areas of biomechanics and biomedical engineering and to stimulate interest in the continually emerging computer based technologies which are being applied in these multidisciplinary subjects. Computer Methods in Biomechanics and Biomedical Engineering will also provide a focus for the importance of integrating the disciplines of engineering with medical technology and clinical expertise. Such integration will have a major impact on health care in the future.
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