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石墨烯和氧化石墨烯作为乳腺癌潜在他莫昔芬药物递送载体的第一性原理研究

A First-Principles Study of Graphene and Graphene Oxide as Potential Tamoxifen Drug Delivery Vehicles for Breast Cancer.

作者信息

Wang Suri, Luo Xuan

机构信息

National Graphene Research and Development Center, Springfield, Virginia 22151, United States.

出版信息

ACS Omega. 2025 Feb 3;10(6):5593-5600. doi: 10.1021/acsomega.4c08517. eCollection 2025 Feb 18.

DOI:10.1021/acsomega.4c08517
PMID:39989753
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11840592/
Abstract

Targeted therapy with tamoxifen is an effective method to treat breast cancer. This method requires competent drug delivery vehicles to ensure successful therapeutic practices. The stable adsorption between the drug and delivery vehicle is one of the essential components. Using first-principles calculations, the adsorption behaviors of tamoxifen on reduced graphene and graphene oxide were studied based on density functional theory. The results indicated that tamoxifen was weakly adsorbed on pristine graphene, while it was relatively strongly adsorbed on reduced graphene oxides. Our results concluded that among the systems of reduced graphene oxide with an oxygen concentration of 0%, 3.125%, and 12.5%, graphene sheets with oxygen were potential candidates for tamoxifen delivery vehicles for breast cancer targeted therapy, and graphene oxide with an oxygen concentration of 12.5% was the most promising one compared to other carbon-based vehicles.

摘要

他莫昔芬靶向治疗是治疗乳腺癌的一种有效方法。该方法需要合适的药物递送载体以确保治疗实践的成功。药物与递送载体之间的稳定吸附是关键要素之一。基于密度泛函理论，采用第一性原理计算研究了他莫昔芬在还原石墨烯和氧化石墨烯上的吸附行为。结果表明，他莫昔芬在原始石墨烯上的吸附较弱，而在还原氧化石墨烯上的吸附相对较强。我们的结果表明，在氧浓度为0%、3.125%和12.5%的还原氧化石墨烯体系中，含氧的石墨烯片是用于乳腺癌靶向治疗的他莫昔芬递送载体的潜在候选者，与其他碳基载体相比，氧浓度为12.5%的氧化石墨烯是最有前景的一种。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5896/11840592/f61730414653/ao4c08517_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5896/11840592/5fdfb5ebbb32/ao4c08517_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5896/11840592/8a1fbf7ea813/ao4c08517_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5896/11840592/ed34ff991042/ao4c08517_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5896/11840592/bcc38c38e62e/ao4c08517_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5896/11840592/f61730414653/ao4c08517_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5896/11840592/5fdfb5ebbb32/ao4c08517_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5896/11840592/8a1fbf7ea813/ao4c08517_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5896/11840592/ed34ff991042/ao4c08517_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5896/11840592/bcc38c38e62e/ao4c08517_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5896/11840592/f61730414653/ao4c08517_0005.jpg

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