Screening 2D Materials for Their Nanotoxicity toward Nucleic Acids and Proteins: An In Silico Outlook

IF 3.7 Q2 CHEMISTRY, PHYSICAL ACS Physical Chemistry Au Pub Date : 2023-11-21 DOI:10.1021/acsphyschemau.3c00053
Titas Kumar Mukhopadhyay, Anupam Ghosh and Ayan Datta*, 
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Abstract

Since the discovery of graphene, two-dimensional (2D) materials have been anticipated to demonstrate enormous potential in bionanomedicine. Unfortunately, the majority of 2D materials induce nanotoxicity via disruption of the structure of biomolecules. Consequently, there has been an urge to synthesize and identify biocompatible 2D materials. Before the cytotoxicity of 2D nanomaterials is experimentally tested, computational studies can rapidly screen them. Additionally, computational analyses can provide invaluable insights into molecular-level interactions. Recently, various “in silico” techniques have identified these interactions and helped to develop a comprehensive understanding of nanotoxicity of 2D materials. In this article, we discuss the key recent advances in the application of computational methods for the screening of 2D materials for their nanotoxicity toward two important categories of abundant biomolecules, namely, nucleic acids and proteins. We believe the present article would help to develop newer computational protocols for the identification of novel biocompatible materials, thereby paving the way for next-generation biomedical and therapeutic applications based on 2D materials.

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筛选二维材料对核酸和蛋白质的纳米毒性:一个硅展望
自从石墨烯被发现以来,二维(2D)材料一直被期望在生物医学中展示出巨大的潜力。不幸的是,大多数二维材料通过破坏生物分子的结构而引起纳米毒性。因此,迫切需要合成和鉴定具有生物相容性的二维材料。在实验测试二维纳米材料的细胞毒性之前,计算研究可以快速筛选它们。此外,计算分析可以为分子水平的相互作用提供宝贵的见解。最近,各种“硅”技术已经确定了这些相互作用,并有助于全面了解二维材料的纳米毒性。在本文中,我们讨论了应用计算方法筛选二维材料对两类重要的丰富生物分子(即核酸和蛋白质)的纳米毒性的最新进展。我们相信本文将有助于开发新的计算方案来识别新的生物相容性材料,从而为基于二维材料的下一代生物医学和治疗应用铺平道路。
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期刊介绍: ACS Physical Chemistry Au is an open access journal which publishes original fundamental and applied research on all aspects of physical chemistry. The journal publishes new and original experimental computational and theoretical research of interest to physical chemists biophysical chemists chemical physicists physicists material scientists and engineers. An essential criterion for acceptance is that the manuscript provides new physical insight or develops new tools and methods of general interest. Some major topical areas include:Molecules Clusters and Aerosols; Biophysics Biomaterials Liquids and Soft Matter; Energy Materials and Catalysis
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