Mir Showkat Hassan, Yadav Vivek Kumar, Singh Jayant Kumar
Department of Chemical Engineering, IIT Kanpur, Kanpur208016, India.
ACS Omega. 2019 Feb 20;4(2):3732-3738. doi: 10.1021/acsomega.8b03454. eCollection 2019 Feb 28.
Understanding the interaction between nanoscale materials and nucleobases is essential for their use in nanobiotechnology and nanomedicine. Our ab initio calculations indicate that the interaction of nucleobases [adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U)] with boron-carbon-nitride (BCN) is mainly governed by van der Waals interactions. The adsorption energies, ranging from -0.560 to -0.879 eV, decrease in the order of G > A > T > C > U, which can be attributed to π-π interactions and different side groups of the nucleobases. We found that anions (N and O atoms) of nucleobases prefer to stay on top of cation (B) of the substrate. The results also showed that BCN exhibits superior binding strength than graphene and boron-nitride-based materials. We also found that upon adsorption, the fundamental properties of BCN and nucleobases remains unaltered, which suggests that BCN is a promising template for self-assembly of nucleobases.
了解纳米级材料与核碱基之间的相互作用对于它们在纳米生物技术和纳米医学中的应用至关重要。我们的从头算计算表明，核碱基[腺嘌呤（A）、胞嘧啶（C）、鸟嘌呤（G）、胸腺嘧啶（T）和尿嘧啶（U）]与硼碳氮化物（BCN）之间的相互作用主要由范德华相互作用主导。吸附能在-0.560至-0.879 eV之间，按G > A > T > C > U的顺序降低，这可归因于π-π相互作用和核碱基的不同侧基。我们发现核碱基的阴离子（N和O原子）倾向于停留在底物阳离子（B）的顶部。结果还表明，BCN表现出比石墨烯和氮化硼基材料更高的结合强度。我们还发现，吸附后，BCN和核碱基的基本性质保持不变，这表明BCN是核碱基自组装的有前途的模板。
