Babar Vasudeo, Sharma Sitansh, Shaikh Abdul Rajjak, Oliva Romina, Chawla Mohit, Cavallo Luigi
Physical Sciences and Engineering Division, Kaust Catalysis Center, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.
Department of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad, Haryana 121002, India.
ACS Omega. 2024 Nov 26;9(49):48173-48184. doi: 10.1021/acsomega.4c05356. eCollection 2024 Dec 10.
Detection of nucleobases is of great significance in DNA sequencing, which is one of the main goals of the Human Genome Project. The synthesis of Hachimoji DNA, an artificial genetic system with eight nucleotide bases, has induced a transformative shift in genetic research and biosensing. Here, we present a systematic investigation of the adsorption behavior and electronic transport properties of natural and modified DNA bases on a Janus molybdenum sulfur hydride (MoSH) monolayer using density functional theory (DFT) and nonequilibrium Green's function (NEGF) methods. Our results demonstrate that the S side of the MoSH monolayer is more effective as a sensing platform compared to the H side, which undergoes significant structural distortions due to chemisorption. The S side selectively distinguishes natural bases A and T from G and C, and modified bases S and Z from others. However, the negligible changes in current after base adsorption highlight the limitations of relying solely on current sensitivity for detection. Our findings provide valuable insights into the design of MoSH monolayer-based sensing platforms for selective DNA base detection, with potential applications in next-generation DNA sequencing technologies.
核碱基的检测在DNA测序中具有重要意义，而DNA测序是人类基因组计划的主要目标之一。八碱基人工遗传系统——八进制DNA（Hachimoji DNA）的合成，引发了基因研究和生物传感领域的变革性转变。在此，我们运用密度泛函理论（DFT）和非平衡格林函数（NEGF）方法，对天然和修饰的DNA碱基在Janus硫化钼氢（MoSH）单层上的吸附行为和电子输运性质进行了系统研究。我们的结果表明，与氢侧相比，MoSH单层的硫侧作为传感平台更有效，氢侧由于化学吸附会发生显著的结构畸变。硫侧能够选择性地区分天然碱基腺嘌呤（A）和胸腺嘧啶（T）与鸟嘌呤（G）和胞嘧啶（C），以及修饰碱基S和Z与其他碱基。然而，碱基吸附后电流变化可忽略不计，这凸显了仅依靠电流灵敏度进行检测的局限性。我们的研究结果为基于MoSH单层的选择性DNA碱基检测传感平台的设计提供了有价值的见解，在下一代DNA测序技术中具有潜在应用。
