Physical Sciences Research Area, Tata Research Development and Design Centre, TCS Research, Tata Consultancy Services, 54B, Hadapsar Industrial Estate, Pune, 411013, India.
J Mol Model. 2022 Jun 24;28(7):202. doi: 10.1007/s00894-022-05184-x.
The outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has necessitated the development of a rapid, simple yet selective naked-eye detection methodology that does not require any advanced instrumental techniques. In this study, we report our computational findings on the detection of SARS-CoV-2 using peptide- functionalized gold nanoparticles (GNPs). The peptide has been screened from angiotensin-converting enzyme 2 (ACE2) receptor situated on the surface of the host cell membrane which interacts with the spike protein of SARS-CoV-2, resulting entry of the virus into the host cell. As a result, the peptide-functionalized GNPs possess excellent affinity towards the spikes of SARS-CoV-2 and readily get aggregated once exposed to SARS-CoV-2 antigen or virus. The stability of the peptides on the surface of GNPs and their interaction with the spike protein of the virus have been investigated using coarse-grained molecular dynamic simulations. The potential of mean force calculation of spike protein confirmed strong binding between peptide and receptor-binding domain (RBD) of spike protein. Our in silico results demonstrate the potential of the peptide-functionalized GNPs in the development of simple and rapid colorimetric biosensors for clinical diagnosis.
严重急性呼吸综合征冠状病毒 2（SARS-CoV-2）的爆发促使人们开发出一种快速、简单但选择性强的肉眼检测方法，该方法无需任何先进的仪器技术。在本研究中，我们报告了使用肽功能化金纳米颗粒（GNPs）检测 SARS-CoV-2 的计算结果。该肽是从位于宿主细胞膜表面的血管紧张素转换酶 2（ACE2）受体中筛选出来的，它与 SARS-CoV-2 的刺突蛋白相互作用，导致病毒进入宿主细胞。因此，肽功能化的 GNPs 对 SARS-CoV-2 的刺突具有极好的亲和力，一旦暴露于 SARS-CoV-2 抗原或病毒，就会很容易聚集。使用粗粒度分子动力学模拟研究了 GNPs 表面上肽的稳定性及其与病毒刺突蛋白的相互作用。刺突蛋白的平均力势计算证实了肽与刺突蛋白的受体结合域（RBD）之间的强结合。我们的计算机模拟结果表明，肽功能化 GNPs 有可能用于开发用于临床诊断的简单快速比色生物传感器。
