Abstract
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.
Keywords: Colorimetric detection; Covid-19 detection; Gold nanoparticle; Molecular dynamics simulation; Peptides; SARS-CoV-2.
【저자키워드】 SARS-CoV-2., Molecular dynamics simulation, colorimetric detection, COVID-19 detection, peptides, Gold nanoparticle, 【초록키워드】 SARS-CoV-2, ACE2, coronavirus, spike, peptide, molecular dynamics, in silico, severe acute respiratory syndrome Coronavirus, virus, angiotensin-converting enzyme 2, Spike protein, Molecular dynamics simulation, colorimetric detection, stability, Receptor-binding domain, outbreak, RBD, peptides, gold, receptor, methodology, SARS-CoV-2 antigen, molecular, Clinical diagnosis, binding, Gold nanoparticle, Angiotensin-converting enzyme, Interaction, angiotensin, host cell, acute respiratory syndrome, acute respiratory syndrome coronavirus, acute respiratory syndrome coronavirus 2, enzyme, spikes, host cell membrane, domain, selective, spike protein of SARS-CoV-2, resulting, investigated, screened, the spike protein, interact, 【제목키워드】 SARS-CoV-2,