<p>The
outbreak of severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) has caused a pandemic which not only created a situation
of dealing with public health emergency but also triggered the
financial crisis of international concern.
The current situation demands rapid, convenient and reliable
diagnosis of the disease to downregulate its spread. Primary method
of diagnosis presently being used, such as nucleic acid testing
(RT-PCR), CT scans etc. involve time-consuming advanced machinery for
imaging/ RNA replication and highly skilled technicians which could
be only done in a laboratory set-up. A rapid, simple yet selective
naked eye detection methodology that does not require any advanced
instrumental techniques is highly desirable.
</p>
<p>In
this study, we report computational results which could form the
basis of a simple and rapid strategy for the detection of SARS-Cov-2
using peptide (screened from angiotensin-converting enzyme 2
(ACE2) receptor of host cell)
functionalized gold nanoparticles (GNPs). This is based on the
preferential binding of viral spike (S) protein to ACE2
receptor situated on the surface of the host cell membrane
by which the virus gains access to the host cell. The interaction of
peptide coated GNPs with spike protein has 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. The results presented
here demonstrate the potential of this peptide coated GNPs-based
system in the development of convenient sensors for the clinical
diagnosis.
</p>
<p>The
outbreak of severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) has caused a pandemic which not only created a situation
of dealing with public health emergency but also triggered the
financial crisis of international concern.
The current situation demands rapid, convenient and reliable
diagnosis of the disease to downregulate its spread. Primary method
of diagnosis presently being used, such as nucleic acid testing
(RT-PCR), CT scans etc. involve time-consuming advanced machinery for
imaging/ RNA replication and highly skilled technicians which could
be only done in a laboratory set-up. A rapid, simple yet selective
naked eye detection methodology that does not require any advanced
instrumental techniques is highly desirable.
</p>
<p>In
this study, we report computational results which could form the
basis of a simple and rapid strategy for the detection of SARS-Cov-2
using peptide (screened from angiotensin-converting enzyme 2
(ACE2) receptor of host cell)
functionalized gold nanoparticles (GNPs). This is based on the
preferential binding of viral spike (S) protein to ACE2
receptor situated on the surface of the host cell membrane
by which the virus gains access to the host cell. The interaction of
peptide coated GNPs with spike protein has 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. The results presented
here demonstrate the potential of this peptide coated GNPs-based
system in the development of convenient sensors for the clinical
diagnosis.
</p>
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.
Supplementary Information
The online version contains supplementary material available at 10.1007/s00894-022-05184-x.
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