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2021 ; 78
(4
): 1501-1522
Nephropedia Template TP
gab.com Text
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Protein structure analysis of the interactions between SARS-CoV-2 spike protein
and the human ACE2 receptor: from conformational changes to novel neutralizing
antibodies
#MMPMID32623480
Mercurio I
; Tragni V
; Busto F
; De Grassi A
; Pierri CL
Cell Mol Life Sci
2021[Feb]; 78
(4
): 1501-1522
PMID32623480
show ga
The recent severe acute respiratory syndrome, known as Coronavirus Disease 2019
(COVID-19) has spread so much rapidly and severely to induce World Health
Organization (WHO) to declare a state of emergency over the new coronavirus
SARS-CoV-2 pandemic. While several countries have chosen the almost complete
lock-down for slowing down SARS-CoV-2 spread, the scientific community is called
to respond to the devastating outbreak by identifying new tools for diagnosis and
treatment of the dangerous COVID-19. With this aim, we performed an in silico
comparative modeling analysis, which allows gaining new insights into the main
conformational changes occurring in the SARS-CoV-2 spike protein, at the level of
the receptor-binding domain (RBD), along interactions with human cells
angiotensin-converting enzyme 2 (ACE2) receptor, that favor human cell invasion.
Furthermore, our analysis provides (1) an ideal pipeline to identify already
characterized antibodies that might target SARS-CoV-2 spike RBD, aiming
to prevent interactions with the human ACE2, and (2) instructions for building
new possible neutralizing antibodies, according to chemical/physical space
restraints and complementary determining regions (CDR) mutagenesis of the
identified existing antibodies. The proposed antibodies show in silico high
affinity for SARS-CoV-2 spike RBD and can be used as reference antibodies also
for building new high-affinity antibodies against present and future
coronaviruses able to invade human cells through interactions of their spike
proteins with the human ACE2. More in general, our analysis provides indications
for the set-up of the right biological molecular context for investigating spike
RBD-ACE2 interactions for the development of new vaccines, diagnostic kits, and
other treatments based on the targeting of SARS-CoV-2 spike protein.