SP-A binding to the SARS-CoV-2 spike protein using hybrid quantum and classical in silico modeling and molecular pruning by Quantum Approximate Optimization …

S Aramyan, K McGregor, S Sandeep… - Frontiers in …, 2022 - frontiersin.org
The pulmonary surfactant protein A (SP-A) is a constitutively expressed immune-protective
collagenous lectin (collectin) in the lung. It binds to the cell membrane of immune cells and …

Targeting SARS‐CoV‐2 spike protein/ACE2 protein‐protein interactions: a computational study

D Pirolli, B Righino, MC De Rosa - Molecular informatics, 2021 - Wiley Online Library
The spike glycoprotein (S) of the SARS‐CoV‐2 virus surface plays a key role in receptor
binding and virus entry. The S protein uses the angiotensin converting enzyme (ACE2) for …

Computational design of a potential therapeutic peptide against spike protein of SARS-CoV-2

A Alibakhshi, S Ahangarzadeh… - Journal of …, 2021 - World Scientific
SARS-CoV-2 entrance to the host cells is started by the interaction between receptor binding
domain (RBD) of the spike (S) protein on the virus with the angiotensin-converting enzyme 2 …

An In Silico Design of Peptides Targeting the S1/S2 Cleavage Site of the SARS-CoV-2 Spike Protein

C Ho, WFWM Nazarie, PC Lee - Viruses, 2023 - mdpi.com
SARS-CoV-2, responsible for the COVID-19 pandemic, invades host cells via its spike
protein, which includes critical binding regions, such as the receptor-binding domain (RBD) …

[HTML][HTML] A molecular docking study revealed that synthetic peptides induced conformational changes in the structure of SARS-CoV-2 spike glycoprotein, disrupting the …

PFN Souza, FES Lopes, JL Amaral, CDT Freitas… - International journal of …, 2020 - Elsevier
The global outbreak of COVID-19 (Coronavirus Disease 2019) caused by SARS-CoV-2
(Severe Acute Respiratory Syndrome caused by Coronavirus 2) began in December 2019 …

In-silico design of a potential inhibitor of SARS-CoV-2 S protein

G Jaiswal, V Kumar - PLoS One, 2020 - journals.plos.org
The SARS-CoV-2 virus has caused a pandemic and is public health emergency of
international concern. As of now, no registered therapies are available for treatment of …

Silico analysis of interaction between full-length SARS-CoV2 S protein with human Ace2 receptor: modelling, docking, MD simulation

L Rui, L Haonan, C Wanyi - Biophysical Chemistry, 2020 - Elsevier
Many key residues, which mediate the interaction between SARS-CoV2 spike glycoprotein
(S protein) and human ACE2 receptor, have been reviewed using the SARS-CoV2 S spike …

Exploring the binding mechanism and accessible angle of SARS-CoV-2 spike and ACE2 by molecular dynamics simulation and free energy calculation

C Peng, Z Zhu, Y Shi, X Wang, K Mu, Y Yang, X Zhang… - 2020 - chemrxiv.org
The SARS-CoV-2 has caused more than 2,000 deaths as of 20 February 2020 worldwide
but there is no approved effective drug. The SARS-CoV-2 spike (S) glycoprotein is a key …

Elucidating interactions between SARS-CoV-2 trimeric spike protein and ACE2 using homology modeling and molecular dynamics simulations

S Sakkiah, W Guo, B Pan, Z Ji, G Yavas… - Frontiers in …, 2021 - frontiersin.org
Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) causes coronavirus
disease 2019 (COVID-19). As of October 21, 2020, more than 41.4 million confirmed cases …

Computational mutagenesis at the SARS-CoV-2 spike protein/angiotensin-converting enzyme 2 binding interface: comparison with experimental evidence

E Laurini, D Marson, S Aulic, A Fermeglia, S Pricl - ACS nano, 2021 - ACS Publications
The coronavirus disease-2019 (COVID-19) pandemic, caused by the pathogen severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), started in China during late 2019 and …