In silico investigation of critical binding pattern in SARS-CoV-2 spike protein with angiotensin-converting enzyme 2
نویسندگان
چکیده
Abstract Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is a newly-discovered coronavirus and responsible for the spread of disease 2019 (COVID-19). SARS-CoV-2 infected millions people in world immediately became pandemic March 2020. belongs to beta-coronavirus genus large family Coronaviridae. It now known that its surface spike glycoprotein binds angiotensin-converting enzyme-2 (ACE2), which expressed on lung epithelial cells, mediates fusion cellular viral membranes, facilitates entry genome host cell. Therefore, blocking virus-cell interaction could be potential target prevention infection. The binding ACE2 protein–protein interaction, so, analyzing structure underlying mechanism bind cell receptor would useful management treatment COVID-19. In this study, we performed comparative silico studies deeply understand structural functional details between cognate ACE2. According our results, affinity was higher than SARS-CoV. free energy decomposition glycoprotein-ACE2 complex, found critical points three areas are increased compared with These mutations occurred at receptor-binding domain play an essential role increasing For instance, Pro462Ala Leu472Phe resulted altered from ? 2 kcal mol ?1 SARS-COV 6 SARS-COV-2. results demonstrated some motif considered as hot-point designing drugs inhibit
منابع مشابه
Angiotensin-Converting Enzymes, the Key Components in the Pathogenesis of COVID-19 Infection and their Role in the Interaction of SARS-Cov-2 with Human Host Cells
Introduction: Over the past 20 years, seven coronaviruses have caused more or less severe respiratory diseases in humans. Among these, the most important ones are SARS-CoV and the coronavirus, a similar virus that has created a pandemic called Covid-19 since 2019, belonging to the b-category of beta-coronaviruses called Sarbecovirus. This virus is due to a kind of spike-like structure to the A...
متن کاملAngiotensin Converting Enzyme Gene Polymorphism in Iranian Patients with Type 2 Diabetes
Background: Angiotensin I converting enzyme (ACE) is a Zinc metalloproteinase, converts Ang-I to Ang- II, a pro-inflammatory agent which may contribute to pathophysiology of some diseases like type 2 diabetes. Objective: To investigate the relationship between ACE I/D polymorphism and type 2 diabetes in 261 Iranian casecontrol pairs. Methods: 170 patients (85 type 2 diabetics with nephropathy a...
متن کاملEvolutionary Analysis of Mammalian ACE2 and the Key Residues Involved in Binding to the Spike Protein Revealed Potential SARS-CoV-2 Hosts
Introduction: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spilled over to humans via wild mammals, entering the host cell using angiotensin-converting enzyme 2 (ACE2) as receptor through Spike (S) protein binding. While SARS-CoV-2 became fully adapted to humans and globally spread, some mammal species were infected back. The present study evaluated the potential risk of mammals...
متن کاملThe effect of progressive aerobic continuous training on angiotensin-1, angiotensin-2 and angiotensin-converting enzyme type 2 in patients with heart failure
Background: Chronic hypertension causes structural and functional changes in the heart, ultimately leading to heart failure (HF), which further increases mortality and morbidit. HF is a complex clinical syndrome caused by various structural or functional abnormalities of the heart that impair the filling capacity of the ventricles. The findings of various trials have shown the association betwe...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Scientific Reports
سال: 2021
ISSN: ['2045-2322']
DOI: https://doi.org/10.1038/s41598-021-86380-2