Abstract
SARS-CoV-2 has been emerged in December 2019 in China, causing deadly (5% mortality) pandemic pneumonia, termed COVID-19. More than one host-cell receptor is reported to be recognized by the viral spike protein, among them is the cell-surface Heat Shock Protein A5 (HSPA5), also termed GRP78 or BiP. Upon viral infection, HSPA5 is upregulated, then translocating to the cell membrane where it is subjected to be recognized by the SARS-CoV-2 spike. In this study, some natural product compounds are tested against the HSPA5 substrate-binding domain β (SBDβ), which reported to be the recognition site for the SARS-CoV-2 spike. Molecular docking and molecular dynamics simulations are used to test some natural compounds binding to HSPA5 SBDβ. The results show high to a moderate binding affinity for the phytoestrogens (Diadiazin, Genistein, Formontein, and Biochanin A), chlorogenic acid, linolenic acid, palmitic acid, caffeic acid, caffeic acid phenethyl ester, hydroxytyrosol, cis-p-Coumaric acid, cinnamaldehyde, thymoquinone, and some physiological hormones such as estrogens, progesterone, testosterone, and cholesterol to the HSPA5 SBDβ. Based on its binding affinities, the phytoestrogens and estrogens are the best in binding HSPA5, hence may interfere with SARS-CoV-2 attachment to the stressed cells. These compounds can be successful as anti-COVID-19 agents for people with a high risk of cell stress like elders, cancer patients, and front-line medical staff.Communicated by Ramaswamy H. Sarma
Highlights
The Chinese National Health Commission reports a novel human coronavirus (SARS-CoV-2) in December 2019 1,2
The results show high to a moderate binding affinity for the phytoestrogens (Diadiazin, Genistein, Formontein, and Biochanin A), chlorogenic acid, linolenic acid, palmitic acid, caffeic acid, caffeic acid phenethyl ester, hydroxytyrosol, cis-p-Coumaric acid, cinnamaldehyde, and thymoquinone to the Heat Shock Protein A5 (HSPA5) substrate-binding domain β (SBDβ)
Based on its binding affinities, the natural compounds, and some hormones, may interfere with SARS-CoV-2 attachment to the stressed cells. These compounds can be successful as anti-COVID-19 agents for people with a high risk of cell stress like elders, cancer patients, and front-line medical staff
Summary
The Chinese National Health Commission reports a novel human coronavirus (SARS-CoV-2) in December 2019 1,2. Pneumonia associated with SARS-CoV-2, termed COVID-19, is suspected to be due to the first animal to human transmission in a seafood market in Wuhan city in November 2019 1,6,7. On 20 January 2020, Chinese authorities confirmed the human-to-human route for virus transmission 1,7. More than 103,000 reported deaths, from the 1.7 million confirmed infections worldwide, are mainly due to lung failure as a result of SARS-CoV-2 disease. The viral protein responsible for host-cell recognition is the spike protein ( ̴1300 amino acids), found in homotrimeric state over the virion particle and characterize coronaviruses. Different host cell receptors are recognized by different coronaviruses such as Heparan Sulfate Proteoglycans, Angiotensin-Converting Enzyme 2 (ACE2), Aminopeptidase N, Heat Shock Protein A5 (HSPA5), furin, and O-Acetylated Sialic Acid 8-12
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