Key result
In an in silico docking study, hydroxychloroquine exhibited a stronger potential inhibitory effect on the SARS-CoV-2 NTD-N-protein with a binding energy of -7.28 kcal/mol compared to chloroquine (-6.30 kcal/mol).
Why the study?
The therapeutic roles of chloroquine and hydroxychloroquine for coronavirus disease remain under debate globally, prompting investigation into their comparative efficacy binding to the SARS-CoV-2 nucleocapsid protein RNA binding domain.
Does hydroxychloroquine have better binding affinity to the SARS-CoV-2 NTD-N-protein compared to chloroquine in an in silico model?
Does hydroxychloroquine have better binding affinity to the SARS-CoV-2 NTD-N-protein compared to chloroquine in an in silico model?
In silico docking suggests hydroxychloroquine has a stronger binding affinity to the SARS-CoV-2 nucleocapsid protein than chloroquine, supporting its potential as a repurposed antiviral candidate.
May warrant further in silico and in vitro testing of hydroxychloroquine; leaves open any clinical antiviral role.
Recent outbreak of novel Coronavirus disease () pandemic around the world is associated with severe acute respiratory syndrome. The death toll associated with the pandemic is increasing day by day. SARS-CoV-2 is an enveloped virus and its N terminal domain (NTD) of Nucleocapsid protein (N protein) binds to the viral (+) sense RNA and results in virus ribonucleoprotien complex, essential for the virus replication. The N protein is composed of a serine-rich linker region sandwiched between NTD and C terminal (CTD). These terminals play a role in viral entry and its processing post entry. The NTD of SARS-CoV-2 N protein forms orthorhombic crystals and binds to the viral genome. Therefore, there is always a quest to target RNA binding domain of nucleocapsid phosphoprotein (NTD-N-protein which in turn may help in controlling diseases caused by SARS-CoV-2 in humans. The role of Chloroquine and Hydroxychloroquine as potential treatments for is still under debate globally because of some side effects associated with it. This study involves the In silico interactions of Chloroquine and Hydroxychloroquine with the NTD-N-protein of SARS-CoV-2. With the help of various computational methods, we have explored the potential role of both of these antiviral drugs for the treatment of patients by comparing the efficacy of both of the drugs to bind to NTD-N-protein. In our research Hydroxychloroquine exhibited potential inhibitory effects of NTD-N-protein with binding energy −7.28 kcal/mol than Chloroquine (−6.30 kcal/mol) at SARS-CoV-2 receptor recognition of susceptible cells. The outcomes of this research strongly appeal for in vivo trials of Hydroxychloroquine for the patients infected with . Furthermore, the recommended doses of Hydroxychloroquine may reduce the chances of catching to the healthcare workers and staff who are in contact with or delivering direct care to coronavirus patients as long as they have not been diagnosed with . We further hypothesize that the comparative NTD-N-protein -drug docking interactions may help to understand the comparative efficacy of other candidate repurposing drugs until discovery of a proper vaccine.Communicated by Ramaswamy H. Sarma
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Amin et al. (2020) studied SARS-CoV-2. Hydroxychloroquine vs. Chloroquine was evaluated on Binding energy to NTD-N-protein. In an in silico docking study, hydroxychloroquine exhibited a stronger potential inhibitory effect on the SARS-CoV-2 NTD-N-protein with a binding energy of -7.28 kcal/mol compared to chloroquine (-6.30 kcal/mol).
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