Abstract
Coronavirus (CoVID-19) is a new outbreak of coronavirus disease which started in the Wuhan, China, the spread of this virus has now reached a global stage, urgent need is therefore needed to find new drug molecules which can either be used as a first aid intervention or slow down the multiplication rate of the virus within the system. In order to address this, this research looked into the existing antiviral drugs and screened them for their inhibitory properties towards the CoVID-19 protein. Recently, the crystal structure of the CoVID-19 (6LU7) protein has been established, this gives us the possible drug target site in CoVID-19. The binding affinity of the six compounds was screened using MOE (Molecular Operating Environment) software, four compounds (Zanamivir, Peramivir, Rimantidine, and Oseltamivir) out these six compounds have been approved by the Food Drug and Administration (FDA). The molecular docking calculation, Higher Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) calculation were used to hypothesise the bioactivity of the FDA approved drug against the CoVID-19 protein. The calculation showed that Pimodivir tops the list of the anti influenza drug which can be used as first aid treatment for patient. Apart from Pimodivir, Laninamivir Octanoate is also a very good drug which might be used to inhibit CoVID-19 protein. It was also discovered that based on binding property of Rimantadine, it might be suitable for Fragment Based Drug Design (FBDD) approach which might lead to the discovery of completely new drug entity. Stability of the new protein structure was studied using GROMACS molecular dynamic simulation software. The results showed that the stability of the protein structure was achieved over a range of time, this confirmed that 6LU7 crystal structure might be a suitable protein crystal structure suitable for the development of new drug towards the treatment of CoVID-19. Finally, based on the molecular docking result, Pimodivir and Laninamivir Octanoate might be useful in the treatment of infected patient.
Highlights
Coronavirus-2019 outbreak commonly referred to CoVID-19 is a type of coronaviruses
The results showed that the stability of the protein structure was achieved over a range of time, this confirmed that 6LU7 crystal structure might be a suitable protein crystal structure suitable for the development of new drug towards the treatment of CoVID-19
This paper briefly looked into the screening of six antiviral small molecules using molecular docking investigation, since this study was carried out on the already approved Food Drug and Administration (FDA) drugs and other drug molecules that have already been documented in the Drug bank, they might be administered to the patient if not already in used as a first aid drug towards the treatment of CoVID-19
Summary
Coronavirus-2019 outbreak commonly referred to CoVID-19 is a type of coronaviruses. J. et al [1] facts about the existence of coronaviruses were first established in 1931. Before the outbreak of Severe Acute Respiratory Syndrome (SARS-CoV) in November 2002 in China, the two known coronaviruses isolated from human being are human coronavirus-229E (HCoV-229E) and human coronavirus-OC43 (HCoV-OC43) [2], these two types of coronaviruses were isolated 1960. The current outbreak of coronavirus in Wuhan China has been found to be different from SARS, it has been named as CoVID-19. CoVID-19 like the other type of coronavirus has been found to affect the respiratory path, that is why it is most commonly spread through coughing, sneezing or touching any surface that has met the infected person
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