Computational Investigation of the Interaction of Anti-Influenza Drugs with CoVID-19 Protein
Open Access
- 1 January 2020
- journal article
- research article
- Published by Scientific Research Publishing, Inc. in Computational Molecular Bioscience
- Vol. 10 (02), 45-60
- https://doi.org/10.4236/cmb.2020.102003
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.Keywords
This publication has 20 references indexed in Scilit:
- Identification of a Noncanonically Transcribed Subgenomic mRNA of Infectious Bronchitis Virus and Other GammacoronavirusesJournal of Virology, 2013
- Recent Progress in Studies of Arterivirus- and Coronavirus-Host InteractionsViruses, 2012
- Pathogenic virus-specific T cells cause disease during treatment with the calcineurin inhibitor FK506: implications for transplantationThe Journal of Experimental Medicine, 2010
- Activation of the SARS coronavirus spike protein via sequential proteolytic cleavage at two distinct sitesProceedings of the National Academy of Sciences of the United States of America, 2009
- Envelope Protein Palmitoylations Are Crucial for Murine Coronavirus AssemblyJournal of Virology, 2008
- A Contemporary View of Coronavirus TranscriptionJournal of Virology, 2007
- Coronavirus Pathogenesis and the Emerging Pathogen Severe Acute Respiratory Syndrome CoronavirusMicrobiology and Molecular Biology Reviews, 2005
- A Bovine Parainfluenza Virus Type 3 Vaccine Is Safe and Immunogenic in Early InfancyThe Journal of Infectious Diseases, 2005
- Programmed ribosomal frameshifting in decoding the SARS-CoV genomeVirology, 2005
- The Coronavirus Spike Protein Is a Class I Virus Fusion Protein: Structural and Functional Characterization of the Fusion Core ComplexJournal of Virology, 2003