In Silico Investigation of Repurposing the Potential Antiviral Agents against the Covid-19

COVID-19 ,which is caused by SARS COV-2,has spread to around 190 countries across the world and resulted in 3 million mortalities, to control the current pandemic, there is an urgent need of the effective antivirals ,antivirals are required to treat patients and to gain control over this pandemic, as the discovery and development of novel anti-viral takes around 10-15 years to overcome this, repurposing strategy is applied in the current project, to identify the role of existing medicines, which could be repurposed against the covid-19, the current study aims to identify, explore and intervenes, the anti-viral ligands against the SARS COV-2 Main protease and Spike protein, which play a crucial role in the viral replication and infection respectively, upon identifying the critical residues in the active site for the above mentioned proteins with the help of galaxy dock, Molecular and covalent docking is performed with the industries leading “ Lead finder “ against the Main Protease, whereas molecular docking is performed against the spike protein and their mutated residues, to identify the potential ligands based on their virtual screening score, top 5 ligands were identified from the respective runs were proceeded to perform in-vitro studies ,the above identified ligands were validated with their ongoing clinical trial data, which provide the rationale that identified ligands were potential anti-viral drugs, these ligands upon further research were identified, to act on two target proteins mentioned above , by inhibiting the viral replication and infection simultaneously, moreover, I strongly recommend these set of ligands , could be a standard potential covid-19 combinational treatment options to fight against the current pandemic.

Author(s): Sai Manikanta Tadavarthi

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