Computational Drug Discovery Against COVID-19

The global spread of Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2), which causes the disease COVID-19, has increased drastically since the first cases in Wuhan, People's Republic of China, at the end of 2019. There is no single drug that can be used specifically to treat COVID. The crucial stage in the drug development process is screening huge libraries of bioactive molecules against a biological target, usually a receptor or a protein. Virtual Screening (VS) has become a valuable tool in the drug development process as it allows for efficient in silico searches of millions of compounds, resulting in higher yields of possible therapeutic leads, and is cost-effective. The spread of the SARS-CoV-2 virus presents a major threat to world health and has resulted in a global crisis because of the high mortality rate and absence of clinically authorised treatments and vaccines for COVID-19. Finding effective drugs or repurposing available antiviral drugs is a critical need in the fight against COVID-19. VS can be classified as either Structural-Based Virtual Screening or Ligand-Based Virtual Screening. VS techniques have been widely applied in the field of antiviral drug design and have aided in the identification of new compounds as possible anti-viral drugs. Both LBVS and SBVS approaches have proved extremely helpful in identifying several prospective anti-viral drugs with nanomolar range. VS, in contrast to experimental approaches, is quick and costeffective on the one side but has low prediction accuracy on the other.

Keywords: Ligand-Based Virtual Screening, SARS-CoV-2, Structure-Based Virtual Screening.