Computational Drug Repurposing for the Development of Drugs Against Coronaviruses

Singh, E.; Khan, R. J.; Jha, R. K.; Amera, G. M.; Jain, M.; Singh, R. P.; Muthukumaran, J.; Singh, A. K.

Coronaviruses are single-stranded positive-sense RNA viruses possessing unique replication machinery, which consists of non-structural proteins (nsp1–16), structural proteins (S, E, M, N), and several accessory proteins. The non-structural proteins carry out activities critical for viral functions, and the structural proteins play a significant role in viral assembly and structure. The zoonotic nature of coronaviruses is responsible for the past epidemics and the current pandemic. The current global pandemic of COVID-19 caused by SARS-CoV-2 has caused infections worldwide and now crossed over a million fatalities. The high transmission rate of the virus has caused new cases emerging every day. While vaccines remain an ideal solution, it is also important to identify alternative potential small molecules and other inhibitors against molecular targets of SARS-CoV-2. The present chapter describes the current scenario of the world facing the COVID-19 pandemic and details the molecular machinery of the causative agent, i.e., SARS-CoV-2. It discusses the role of drug repurposing against SARS-CoV-2 and explains its methodology. It aims to provide an overview toward coronaviruses and the role and method of drug repurposing against crucial viral targets (here, 3CLpro as a case study) to create a report of current computational drug discovery approaches coherently.