CHAPTER 1. In Silico Approaches for Drug Repurposing for SARS-CoV-2 Infection
Sudhir A. Kulkarni, Kundan B. Ingale · 2022
This chapter discusses drug repurposing efforts carried out globally for coronavirus disease 2019 (COVID-19) using in silico methods. The concept of drug repurposing, information required for in silico approaches and its importance in the light of the current pandemic is highlighted along with regulatory considerations. The chapter focuses on other potential targets for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) as well as human ones for developing therapeutics for COVID-19. It categorizes in silico methods according to structure-based, ligand-based and other approaches. The structure-based approaches are further categorized based on individual targets, for which a summary of some important research reports is provided. The studies targeting the main protease of SARS-CoV-2 outnumber the research on other viral proteins. Although it is known that modulating human targets involved in COVID-19 could be important and beneficial, not much emphasis has been given to computational research on these targets. The main purpose of the in silico research is to provide clues to experimentalists to select drugs for target-wise screening or propose mechanisms of action for selected drugs. The present review assesses the in silico predictions provided in each report based on available experimental data for inhibition of the specific target(s) or inhibition of SARS-CoV-2 cellular infection. Finally, a discussion is provided on the areas of improvement for in silico approaches.