Unraveling of inhibitory potential of phytochemicals against SARS-CoV-2 using in-silico approach

ABSTRACT

A new mutated coronavirus named Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) was detected first time in Wuhan, China, in 2019. The novel SARS-CoV-2 causes a respiratory disease in humans called COVID-19. Currently, the COVID-19 spread globally with over 127 million confirmed cases, of which 110 million recovered with 27 million deaths. Several broad-spectrum antivirals, remdesivir, lopinavir/ritonavir, and arbidol and antimalarial drug hydroxychloroquine, have been suggested to treat COVID-19. However, now COVID vaccines are available for SARS-CoV-2. Alternatively, researchers have been searching for novel anti-SARS-CoV-2 phytochemicals from plants, to be used as a framework for the development of new therapeutic agents for COVID-19. For this, researchers have been performing large-scale screening of anti-SARS-CoV-2 phytochemicals using in-silico approaches, against the SARS-CoV-2 targets such as spike glycoprotein (S), chymotrypsin-like cysteine protease (3CLpro), papain-like cysteine protease (PLpro), and RNA-dependent RNA polymerase (RdRp). In this chapter, we have discussed in-silico approaches and their contribution to the robust screening of phytochemicals with anti-SARS-CoV-2 potential. © 2022 Elsevier Inc. All rights reserved.