SARS-CoV-2: Potential Drug Targets and Its Virtual Screening

ABSTRACT

The well-established structure of SARS-CoV-2 proteins has opened the door for the drug development of the potent inhibitors. The interaction of spike proteins of the virus with human angiotensin converting enzyme (ACE-2) via receptor binding domain start the journey of the virus in the host cell. The entry of corona virus by endocytosis is followed by genomic replication, transcription and formation of the positive sense RNA. The assembling of genomic material with viral structure proteins, endoplasmic reticulum & golgi intermediate forms mature viron, which on exocytosis completes the SARS-CoV-2 life cycle. The entire cycle highlights the importance of different proteins involved in functioning and virulence of the virus. Targeting some of these proteins such as spike proteins, 3C like protease (3CL pro), papaine like protease (PL pro), helicase, RNA dependent RNA polymerase (RdRp) and N protein plays important role in the development of the antiviral drugs. Using computational approach the researchers are investigating important targets interaction with ligands (novel or existing) for the development of potent antiviral drugs. Number of existing FDA approved drug molecules are repurposed against 3CL pro, PL pro, RdRp and few of them, e.g. remdisivir, favipiravir and lvermectin, are currently used in clinical application against SARS-CoV-2. Numbers of small molecules libraries are also high through output screened for the identification of novel ligand molecule for new drug development. In the present chapter various approaches and strategies for the development of antiviral drugs using the computation tools has been highlighted for the main targets of SARS-CoV-2. © 2022, The Author(s), under exclusive license to Springer Nature Switzerland AG.