Recent Perspectives on COVID-19 and Computer-Aided Virtual Screening of Natural Compounds for the Development of Therapeutic Agents Towards SARS-CoV-2

Gopal, D.; Skariyachan, S.

SARS-CoV-2 is the pathogen accountable for the recent COVID-19 outbreak that originated from China in December 2019. There are about a million confirmed cases of the infection, and thousands of deaths have been witnessed across 216 countries worldwide as of first week of July 2020. As no approved drugs are currently available for treating COVID-19, it is an alarming situation calling the need to develop alternative therapeutic agents. In order to address the aforementioned need, the underlying mechanism and structural information of SARS-CoV-2 at the molecular level should be understood. The computational biology approaches such as computer-aided virtual screening and molecular modelling provide a significant breakthrough in understanding the structural aspects of various molecular targets of coronavirus and identification novel lead molecules. Natural molecules are one of the probable alternatives as many of these compounds possess ideal drug likeliness and pharmacokinetic features and might probably be used as lead molecules against various targets of SARS-CoV-2. The current chapter provides an overview of different types of coronaviruses, SARS-CoV-2 and its genetic and structural information, the impact of COVID-19 on various sectors such as health and economy, conventional drugs currently used and their shortcomings, various anti-viral compounds present in nature, the importance of natural lead molecules, computational approaches for molecular modelling of the target proteins, major drug targets that are identified, and virtual screening of herbal-based molecules using molecular docking and molecular dynamic simulation studies. This chapter is thus focused on portraying the relevance of utilizing natural lead molecules by virtual screening and pharmacokinetics prediction for the development of effective lead molecules against SARS-CoV-2.