QSAR of Repurposed Anti-COVID-19 Chemotherapeutics Utilizing Theoretical Structural Descriptors

By the end of December 2019, the novel coronavirus (nCoV) caused COVID-19 to erupt from Wuhan, China. It was speeded by leaps and bounds and very shortly nCoV attacked more than 180 countries around the world. It killed millions of million people. The lives had been forcefully kept under the complete lockdown. The economy and lives of the country had been devastated and people were crying but there is no small molecule therapy developed to date except a few approved vaccines such as COVISHIELD, COVAXIN, CORONAVAC, etc. Natural medicines and a few synthetic small molecules such as remdesivir, favipiravir, ribavirin, penciclovir, nitazoxanide, nafamostat, chloroquine, hydroxychloroquine, umifenovir, daclatasvir, ivermectin, etc. were repurposed to combat COVID-19. The chemobioinformatic scientists tried to screen new molecules to combat the nCoV. The quantitative structure-activity relationship (QSAR) is a chemoinformatic tool for the ligand-based drug design and screening of bioactive molecules. In the present attempt computed descriptor-based QSAR models have been developed to capture the promising features that would focus on biochemical mechanisms for the designing of new therapeutics.