Elucidation on the Physicochemical Properties of Potential and Clinically Approved Antiviral Drugs: A Search for Effective Therapies against SARS-CoV-2 Infection
principal component analysis, Neuraminidase inhibitors, Protease inhibitors, Nucleoside analogues, reverse transcriptase inhibitors, COVID-19
COVID-19 has been confirmed in millions of individuals worldwide, rendering it a global medicalemergency. In the absence of vaccines and the unavailability of effective drugs for the SARS-CoV-2infection, vaccine development is being continuously explored and several antiviral compoundsand immunotherapies are currently being investigated. Given the high similarity in genetic identitybetween SARS-CoV and SARS-CoV-2, the present investigation identified the interaction between thephysicochemical properties and the antiviral activity of different potential and clinically approvedantiviral drugs against SARS-CoV using hierarchically weighted principal component analysis.Representative drugs from the classes of neuraminidase inhibitors, reverse transcriptase inhibitors,protease inhibitors, nucleoside analogues, and other compounds with potential antiviral activity wereexamined. The pharmacologic classification and the biological activity of the different antiviral drugswere described using indices, namely, rotatable bond count, molecular weight, heavy atom count, andmolecular complexity (92.32% contribution rate). The physicochemical properties and inhibitory actionagainst SARS-CoV-2 of lopinavir, chloroquine, ivermectin, and ciclesonide validated the adequacy ofthe current computational approach. The findings of the present study provide additional information,although further investigation is warranted to identify potential targets and establish exact mechanisms,in the emergent search and design of antiviral drug candidates and their subsequent synthesis aseffective therapies for COVID-19.
Journal of Pure and Applied Microbiology