Molecular docking analysis of selected phytochemicals on two SARS-CoV-2 targets

About this activity

Since 2003, three coronaviruses have been associated with pneumonia, the first was severe acute respiratory syndrome coronavirus (SARS-CoV-1). The entry into the host cell by the coronaviruses is usually mediated by the spike (S) glycoprotein. Possibly, potent inhibitors of these two targets will be able to interfere with the SARS-CoV-2 replication process and thus serves as potential drugs for the management of the COVID-19. Hence, this work is aimed at identifying some potential lead compounds of plant origin that can serve as candidates for testing against the SARS-CoV-2 virus. Objectives Course Objective The coronavirus spike (S) glycoprotein and M protease are two key targets that have been identified for vaccines and drug development against COVID-19.. Virtual screening of some compounds of plant origin that have shown antiviral activities were carried out on the two targets, the M protease (PDB ID 6LU7) and S glycoprotein (PDB ID 6VSB), by docking with PyRx software. The binding affinities were compared with other compounds and drugs already identified as potential ligands for the M protease and S glycoprotein, as well as chloroquine and hydroxychloroquine.