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

Name	World Continuing Education Alliance
Activity Title	Molecular docking analysis of selected phytochemicals on two SARS-CoV-2 targets
Details	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. The docked compounds with best binding affinities were also filtered for drug likeness using the SwissADME and PROTOX platforms on the basis of physicochemical properties and toxicity, respectively.. The docking results revealed that scopadulcic acid and dammarenolic acid had the best binding affinity for the S glycoprotein and M. The study proposes that scopadulcic acid and dammarenolic acid be further evaluated n ...
Competence	Public Health
Start Date	<span class="not-set">(not set)</span>
End Date	<span class="not-set">(not set)</span>
Event Time	11:30 AM
Location	World Continuing Education Alliance eLearning System
Cost (UGX)	0
CPD Points	1