Plumbagin's molecular docking studies as a possible target for the SARS-CoV-2 spike receptor protein

Abstract

Around the end of 2019, reports of unusual cases of pneumonia with specific symptoms started to arrive in Wuhan, China. Within a few weeks, the atypical pneumonia spread throughout China, and a few months after that, it became a global pandemic. The etiological agent of that pandemic, which is officially known as COVID-19, is Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). In an attempt to find an efficient therapy to either fight the spread of COVID-19 or to cure infected people from its tissue damage, researchers around the world have been studying several plants, herbs, and natural products. Abundant studies have revealed that organic compounds can be very operative in averting virus-mediated infection. The purpose of this study was to accomplish molecular docking studies among plant-derived naphthoquinone (Plumbagin) and spike receptor (THR304) proteins of coronavirus. MGL virtual screening tool and Biovia Discovery Studio were utilized in the current molecular docking investigations. Outcomes of docking studies exposed that selected organic compounds have interacted with targeted spike receptor protein with binding energies in the range of -4.0 to -9.5 kcal, which means the binding energy of the target and ligand is -5.78. In summary, plumbagin seems to be a more effective primary protease inhibitor than the other chosen ligands for deactivating the SARS-Coronavirus.