Molecular docking analysis of Withaferin A from Withania somnifera with the Glucose regulated protein 78 (GRP78) in comparison with the COVID-19 main protease

Abstract

Design and development of an effective compound to combat COVID-19 is clearly critical in the current circumstances. Therefore, it is of interest to document the molecular docking analysis data of the Glucose regulated protein 78 (GRP78) with Withaferin A from Withania somnifera in the context of COVID-19 infection for further consideration. Thus, we document the optimal interaction features of withaferin A, artemisinin, curcumin and andrographolide with the GRP78 receptor having low binding energies (-8.7, -7.89, -6.21 and -6.17 kcal/mol respectively) in this report. This data is compared using their interaction features with the main protease of COVID-19 to gain additional insight.