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 cellular receptor Glucose regulated protein 78 (GRP78) with Withaferin A from Withania somnifera in the context of COVID-19 pandemic for further consideration. Here, we report 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. In order to gain additional insights, the interaction pattern of compounds with SARS-CoV-2 main protease (Mpro) was studied.
【저자키워드】 COVID-19, GRP78, MPro, Withaferin A, 【초록키워드】 COVID-19 pandemic, SARS-CoV-2 main protease, binding energy, Artemisinin, Protein, receptor, Critical, Interaction, Compound, molecular docking analysis, cellular receptor, feature, effective, regulated, interaction pattern, 【제목키워드】 docking, protease, Protein, receptor, Analysis, regulated, the SARS-CoV-2,