Molecular docking analysis of Withaferin A from Withania somnifera with the Glucose regulated protein 78 (GRP78) receptor and the SARS-CoV-2 main protease

Autor:	Sudeep, HV, Gouthamchandra, K, Shyamprasad, K
Jazyk:	angličtina
Rok vydání:	2020
Předmět:	GRP78 Withaferin A COVID-19 Research-Article Mpro
Zdroj:	Bioinformation
ISSN:	0973-2063 0973-8894
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=pmid________::9811507c8920b0e658a3f5fe3c219ac1 http://europepmc.org/articles/PMC7434955 Zobrazit plný text záznamu