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Deprecated: Implicit conversion from float 278.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Bioinformation 2020 ; 16 (5): 411-417 Nephropedia Template TP
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Molecular docking analysis of Withaferin A from Withania somnifera with the Glucose regulated protein 78 (GRP78) receptor and the SARS-CoV-2 main protease #MMPMID32831523
Sudeep HV; Gouthamchandra K; Shyamprasad K
Bioinformation 2020[]; 16 (5): 411-417 PMID32831523show ga
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.