Molecular docking analysis of Withaferin A from Withania somnifera with the Glucose regulated protein 78 (GRP78) in comparison with the COVID-19 main protease
| Autor: | K Gouthamchandra, H V Sudeep, K Shyamprasad |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
0301 basic medicine
Protease biology Glucose-regulated protein medicine.medical_treatment Andrographolide 030106 microbiology Context (language use) General Medicine Withania somnifera biology.organism_classification 03 medical and health sciences chemistry.chemical_compound 030104 developmental biology chemistry Biochemistry Withaferin A Curcumin medicine biology.protein Receptor |
| Zdroj: | Bioinformation. 16:411-417 |
| ISSN: | 0973-2063 0973-8894 |
| DOI: | 10.6026/97320630016411 |
| 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 |
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