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. 2021 Mar 11;15:1111–1133. doi: 10.2147/DDDT.S292805

Table 4.

Names, Structure, Molecular Weight, and Binding Energies (AutoDock Vina Score) of Phytocompounds from W. somnifera Docked into ACE2-RBD Complex

Phytocompounds in W. somnifera Structure Molecular Weight (g/mol) Binding Energy in ACE-RBD Complex (kcal/mol)
Withanone graphic file with name DDDT_A_292805_O_ILF0001.jpg 470.6 −9.4
Withanolide A graphic file with name DDDT_A_292805_O_ILF0002.jpg 470.6 −9.6
Withanolide B graphic file with name DDDT_A_292805_O_ILF0003.jpg 454.6 −9.4
Withaferin A graphic file with name DDDT_A_292805_O_ILF0004.jpg 470.6 −9.1

Notes: The structures, molecular weights and binding energies (with the ACE2-RBD complex) of major phytocompounds present in W. somnifera are provided in the table above. The structures and molecular weights of these phytocompounds were mined from PubChem data sources (https://pubchem.ncbi.nlm.nih.gov/). The binding energies were obtained from molecular docking studies reported here.