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. 2020 Aug 7;82(1):86–96. doi: 10.1002/ddr.21730

TABLE 1.

Chemical structure of selected ligands used for MD study with human ACE2 and coronavirus spike protein

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HCQ (compound CID: 3652; MF: C18H26ClN3O; MW: 335.9 g/mol) Catechin (compound CID: 9064; MF: C15H14O6; MW: 290.27 g/mol) Catechin gallate (compound CID: 6419835; MF: C22H18O10; MW: 442.4 g/mol)
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Epicatechin 3‐O‐gallate (compound CID: 442678; MF: C37H30O17; MW: 746.6 g/mol) Epigallocatechin (compound CID: 72277; MF: C15H14O7; MW: 306.27 g/mol) Epigallocatechin 3‐gallate (compound CID: 65064; MF: C22H18O11; MW: 458.4 g/mol)
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Gallocatechin (compound CID: 65084; MF: C15H14O7; MW: 306.27 g/mol) Gallocatechin gallate (compound CID: 199472; MF: C22H18O11; MW: 458.4 g/mol) TFMG
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Chloroquine (compound CID: 2719, MF: C18H26ClN3, MW: 319.87 g/mol) TFDG (compound CID: 135403795; MF: C43H32O20; MW: 868.7 g/mol) Number of galloyl group favors greater ACE value, surface‐area (Table 2), more contacting amino acids (Figure 5)