TABLE 6.

Molecular modeling of silibinin within the binding active site of TMPRSS2 compared to the native ligand

Compound	Moiety	Interaction	Amino acid residue
Silibinin	OH	H‐bond	Glu‐218
	OH	H‐bond	Arg‐41
	OH	H‐bond	Thr‐62
	Phenyl	Pi‐cation bond	Arg‐41
	CH2OH	Pi‐cation bond	His‐57 and Gly‐197
	Phenyl ring	Hydrophobic bond	Cys‐219, Gln‐192 and Thr‐63
Native ligand	NH	H‐bond	Asp‐189
	NH2	H‐bond	Asp‐189
	NH2	H‐bond	Glu‐218
	CH	Aromatic H‐bond	Glu‐216 and Gly‐216
	Phenyl ring	Hydrophobic bond	Val‐213
	Phenyl ring	Hydrophobic bond	Ala‐190