TABLE 3.

Molecular modeling of silibinin within the binding active site of SARS‐CoV‐2 S protein

Compound	Moiety	Interaction	Amino acid residue
Silibinin	OH	H‐bond	Asn‐907
	CH2OH	H‐bond	Lys‐1038
	OH	H‐bond	Ile‐909
	OH	H‐bond	Glu‐1092
	1,4‐dioxane	H‐bond	Tyr‐904
	CH	Aromatic H‐bond	Asn‐907
	Phenyl	Aromatic H‐bond	Gly‐904
	1,4‐dioxane	Aromatic H‐bond	Tyr‐904
	Phenyl	Hydrophobic bond	Gly‐908, Gly‐910, Asn‐907 and Glu‐1092, Asn‐907 and Tyr‐904
	Phenyl	Hydrophobic bond	Lys‐1038
	CH	Hydrophobic bond