Table 7.

Structure and activity details of withanolide F and similar compounds

Name of the compounds	Structures	Binding energy	Key interactions	Assay details	Effective concentration	Reference
Withanolide F		Wild-type: − 10.8 kcal/mol Alpha: − 8.6 kcal/mol Beta: − 10.1 kcal/mol Gamma: − 10.2 kcal/mol Delta: − 9.4 kcal/mol Omicron: − 9.6 kcal/mol	Arg 403, Tyr 495, Gly 496, Phe 497, Gln 498, Thr 500, Asn 501, Gly 502, Tyr 505	–	–	Present study
Withanone		− 9.4 kcal/mol	Arg 403, Glu 484, Asn 501	In vitro binding assay showed that withanone inhibited the interaction between ACE2R and RBD, in a dose-dependent manner	IC50: 0.33 ng/mL	[62]
Peimine		Wild-type: − 10.6 kcal/mol Alpha: − 11.2 kcal/mol Beta: − 11.0 kcal/mol Gamma: − 11.1 kcal/mol Delta: − 11.4 kcal/mol Omicron: − 10.2 kcal/mol	Tyr 453, Ser 494, Gly 496	Peimine inhibited variants of SARS‐CoV‐2 infection in furin‐overexpressing cells. Time‐resolved FRET assay showed that Peimine blocks the binding between SARS‐CoV‐2 Spike S1 and human ACE2	IC50: 0.4 μM against wild-type, alpha, and beta variants	[64]
Artemisone		− 8.1 kcal/mol	Phe 338, Phe 342, Phe 347, Val 367, Leu 368, Ser 371, Ser 373	ELISA-based test involving immobilized ACE2-His-tag protein showed that artemisone inhibited the binding of RBD to ACE2R in a dose-dependent manner Bio-layer interferometry experiments presented a KD value of 0.36 μM for the interaction of artemisone with the RBD and ACE2 in vitro	IC50: 63.06 ± 9.63 μM	[65]