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. 2020 Jul 28;124:103936. doi: 10.1016/j.compbiomed.2020.103936

Table 3.

The dock score of screened phytochemicals binding at the active site of the PLpro and their important interactions with various amino acid residues.

Phytochemicals B.E. (kcal/mole) Important interactions at active site and catalytic triad (CYS112, HIS273, ASP287)
Obacunone −8.3 Hydrogen bond: ARG285; Carbon Hydrogen bond: ASP287; Pi-Alkyl: HIS273, CYS271; Pi-Anion: ASP287, VDW: TRP107, THR266, GLY267, THR275, GLY272.
Glycyrrhizic acid −8.2 Hydrogen bond: ARG285, TYR297, THR266, Carbon hydrogen bond: LYS298, GLY299, PRO300; Pi-Alkyl: HIS273, CYS271, TRP107; VDW: GLU251, GLU264, MET294, THR292, ASN110.
Ursolic acid −7.2 Hydrogen bond: ARG285; Pi-Alkyl: HIS273, TRP107; VDW: THR275, ASP287, THR266, CYS271.
7-Deacetylgedunin −7.1 Hydrogen bond: THR292, ARG285; Pi-Alkyl: HIS273, Pi-Sigma: HIS290; VDW: LEU291, ASP287, TRP107, THR275, THR266.