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. 2021 Mar 1;17(4):942–956. doi: 10.7150/ijbs.57164

Table 1.

Docking details between the compound and the target proteins

Targets PDB code LiDock Score Groups of comp. Amino acid Bonds name
GPX4 6hkq 72.39 OH Glycine Unfavorable Donor-Donor
Benzene ring Lysine Pi-Alkyl
OH Lysine Unfavorable Donor-Donor
OH Arginase Conventional Hydrogen Bond
OH Alanine Conventional Hydrogen Bond
OH Glycine Carbon Hydrogen Bond
Benzene ring Isoleucine Carbon Hydrogen Bond
TP53 3zme 75.53 OH Cystine Conventional Hydrogen Bond
OH Glutamic Conventional Hydrogen Bond
OH Proline Pi-Donor Hydrogen Bond
Benzene ring Glutamic Pi-Anion
OH Threonine Conventional Hydrogen Bond
Benzene ring Threonine Carbon Hydrogen Bond
Carbonyl Threonine Vander waals
TRFC 6y76 68.03 Benzene ring Lysine Pi-Alkyl
OH Tyrosine conventional Hydrogen Bond
OH Lysine Unfavorable Donor-Donor
OH Serine Unfavorable Donor-Donor
OH Asparagine Unfavorable Donor-Donor
Carbonyl Asparagine Conventional Hydrogen Bond
AURKA 3p9j 66.87 OH Phenylalanine Unfavorable Donor-Donor
Benzene ring Aspartic Pi-Anion
OH Aspartic Conventional Hydrogen Bond
ATF4 1ci6 67.1 Benzene ring Lysine Pi-Alkyl
Benzene ring Alanine Pi-Alkyl
OH Glutamine Conventional Hydrogen Bond
OH Asparagine Conventional Hydrogen Bond
OH Glutamine Conventional Hydrogen Bond
NRF2 3zgc 69.2 OH Histidine Conventional Hydrogen Bond
OH Asparagine Unfavorable Donor-Donor
Benzene ring Asparagine Pi-Anion
O Asparagine Conventional Hydrogen Bond
O Asparagine Unfavorable Donor-Donor
SIGMAR1 6djz 86.4 Benzene ring Arginine Pi-Alkyl
Benzene ring Methionine Pi-Sulfur
Benzene ring Tryptophan Pi-Sulfur
OH Arginine Conventional Hydrogen Bond
OH Arginine Unfavorable Donor-Donor
CDKN2A 1dc2 N/A
PRNP 3hjx N/A