Table 1 The free energy estimates and molecular docking interactions of investigated compounds towards Claudin-4
From: Novel glycosyl prodrug of RXP03 as MMP-11 prodrug: design, synthesis and virtual screening
Compound | Docking score (Kcal mol−1) | LE | Binding sites |
|---|---|---|---|
Apatinib | − 9.02382 | − 0.3008 | LEU70, PHE35, ASP68, GLU48, ALA72, LEU73, TYR67, SER69, ARG158, ARG81, ILE46 |
EGCG | − 9.3447 | − 0.2832 | TYR67, ARG81, ALA72, LEU73, PRO74, ASN53, GLN78, ARG158 |
RXP03_RRR | − 14.37098 | − 0.2874 | LEU70, ARG81, LYS65, ASP68, GLU48, PRO74, ALA72, LEU73, GLN78, TYR67, ASN53, ARG158 |
RXP03_RRR_gluc_Ac | − 16.31292 | − 0.2235 | ASP68, TYR67, ALA72, LYS65, PRO74, ARG158, LEU70, ARG81, VAL55, ASN53, LEU73, GLN63, ILE46, SER69 |
RXP03_RRS | − 14.78712 | − 0.2957 | ASN53, PHE35, ALA72, VAL55, PRO74, LEU77, TYR67, LEU73, GLU48, GLN63, GLN44, GLN78, ILE40, ARG81, ILE46, LYS65, UNL1 |
RXP03_RRS_gluc_Ac | − 17.38592 | − 0.2382 | ASN53, PHE35, SER69, ALA72, GLN63, TYR67, LYS65, VAL55, PRO74, LEU73, ARG158, ILE46, THR33 |
RXP03_RSR | − 13.51703 | − 0.2703 | ARG81, VAL55, LYS65, LEU70, LEU73, ALA72, GLN63, TYR67, ASN53, SER69, ASP68 |
RXP03_RSR_gluc_Ac | − 15.76554 | − 0.216 | ALA72, GLU48, ARG158, THR33, TYR67, LYS65, ASP68, PHE35, PRO74, ARG81, GLN78, LEU73, SER69, ILE40, GLN156, UNL1 |
RXP03_RSS | − 14.18748 | − 0.2837 | VAL41, ARG158, LYS65, ILE40, PHE35, GLU48, ILE46, ASN53, VAL55, ASP68, GLN156 |
RXP03_RSS_gluc_Ac | − 16.16767 | − 0.2215 | ASN53, LYS65, PHE35, TYR67, ILE46, ARG158, ILE40, GLN156, VAL55, ASP68, VAL41, THR33, UNL1 |
RXP03_SRR | − 15.17881 | − 0.3036 | VAL55, PHE35, GLN156, LYS65, THR33, ARG158, TYR67, GLU48, ASP68, ILE40, GLN63, ASN53, GLN44 |
RXP03_SRR_gluc_Ac | − 16.7489 | − 0.2294 | GLN78, ASN53, TYR67, PHE35, ILE46, ARG81, ILE40, ARG158, ASP68, PRO74, VAL55, LEU70, ALA72, LEU73, LYS65, UNL1 |
RXP03_SRS | − 14.94215 | − 0.2988 | ILE46, VAL55, ILE40, GLU48, PHE35, LYS65, ARG158, ASP68, TYR67, GLN156, ASN53 |
RXP03_SRS_gluc_Ac | − 15.01769 | − 0.2057 | ARG158, ASN53, TYR67, LYS65, GLN156, VAL55, ILE46, ASP68, THR33, ILE40, GLN44, PRO74, PHE35, LEU73 |
RXP03_SSR | − 13.97376 | − 0.2795 | PHE35, ILE46, PRO74, ALA72, ASP68, LYS65, ASN53, TYR67, GLN63 |
RXP03_SSR_gluc_Ac | − 15.34149 | − 0.2102 | ASN53, TYR67, LYS65, ALA72, ARG158, ILE40, GLN44, THR33, GLN63, PHE35, PRO74, SER69, ILE46 |
RXP03_SSS | − 14.38745 | − 0.2877 | ASN53, PHE35, ILE46, VAL55, PRO74, ARG158, GLU48, TYR67, THR33, GLN156, LYS65 |
RXP03_SSS_gluc_Ac | − 17.19927 | − 0.2356 | ASN53, ARG158, LYS65, TYR67, LEU73, GLN44, ILE40, ALA72, PHE35, GLN63, PRO74, THR33, ASP68, ILE46, GLN156 |