Table 2 The free energy estimates and molecular docking interactions of investigated compounds towards Claudin-15
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 | − 9.52239 | − 0.3174 | SER51, TRP63, ARG30, ILE75, LEU69, TYR74, ILE44 |
EGCG | − 7.68613 | − 0.2329 | ILE44, THR154, GLU46, ASP55, SER51, ALA53, TRP63, TYR156 |
RXP03_RRR | − 15.07626 | − 0.3015 | ARG30, PRO66, GLU46, TRP63, GLY153, LEU69, TYR151, SER51, TYR74 |
RXP03_RRR_gluc_Ac | − 14.8777 | − 0.2038 | SER51, ASN42, ILE44, TRP63, ASP55, TYR156, ALA53, THR154, THR41, CYS52, GLY153, GLU64, PRO66 |
RXP03_RRS | − 14.30466 | − 0.2861 | GLU64, ARG30, PHE65, PRO66, TYR151, SER51, TRP63, ILE44, GLY153, THR154, LEU69, ALA53, ILE75 |
RXP03_RRS_gluc_Ac | − 15.30323 | − 0.2096 | LEU69, ASN42, ILE44, TRP63, ALA53, THR154, SER51, PHE65, ASP55, ARG30, GLU64, GLY153 |
RXP03_RSR | − 15.81887 | − 0.3164 | GLU46, PHE65, THR154, ARG30, SER51, TYR74, LEU69, TYR151, TRP63, ILE75, TYR156, ALA53, ILE44 |
RXP03_RSR_gluc_Ac | − 17.51933 | − 0.24 | LEU69, ILE75, SER51, THR154, TRP63, PHE65, TYR151, ARG30, GLU64, GLY153, PRO66 |
RXP03_RSS | − 14.69353 | − 0.2939 | GLU46, GLY153, TYR74, PRO152, LEU69, SER51, TRP63, THR154, ARG30, ILE44, PHE65, TYR156, GLY73, ILE75, TYR151 |
RXP03_RSS_gluc_Ac | − 16.5613 | − 0.2269 | LEU69, ILE44, TRP63, PHE65, THR154, GLY153, TYR151, ARG30, SER51, GLU64, PRO152, PRO66 |
RXP03_SRR | − 15.34047 | − 0.3068 | TYR151, TYR156, LEU69, PHE65, ILE75, PRO66, SER51, TRP63, ARG30, ASP145, GLU46, PRO152, GLY153 |
RXP03_SRR_gluc_Ac | − 14.87264 | − 0.2037 | LEU69, ILE44, THR154, GLU64, TYR156, ALA53, PHE65, GLU46, TYR151, ARG30, PRO66, SER51, GLY73, PRO152, TRP63 |
RXP03_SRS | − 15.65649 | − 0.3131 | ARG30, GLY153, ASN141, ILE75, PRO66, THR154, GLU46, TYR74, PHE65, PRO152, TYR151, ASP145, SER51, TYR156 |
RXP03_SRS_gluc_Ac | − 16.91929 | − 0.2318 | LEU69, TYR74, ASP145, ASN42, ARG30, ALA53, TYR151, TRP63, TYR156, THR154, ILE75, SER51, ILE44, PHE65 |
RXP03_SSR | − 14.78361 | − 0.2957 | ARG30, ASN141, TYR74, ASP145, GLU46, SER51, PRO66, PHE65, TRP63, ARG144, LEU69, TYR151, ILE44, GLY153, TYR156, PRO152 |
RXP03_SSR_gluc_Ac | − 17.3547 | − 0.2377 | LEU69, TRP63, ARG30, GLU46, CYS52, SER51, TYR151, THR154, GLY73, PRO66, ILE75, PHE65 |
RXP03_SSS | − 15.85135 | − 0.317 | PHE45, SER32, TYR28, SER56, THR54, VAL31, THR43, ASN42, THR40, ILE44, PRO160 |
RXP03_SSS_gluc_Ac | − 13.96981 | − 0.1914 | LEU69, ARG30, TRP63, ASP55, TYR151, THR154, ALA53, PHE65, SER51, GLY153, TYR156, PRO66, ASN61, THR54 |