Table 3 The free energy estimates and molecular docking interactions of investigated compounds towards Claudin-19
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 | − 8.52968 | − 0.2843 | ASN156, PRO154, VAL44, ILE40, ILE41, ALA157, TYR35, ALA55, THR42 |
EGCG | − 7.53282 | − 0.2283 | LYS65, TYR67, LEU46, GLU48, SER53, ALA55, GLN63 |
RXP03_RRR | − 14.91152 | − 0.2982 | LYS65, LYS31, TYR159, LEU143, TYR67, LEU73, GLU48, TYR35, PRO154, ASP74, ILE40, SER53, LEU46 |
RXP03_RRR_gluc_Ac | − 14.99871 | − 0.2055 | ILE40, VAL44, PRO154, ALA157, LYS31, TYR159, TYR35, TYR67, LEU46, LEU73, ASN156, GLU48 |
RXP03_RRS | − 15.44513 | − 0.3089 | TYR159, TYR35, ILE77, LYS31, ASP74, TYR140, LEU143, GLU48, VAL44, ILE40, TYR67 |
RXP03_RRS_gluc_Ac | − 16.34391 | − 0.2239 | ALA55, GLU147, TYR67, LEU73, GLU48, SER53, VAL44, LEU46, TYR35, ASP68, LYS65, ILE40, TYR140 |
RXP03_RSR | − 14.38601 | − 0.2877 | LEU143, TYR35, VAL44, GLU147, PRO154, TYR140, LYS31, ILE40, HIS76, ILE77, ALA157, ASN156 |
RXP03_RSR_gluc_Ac | − 15.06307 | − 0.2063 | THR42, LYS31, PRO154, TYR159, ALA157, TYR35, ALA39, LEU46, ILE41, ASN156, VAL44, SER56, ILE40, ALA55, UNL1 |
RXP03_RSS | − 15.10211 | − 0.302 | TYR159, TYR67, PRO154, TYR140, SER152, ASN156, LYS31, ALA157, LEU143, GLU48, ILE40, GLU147, ILE77, TYR35 |
RXP03_RSS_gluc_Ac | − 15.61777 | − 0.2139 | ALA55, THR42, LYS65, TYR159, LYS31, ILE41, ILE40, ALA39, LEU46, TYR35, VAL44, CYS64, GLN63 |
RXP03_SRR | − 15.78049 | − 0.3156 | LEU143, VAL44, LYS31, TYR67, PRO154, TYR140, TYR35, SER53, GLU48 |
RXP03_SRR_gluc_Ac | − 15.52744 | − 0.2127 | ALA55, THR42, LYS65, GLN63, VAL44, LEU46, SER56, ILE40, TYR35, ILE41 |
RXP03_SRS | − 16.6303 | − 0.3326 | TYR159, TYR35, VAL44, ILE77, PRO154, TYR67, LYS31, GLU48, LEU143, ALA157, ASN156, TYR140 |
RXP03_SRS_gluc_Ac | − 15.25153 | − 0.2089 | ALA55, TYR35, THR42, VAL44, LYS65, THR59, SER56, LEU46, ILE40, CYS64, GLN63, ILE41 |
RXP03_SSR | − 15.8194 | − 0.3164 | TYR35, VAL44, LYS31, TYR159, GLU48, TYR67, LEU143, HIS76, LEU46, ILE40 |
RXP03_SSR_gluc_Ac | − 16.48499 | − 0.2258 | LYS31, VAL44, LYS65, TYR159, TYR35, SER53, LEU46, TYR67, ALA55, GLU147 |
RXP03_SSS | − 15.8087 | − 0.3162 | LYS65, LYS31, TYR35, GLU48, VAL44, TYR140, TYR67, LEU143, ILE40, ILE77, TYR159, SER53, UNL1 |
RXP03_SSS_gluc_Ac | − 16.33468 | − 0.2238 | ALA55, VAL44, TYR159, LYS65, CYS64, LEU46, TYR35, SER53, LYS31, ALA157, ILE40, ILE41, PRO154 |