Table 1 Binding energy values (docking score) and interactions analysis between the top five ligands with LdmtPRI1 model in PyRx along with the respective H-bonds and bond lengths.
Ligand | Binding energy (kcal/mol) | Key residues interaction | H-bonds | Bond length (Ã…) |
|---|---|---|---|---|
Varespladib | − 8 | ASN451 | ND2–O4 | 2.95 |
Benfotiamine | − 7.6 | ARG148 | NH2–O2 | 2.95 |
GLU155 | OE2–O4 | 3.26 | ||
LYS254 | NZ–O5 | 3.09 | ||
Rolipram | − 7.5 | LYS254 | NZ–O2 | 3.07 |
NZ–O3 | 3.16 | |||
Capecitabine | − 7.2 | ARG148 | NE–O5 | 3.06 |
LYS254 | NZ–O1 | 3.26 | ||
Febuxostat | − 7.1 | ARG148 | NH2–O3 | 3.14 |
NE–O2 | 2.80 | |||
GLU155 | OE3–O3 | 3.14 |
