Table 3. Data of binding energy, RMSD calculations, number of hydrogen bonds, and contacting receptor residues of ligands using molecular docking.
Ligand | Binding energy (Kcal/mol) | RMSD (Å) | Hydrogen bonds | Contacting receptor residues |
---|---|---|---|---|
Ouabain | −9.6539 | 1.067 | 7 | Gln111, Glu116, Asp121, Asn122, Leu125, Ile315, Ala323, Phe783, Leu793, Thr797, Arg880, Asp886 |
Calotropin | −7.2007 | 1.053 | 3 | Gln111, Glu116, Asp121, Leu125, Gly319, Ala323, Phe783, Leu793, Thr797 |
Corotoxigenin 3-O-glucopyranoside | −9.2163 | 1.225 | 4 | Gln111, Glu116, Leu125, Glu312, Ala323, Leu793, Phe783, Thr797, Ile800 |
Note:
The values of RMSD are expressed in angstroms.