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. 2022 Jun 2;10:e13524. doi: 10.7717/peerj.13524

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.