Table 3.
Binding free energy calculations of representative compounds of O. tenuiflorum and saxagliptin complexed with DPP4 protein.
| Types of Binding Free Energies | DPP4-1S-α-Pinene Complex (kJ/mol) |
DPP4-β-Pinene Complex (kJ/mol) |
DPP4-Dehydro-p-Cymene (kJ/mol) |
DPP4-Saxagliptin Complex (kJ/mol) |
|---|---|---|---|---|
| Van der Waal energy | −51.461 ± 10.125 | −49.871 ± 9.012 | −52.918 ± 5.670 | −39.920 ± 24.183 |
| Electrostatic energy | −1.028 ± 9.716 | −0.389 ± 12.133 | −1.209 ± 6.999 | −0.214 ± 1.305 |
| Polar solvation energy | 32.514 ± 12.871 | 28.574 ± 20.445 | 21.841 ± 10.001 | 22.912 ± 35.181 |
| SASA energy | −3.898 ± 2.999 | −2.901 ± 2.101 | −4.996 ± 7.120 | −4.614 ± 3.652 |
| Binding energy | −34.807 ± 11.099 | −27.569 ± 13.122 | −33.124 ± 14.909 | −29.752 ± 48.193 |