Table 3.

Contributing energies of the potential leads estimated from molecular Mechanics/Poisson-Boltzmann Surface Area (MM-PBSA) calculations. The energy values are stated in average with their standard deviations

Compound name	van der Waals energy (kJ/mol)	Electrostatic energy (kJ/mol)	Polar solvation energy (kJ/mol)	Nonpolar solvation energy (kJ/mol)	Binding free energy
Quercitrin	− 197.532 ± 20.459	− 107.316 ± 28.560	229.403 ± 40.315	− 19.562 ± 1.354	− 95.007 ± 22.816
Teucrol	− 182.988 ± 21.019	− 50.614 ± 22.080	128.654 ± 27.686	− 16.986 ± 1.193	− 121.935 ± 25.297
Malvinidin-3-arabinoside	− 158.093 ± 33.267	− 70.333 ± 36.322	113.350 ± 45.573	− 15.654 ± 1.857	− 130.731 ± 35.454
N-E-caffeoyl tyramine	− 188.480 ± 12.010	− 46.255 ± 15.189	92.678 ± 23.135	− 14.939 ± 1.065	− 156.996 ± 19.169
ZINC000085967772	− 244.543 ± 24.925	− 66.744 ± 16.519	158.873 ± 34.790	− 20.478 ± 1.494	− 172.892 ± 24.913
Pinobanksin_3-(E)-caffeate	− 220.695 ± 17.948	− 72.870 ± 25.096	122.875 ± 34.294	− 18.529 ± 1.343	− 189.219 ± 25.602
Abyssinone IV	− 172.210 ± 31.278	− 39.115 ± 16.107	74.818 ± 33.845	− 16.395 ± 2.274	− 152.902 ± 27.063