Z.P.V.E, zero point vibrational energy
When these calculated values for CQ are compared with those reported for
other antiviral agents by using B3LYP/6-31G* calculations such as,
isothiazol (-37,51 kJ/mol) [43], niclosamide (-78,43 kJ/mol)
[46], thymidine (-116,16 kJ/mol) [42], cidofovir (-169,21
kJ/mol) and brincidofovir (-227,34 kJ/mol) [45], foscarnet (-219,64
kJ/mol) [44] and amantadine [47], a certain lineal dependence of
a ΔGc is observed with the total acceptor and donors H
bonds groups present in their structures, as detailed in Table
3 .
Table 3 . Corrected solvation energies by ZPVE energies
(ΔGC) and numbers of N-H and O-H groups and N and O
atoms present in S(-) and R(+) forms of chloroquine in aqueous solution
by using the B3LYP/6-311++G** method. To compared antiviral agents the
calculations were performed by using the hybrid B3LYP/6-31G* method.