Inclusion Complexes of Sunscreen Agents with β-Cyclodextrin: Spectroscopic and Molecular Modeling Studies

Table 3

Binding, van der Waals, and electrostatic energies with selected components at the minimum binding energy (global) for Oxy, Cin, and Oct through two rims of 𝛽-CD.

Approach type	Global minimum position	𝐸(BindingEnergy); Kcal/mol	𝐸(vanderWaals); Kcal/mol	𝐸(Electrostatic); Kcal/mol
Oxy phenyl (C*) wide rim	0	−19.5725	−19.4914	−0.0812
Oxy phenyl (C*) narrow rim	1	−16.0894	−16.1879	0.0984
Oxy phenyl (C●) wide rim	2	−17.0286	−16.712106	−0.3164
Oxy phenyl (C●) narrow rim	1	−15.6841	−16.1880	0.5040
Cin phenyl (C*) wide rim	3	−13.9190	−13.6366	−0.2826
Cin phenyl (C*) narrow rim	1	−20.4268	−20.5780	0.1512
Cin hexyl (C●) wide rim	1	−23.9382	−23.5574	−0.3808
Cin hexyl (C●) narrow rim	1	−22.0728	−22.4545	0.3818
Oct phenyl (C*) wide rim	6	−22.5716	−23.0228	0.4511
Oct phenyl (C*) narrow rim	5	−29.1671	−28.4832	−0.6838
Oct phenyl (C●) wide rim	6	−23.0966	−23.4717	0.3751
Oct phenyl (C●) narrow rim	5	−25.2024	−24.6128	−0.5896
Oct hexyl (C◆) wide rim	2	−27.3691	−26.9794	−0.3898
Oct hexyl (C◆) narrow rim	3	−26.8211	−27.2557	0.4345