Theoretical Investigation of Inclusion Complexes of 3-Hydroxyflavone and Quercetin as Guests with Native and Modified β-Cyclodextrins as Hosts

The inclusion complexes of flavonols such as 3-Hydroxyflavone (3-HF), Quercetin (QRC) with β-Cyclodextrin (β-CD) and 2-Hydroxypropyl-β-Cyclodextrin (2HP-β-CD) have been analyzed by docking and natural bond orbital approach. The guest molecules, 3-HF and QRC with β-CD and 2-HP-β-CD has been organized by PM3 method. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are very important parameters for quantum chemistry. The important scale of stability is Δ (HOMO-LUMO) gap and chemicals with large Δ (HOMO-LUMO) values tend to have higher stability and small Δ (HOMO-LUMO) values tend to have lower stability. We have calculated the donor-acceptor interactions and their stabilization energies E(2) at B3LYP/6-31G method. The results indicated that these inclusion complexes are highly stable media.