Абстрактный

Investigate the semi empirical PM6 and PM6-DH2 methods accuracy for the prediction of the -cyclodextrin / piroxicam inclusion complex’s stability

Samah Hadjar*, Djameleddine Khatmi

The inclusion complex piroxicam/ -cyclodextrin wasmodeled theoretically using semi empirical quantum method. In this study, we have applied the PM6, PM6-DH2 and PM3 methods in order to investigate the contribution of the H-bonding driving force in the inclusion complex’s stability. In fact, we have demonstrated that the PM6 and PM6-DH2 are more efficiency than PM3 concerning the complexation energy results: 25.3 kcal/mol, -74.81 kcal/mol and -8.55 kcal/mol for PM6, PM6-DH2 and PM3, respectively. Thus, the PM6-DH2 method could estimate easily the H-bond force between host and guest which improved the stability of the complex.