Modelling of Anti-HIV-1 Drugs: Acyclouridine Derivatives

摘要

Ant-HIV-1 activities for a series of acyclouridine derivatives were modelled uisng topological as well as electronic descriptors. The said activities of these compounds were found significantly correlated with hydrophobic constant p. However, use of topological indices (Wiener (W), and Szeged (Sz)) as well as frontier molecular orbital energies (E_H, E_L, E_T) have improved the correlation potential. Finally, introduction of indicator parameters gave excellent results.