Comparative Computational Studies of 1,4-Diformyl-piperazine and 1,4-Dithionyl-Piperazine

Abstract

The molecular properties known to play an essential role in drug-receptor interaction of substructures models of bioactive molecules have been studied using chemical quantum calculations. 1,4-diformyl-piperazine and 1,4-dithionyl-piperazine have been used as models to probe conformational behaviors and some electronic properties of substructure of some tri-substituted piperazine showing dual anti-PAF and anti-HIV-1 activities. The containing sulfur atoms derivatives present different bioactivities than containing oxygen atoms ones. Our results show that the substitution of oxygen atom by sulfur atom induces changes of some activation energies when the conformers have similar structures. This substitution make also changes in the molecular shape, electronic potentials, partial charges distribution and HOMO and LUMO energies.