Author/Authors :
Yahia Cherif, F Modelisation and Computational Methods Laboratory -Tahar Moulay University of Saida, B. P. 138, En-Nasr 20002 - Saida, Algeria , Bensaid, O bNatural and Bioactive Substances Laboratory, University of Tlemcen, 22, Abi Ayed Abdelkrim Street - Suburb of Pasteur, B.P. 119 13000, Tlemcen - Algérie 13000 - Tlemcen, Algeria , Mostefai, A Modelisation and Computational Methods Laboratory -Tahar Moulay University of Saida, B. P. 138, En-Nasr 20002 - Saida, Algeria , Rahmouni, A Modelisation and Computational Methods Laboratory -Tahar Moulay University of Saida, B. P. 138, En-Nasr 20002 - Saida, Algeria
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 derivatives containing sulfur atoms present different bioactivities compared to those containing oxygen
atoms. On the basis of the results, substitution of an oxygen atom by a sulfur atom induces changes in some activation energies when the
conformers have similar structures. This substitution causes also changes in the molecular shape, electronic potentials, partial charges
distribution, HOMO and LUMO energies.
Keywords :
Conformational analysis , 1,4-Diformyl-piperazine , 1,4-Dithionyl-piperazine , Rotational barrier , Nitrogen inversion barrier , HOMO-LUMO gap
