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

نویسندگان

  • Ali Rahmouni Modelisation and Computational Methods Laboratory, Tahar Moulay University of Saida, B.P. 138, En-Nasr 20002, Saida, Algeria
  • Asmaa Mostefai Modelisation and Computational Methods Laboratory, Tahar Moulay University of Saida, B.P. 138, En-Nasr 20002, Saida, Algeria.
  • Fatima Yahia Cherif Chemistry department, University of Tlemcen, 22, Abi Ayed Abdelkrim street, suburb of Pasteur, B.P 119 13000, Tlemcen, Algérie 13000, Tlemcen, Algeria
  • Okkacha Bensaid Natural and Bioactive Substances Laboratory, University of Tlemcen, 22, Abi Ayed Abdelkrim street, suburb of Pasteur, B.P 119 13000, Tlemcen, Algérie 13000, Tlemcen, Algeria
چکیده مقاله:

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.

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عنوان ژورنال

دوره 6  شماره 2

صفحات  263- 285

تاریخ انتشار 2018-06-01

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