TY - JOUR ID - 57577 TI - Comparative Computational Studies of 1,4-Diformyl-piperazine and 1,4-Dithionyl-Piperazine JO - Physical Chemistry Research JA - PCR LA - en SN - 2322-5521 AU - Yahia Cherif, Fatima AU - Bensaid, Okkacha AU - Mostefai, Asmaa AU - Rahmouni, Ali AD - Chemistry department, University of Tlemcen, 22, Abi Ayed Abdelkrim street, suburb of Pasteur, B.P 119 13000, Tlemcen, Algérie 13000, Tlemcen, Algeria AD - 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 AD - Modelisation and Computational Methods Laboratory, Tahar Moulay University of Saida, B.P. 138, En-Nasr 20002, Saida, Algeria. AD - Modelisation and Computational Methods Laboratory, Tahar Moulay University of Saida, B.P. 138, En-Nasr 20002, Saida, Algeria Y1 - 2018 PY - 2018 VL - 6 IS - 2 SP - 263 EP - 285 KW - Conformational analysis KW - 4-Diformyl-piperazine KW - 1 KW - 4-Dithionyl-piperazine KW - Rotational barrier KW - Nitrogen inversion barrier KW - HOMO-LUMO gap DO - 10.22036/pcr.2018.110195.1439 N2 - 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. UR - https://www.physchemres.org/article_57577.html L1 - https://www.physchemres.org/article_57577_b2add7ede8c4823a6302db1fe892cebf.pdf ER -