A detailed computational study of the decomposition reaction mechanisms of cis -propylamine ( cis -PA), trans -propylamine ( trans -PA), and the cis-isomer of its protonated form ( cis -HPA) has been carried out. Fourteen major pathways with their kinetic and thermodynamic parameters are reported. All reported reactions have been located with a concerted transition state, leading to significant products that agree with previous theoretical and experimental studies. Among six decomposition pathways of trans -PA, the formation of propene and NH 3 is the significant one, kinetically and thermodynamically, with an activation energy barrier of 281 kJ mol –1 . The production of two carbenes is found via two different transition states, where the reactions are thermodynamically controlled and reversible. Furthermore, five decomposition pathways of cis -PA have been considered where the formation of ethene, methylimine, and H 2 is the most plausible one with an activation energy barrier of 334 kJ mol –1 . The results show that the formation of propene and NH 4 + from the decomposition of cis -HPA is the most favorable reaction with an activation barrier of 184 kJ mol –1 , that is, the lowest activation energy calculated for all decomposition pathways.

A series of N- {2-oxo-2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]}-(het)arenecarboxamides 4a -l, sulfonamide derivatives 8a -i as well as benzothiazole-containing N 1 -(2-oxoethyl)-N 1 -arylthioureas 9a -c have been synthesized. Compounds 4a -l and 9a were evaluated, in vitro, for their antiproliferative activity against a large panel of human tumor-derived cell lines. Compounds 4l and 9a were the most potent analogs in this series, showing remarkable effects on human splenic B-lymphoblastoid cells (WIL-2NS) and human acute B-lymphoblastic leukemia (CCRF-SB) cell lines (4l: CC 50 = 5.1 and 7.3 µ M, respectively), and compound 5 against CCRF-SB cell lines with CC 50 = 2.3 µ M. These compounds are leading candidates for further development. Compounds 6 -7a -i were screened as inhibitors against HIV-1 and HIV-2, and no activity has been witnessed.

Piperazine-tagged imidazole derivatives 3a (symmetrical di-substituted piperazine) and 5–11 were synthesized through the combination of 4-nitroimidazole derivatives with piperazine moiety. The structural characterization was done by different physical and spectral techniques like NMR (1H and 13C) and mass spectrometry. The constituency of compound 3a was confirmed by X-ray structural analyses. All compounds were assessed for their antiproliferative inhibition potency against five human cancer cell lines namely MCF-7, PC3, MDA-231, A549 and Fibro dental. Compound 5 was found to be the most potent anticancer agents against MCF-7 cell line with IC50 values of (1.0 ± 0 µm) and against PC3 with IC50 value of (9.00 ± 0.028 µm). The molecular docking of compound 5 had been studied, and the results revealed that the newly designed 4-nitroimidazole combined with piperazine moiety derivatives bond to the hydrophobic pocket and polar contacts with high affinity.

C18H21N5O2, monoclinic, P21/c (no. 4), a = 10.0914(6) Å, b = 11.8919(7) Å, c = 15.545(1) Å, β = 102.321(6)°, V = 1822.5(2) Å3, Z = 4, R gt (F) = 0.0503, wR ref (F 2) = 0.1419, T = 293(2) K.

No abstract