A series of 1,2,4-triazole derivatives were synthesized and assigned as potential anti-tuberculosis substances. The molecular and crystal structures for the model compounds C1, C12, and C13 were determined using X-ray analysis. The X-ray investigation confirmed the synthesis pathway and the assumed molecular structures for analyzed 1,2,4-triazol-5-thione derivatives. The conformational preferences resulting from rotational degrees of freedom of the 1,2,4-triazole ring substituents were characterized. The lipophilicity (logP) and electronic parameters as the energy of frontier orbitals, dipole moments, NBO net charge distribution on the atoms, and electrostatic potential distribution for all structures were calculated at AM1 and DFT/B3LYP/6-311++G(d,p) level. The in vitro test was done against M. tuberculosis H₃₇Ra, M. phlei, M. smegmatis, and M. timereck. The obtained results clearly confirmed the antituberculosis potential of compound C4, which turned out to be the most active against Mycobacterium H₃₇Ra (MIC = 0.976 μg/mL), Mycobaterium pheli (MIC = 7.81 μg/mL) and Mycobacerium timereck (62.6 μg/mL). Satisfactory results were obtained with compounds C8, C11, C14 versus Myc. H₃₇Ra, Myc. pheli, Myc. timereck (MIC = 31.25−62.5 μg/mL). The molecular docking studies were carried out for all investigated compounds using the Mycobacterium tuberculosis cytochrome P450 CYP121 enzyme as molecular a target connected with antimycobacterial activity.

Three series of chiral liquid crystalline dimers were investigated, having a cholesteryl and a cyanobiphenylyl, butoxybiphenylyl or hexyloxybiphenylyl group connected to a variable alkyl spacer through ether linkages. Their properties were compared with those of the corresponding ester derivatives. The phase behaviour of compounds with ether and ester linkages is comparable, showing N* and SmA phases. The melting points of the compounds with ether linkages are in the same range as those of the ester compounds, but the liquid crystal transition temperatures are lower. The smectic layer spacings and smectic ordering properties are also similar. The cyanobiphenylyl compounds have an interdigitated SmA layer structure, which shows a small odd–even effect with spacer parity. The alkoxybiphenylyl compounds have a monolayer SmA phase for short spacers and an intercalated SmA phase for longer spacers. The selective reflection wavelengths of the chiral nematic phase of the ether compounds are lower than those of the corresponding ester compounds. The transition from N* to interdigitated or monolayer SmA is accompanied by a strong increase in the selective reflection wavelength, indicative of an intermediate TGB phase. This is absent for the transition from N* to intercalated SmA.

A series of thiosemicarbazone derivatives was prepared and their anti-tumor activity in vitro was tested. The X-ray investigation performed for compounds T2, T3 and T5 confirmed the synthesis pathway and assumed molecular structures of analyzed thiosemicarbazones. The conformational preferences of the thiosemicarbazone system were characterized using theoretical calculations by AM1 method. Selected compounds were converted into complexes of Cu (II) ions. The effect of complexing on anti-tumor activity has been investigated. The copper(II) complexes, with Schiff bases T1, T10, T12, T13, and T16 have been synthesized and characterized by chemical and elemental analysis, FTIR spectroscopy and TGA method. Thermal properties of coordination compounds were studied using TG-DTG techniques under dry air atmosphere. G361, A375, and SK-MEL-28 human melanoma cells and BJ human normal fibroblast cells were treated with tested compounds and their cytotoxicity was evaluated with MTT test. The compounds with the most promising anti-tumour activity were then selected and their cytotoxicity was verified with cell cycle analysis and apoptosis/necrosis detection. Additionally, DNA damages in the form of a basic sites presence and the expression of oxidative stress and DNA damage response genes were evaluated. The obtained results indicate that complexation of thiosemicarbazone derivatives with Cu (II) ions improves their antitumor activity against melanoma cells. The observed cytotoxic effect is associated with DNA damage and G2/M phase of cell cycle arrest as well as disorders of the antioxidant enzymes expression.

The synthesis and thermotropic properties of four homologous series of salicylaldimine-based dimer liquid crystals are reported. Two 4-(4-alkoxy-2-hydroxybenzylideneamino)benzoyloxy groups are connected to a central part consisting of a 1,3-phenylene, 1,5-pentylene, 2,2-dimethyl-1,5-pentylene or 3,3-dimethyl-1,5-pentylene unit. The terminal alkoxy chains have been varied from 4 to 16 carbon atoms in length. All the compounds exhibit liquid crystalline phases whose behaviour depends on the nature of the central part and the length of the alkoxy terminal chains. All compounds of the series with the central phenyl part exhibit enantiotropic B-phases, and the sequence B₆–B₁–B₂ on increasing terminal chain length was observed. Replacement of the phenyl group with a pentyl central group partly suppresses the formation of B-phases. The longer homologues of this series show the B₁ phase, while the shorter exhibit an intercalated SmC_c mesophase. The introduction of methyl substituents to the pentyl spacer causes the melting points to fall dramatically and the formation of B-phases is totally suppressed. The compounds with the long tails show intercalated SmA_c phases and those with short tails show intercalated SmC_c phases.