Barbiturate derivatives were evaluated for their parameters of biological activity by applying linear regression and two multivariate methods (Cluster analysis and Principal component analysis). The lipophilicity of the studied barbiturates was determined on the modified carriers C18 in mixtures of water and four organic modifiers separately (methanol, n-propanol, acetone and tetrahydrofuran) by performing reversed phase thin layer chromatography and by applying relevant software packages. Chromatographic and computational lipophilicity of the examined barbiturates was correlated with the selected pharmacokinetic and toxicological predictors and good relationships were obtained. More concrete results were obtained by multivariate methods which showed that the polarity of the substituent has the greatest influence, and its electronic effects to a lesser extent on the tested parameters of the barbiturate derivatives. Results obtained by multivariate methods also suggest that the chromatographic retention constant, R_M⁰, shows a greater resemblance to the parameters of lipophilicity. The chromatographic parameter m, exhibits better agreement with the toxicity parameters.

Organic compounds, particularly those with nitrogen and sulphur heteroatoms, constitute over 99 % of clinically approved drugs. Among these, thiocarbohydrazones have been extensively studied, with a focus on symmetrical bis-substituted compounds. However, asymmetric and monosubstituted thiocarbohydrazones remain underexplored, despite their demonstrated high biological potential. This study presents an in-depth in vitro evaluation of the antioxidant, antimicrobial, and cytotoxic properties of eighteen previously synthesized and characterized monothiocarbohydrazones. The antioxidant potential was assessed using the DPPH assay, while the antimicrobial activity was determined against Gram-positive bacteria using a modified broth microdilution susceptibility method. The cytotoxic effect was evaluated on human hepatocellular carcinoma using the colorimetric MTT assay. The results reveal that the investigated monothiocarbohydrazones exhibit significant antioxidant and antimicrobial activities. Furthermore, their activity and cytotoxicity are influenced by the stereochemistry of the molecule and the nature and position of the substituents. These findings provide valuable insights for future in vivo examinations and underscore the potential of monothiocarbohydrazones in drug development.

Many of carbohydrazone derivatives have shown a wide range of biological activities. In previous studies, these compounds have proven to be excellent anti-cancer, antitumor, antibacterial, antimicrobial and antioxidant agents. Monocarbohydrazones, as one of the carbohydrazone derivatives, have been slightly explored. Due to that reason, in this study, eight newly synthesized monocarbohydrazones were subjected to examinations by the use of three antioxidant tests. To determine the effectiveness of monocarbohydrazone as potential radical scavengers, DPPH (2,2-Diphenyl-1-picrylhydrazyl), ABTS (2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid)) and FRAP (Ferric Reducing Antioxidant Power) assays were used. The obtained results could open the door for further studies of these compounds as biologically active substances.