piperidines and thiosemicarbazide

The preliminary cytotoxic effect of 4-ethoxycarbonylmethyl-1-(piperidin-4-ylcarbonyl)-thiosemicarbazide hydrochloride (1)-a potent topoisomerase II inhibitor-was measured using a MTT assay. It was found that the compound decreased the number of viable cells in both estrogen receptor-positive MCF-7 and estrogen receptor-negative MDA-MB-231breast cancer cells, with IC(50) values of 146 ± 2 and 132 ± 2 μM, respectively. To clarify the molecular basis of the inhibitory action of 1, molecular docking studies were carried out. The results suggest that 1 targets the ATP binding pocket.

Topics: Adenosine Triphosphate; Breast Neoplasms; Cell Line, Tumor; Cell Survival; DNA Topoisomerases, Type II; Drug Screening Assays, Antitumor; Female; Humans; MCF-7 Cells; Molecular Docking Simulation; Piperidines; Semicarbazides; Topoisomerase II Inhibitors

In this study novel thiosemicarbazides bearing piperidine moiety were synthesized in order to investigate their possible antibacterial and antifungal activities. A structure-activity relationship (SAR) study including conformational analysis and some physicochemical descriptors was carried out to provide the guidance for further synthetic work. The significant molecular descriptors related to the compounds with antifungal activity were: electrostatic potential surface, the highest occupied molecular orbital energy, surface area, volume, and hydration energy.

Topics: Anti-Bacterial Agents; Antifungal Agents; Bacteria; Dose-Response Relationship, Drug; Fungi; Microbial Sensitivity Tests; Models, Molecular; Molecular Structure; Piperidines; Semicarbazides; Structure-Activity Relationship