ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Quantum-chemical study of the relative stability of conformers of antitumor drug - 2-formylpyridine thiosemicarbazone

S. Miertuš, P. Filipovič, and P. Májek

Department of Analytical Chemistry, Slovak Technical University, CS-812 37 Bratislava

Abstract:  Various conformations of 2-f ormylpyridine thiosemicarbazone (2-FPT) have been studied by the PCILO and PPP semiempirical quantum chemical methods. Derivatives of these compounds exhibit carcinostatic activity. The most stable conformations of the free form of 2-FPT have been found. Using simple models the effect of solvent and effect of complexation of 2-FPT with Fe²⁺ on the conformations of 2-FPT have been evaluated.

Full paper in Portable Document Format: 373a311.pdf

Chemical Papers 37 (3) 311–319 (1983)