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1 Polish Journal of Chemistry

1 2009

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Theoretical Investigation of Molecular and Electronic Properties of 2,4'-Bithiazole Isomer in Bleomycin, an Antitumor Drug

Abedi A., Safari N., Bahrami H.

Polish Journal of Chemistry

2009

Vol. 83, nr 4

669-679

Bithiazole moiety of bleomycin, a DNA cutting agent has been investigated using ab initio method. B3LYP/6-31G* level has been shown to be suitable for optimizing structural properties of bithiazole compounds. Mother nature has chosen the 2,4'-bithiazole isomer, which has interesting bioactivity. Other isomers such as 2,2c-bithiazole and 4,4'-bithiazole, which have similar structures and reactivity in vitro chemistry, were studied and compared with 2,4'-bithiazole isomer to find out what is special about this isomer in order to illustrate its bioactivity. These studies have confirmed that 2,4'-bithiazole isomeris more stable, its electron affinity is higher and has special electrostatic charac eristics compared to other isomers. These properties of 2,4'-bithiazole can be related to the roles of this part of drug in DNA cleavage.