Theoretical approach for radiosensitizers. Correlation between calculated electroaffinity and sensitization factors of nitro-compounds.
The electron affinity of eight well-known nitroaromatic and nitroheterocyclic radiosensitizers is computed resorting to a quantum mechanical approach. Four of the compounds studied were nitroimidazoles; but p-nitroacetophenone and some 5-nitrofuran derivatives were also investigated for comparison. A good correlation between the theoretical electroaffinity values and the radiosensitization efficiencies is found in the case of the nitroimidazoles, in which the pi-electron system appears to be limited to the aromatic ring, except for small side groups. In the case of molecules where the pi-electron system spreads out on the side-chain the theoretical procedure seems to fail.
D000098:Acetophenones / Q000494:pharmacology; D009581:Nitrofurans / Q000494:pharmacology; D009583:Nitrofurazone / Q000494:pharmacology; D009593:Nitroimidazoles / Q000494:pharmacology; D011838:Radiation-Sensitizing Agents / Q000494:pharmacology*; D013329:Structure-Activity Relationship
D000098:Acetophenones; D009581:Nitrofurans; D009593:Nitroimidazoles; D011838:Radiation-Sensitizing Agents; C001972:4-nitroacetophenone; D009583:Nitrofurazone