Quantum modeling to determine the carcinogenic potential of aflatoxin B1 produced by Aspegillus sp and its metabolic derivate aflatoxin M1

Abstract

Aflatoxin B1 (AFB1) produced mainly by Aspergillus flavors, Aspergillus parasitic and Aspergillus nonius is a potent human and animal hepatocarcinogen. The main objective of this paper was to calculate the AFB1 and aflatoxin M1 (AFM1) Electron Transfer Coefficients (ETC), and the base pairs allowed for both DNA and RNA. We used the Hyperchem quantum simulator for Windows, specifically the PM3 semiempirical method (SE-PM3). The quantum modeling showed that AFB1 toxin (ETC = 40,533) has very high mutagenic potential, but its metabolic derivate AFM1 (ETC = 36.023), which is more soluble because its ETC is lower, has an even greater mutagenic capacity. This means that the human body when trying to eliminate the toxin (AFB1), metabolically transforms it to a substance with greater mutagenic potential (AFM1) and consequently highly carcinogenic. These analyzes confirm the findings found in laboratory experiments in which it is shown that AFB1 is one of the most carcinogenic substances, especially because being metabolized becomes an even more toxic substance for humans. These substances together (AFB1 and AFM1) cause severe mutations to both DNA and RNA. The base pair most likely to bind by AFM1 is C: G; instead the base pair to which AFB1 binds is A: T. Therefore, both have DNA as main target.