| Abstrakt: |
In recent years, the strategies and methods of non-empirical quantitative structure-biological activity relationship (NEQSAR) have been established in this laboratory during research on the mechanism of carcinogenesis. In terms of NEQSAR research, this author discovered that a carcinogenic compound must produce two reactive centers during its metabolic course and the most favorable distance for carcinogenic potential between the two centers approaches 2.8–3.00 Å. This just matches the distance between complementary bases of DNA; therefore, the key step of the carcinogenesis of PAH is crosslinking between DNA complementary bases. At the same time the puzzling relationship between different compounds and their carcinogenicity can be explained as a structure-bifunctional chemical reactivity relationship. In order to explain the above phenomena, the author hypothesized in 1979 that a complementary frameshift mutation along the DNA double helix induced by the cross-linking between DNA complementary bases, would change the transcriptase gene into a reverse transcriptase gene by remote chance, the wrong DNA would integrate its reverse mechanism onto the surrounding molecules, then after a long incubation period the whole cell will become a cancer cell. Now, the above viewpoints of the author have been evidenced by international and domestic experiments. In the NEQSAR research, the author proposed two artificial intelligence methods, i.e. wholesale molecular orbital calculation (WMO), which can calculate automatically all the quantum chemical parameters of a whole compound class without data input; and quantitative analysing pattern recognition (QAPR), which can discover the objective rules of the biological phenomena without any bias. [ABSTRACT FROM AUTHOR] |
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