Prediction of selected properties of afl atoxin molecules by the QSAR method
Alexandra Štecová, Dagmar Štellerová *
Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia
E-mail: * dagmar.stellerova@stuba.sk
Abstract: Afl atoxins are naturally occurring compounds produced by fungi, mainly of Aspergillus species. All afl atoxins are proved to cause acute toxicity to human health, some even causing chronic diseases such as cancer. These molecules clearly proved that even natural molecules can be directly related to cancer and the formation of tumours. In general, afl atoxins can be characterised as organic compounds; B1, G1, B2, and G2 are produced directly by fungi and these four are subsequently metabolised in biological systems of microbes, animals or humans into other forms, such as M1, EB1, AFL etc. This manuscript provides a brief overview of 14 afl atoxins, their molecular structure and its possible relationship to afl atoxins biological activity. This information, in combination with additional calculations, offers the possibility to investigate the mentioned compounds and their properties using the QSAR approach.
Keywords: aflatoxins, biological activity, QSAR analysis, principal component analysis
Acta Chimica Slovaca, Vol. 17, No. 1, 2024, pp. 31—38, DOI: 10.2478/acs-2024-0004