Anales de la Asociación Química Argentina
Print version ISSN 0365-0375
KOZMUTZA, C.; VARGA, I. and BUDAHAZY, I.. A model approach for food safety: The assessment of interactions by computing. An. Asoc. Quím. Argent. [online]. 2006, vol.94, n.1-3, pp. 169-177. ISSN 0365-0375.
Recently, there has been growing international interest regarding food safety. Unlike many physical elements, the impact of most chemical and biological hazards is complex and has not been fully characterized. Establishing a database of parameters associated with such molecular interactions would not only be beneficial for the scientific community, but may allow consumers to wisely choose certain food products. By examining the interaction between a simple phenol and the divalent magnesium ion, we propose a new approach to assess the interactions between biologically relevant compounds using widely accepted theoretical methods such as ab initio computations, while taking into consideration recent developments in the field. Certain theoretical cases were examined, while others were collected from scientific literature on phenols/phenolics. Experimental and theoretical methods should complement each other to provide a more complete picture of molecular interactions. A common database of interactions between common chemicals detectable in foodstuffs and human systems will enable consumers to make more informed decisions regarding their purchases.