Toxicity in allelopathy: In silico approach

E. Lo Piparo, F. Fratev, P. Mazzatorta, M. Smiesko, E. Benfenati

Research output: Chapter in Book/Report/Conference proceedingChapter


The modern life style massively relies on chemistry. Diverse chemical compounds assist us in food and energy production, health care, etc In spite of their wide use, not everything is known about the properties of chemicals that surround us, especially about their side effects and hazards. Moreover, the poor knowledge about chemicals is much worse for natural compounds, such as allelopathic compounds, where regulators can not force chemical industries to produce experimental data as happens for synthetic chemicals, which will be introduced to the market. The toxic characterization of chemicals is done experimentally using testing animals, but, due to the cost and the time needed for testing, for most of chemicals introduced in our life there is insufficient information about toxicological properties. The costs of in vivo testing, i.e. tests involving living animals, is prohibitive and massively affects the final price of chemicals. In a recently published white paper (Commission of the European Communities, 2001), the European Commission estimated that "the testing of the approximately 30,000 existing substances would result in total costs of about € 2.1 billion, over the next 11 years until 2012." Besides economical constraints, ethical consideration and public pressure push to reduce tests on animals (Omen, 1995). Thus, more convenient and efficient methods to predict biological activity from structural information is demanded. Moreover, the use of validate methods is encouraged by the European Union and USA (Walker, 2003). In this framework, in silico approaches are challenging methods to cover many knowledge gaps. These approaches differ from laboratory experiment, in vivo and in vitro, because they do not involve the use of any biological system. They are based on the theoretical knowledge gained in different fields of the science and aided by the powerful computational capabilities of modern computers. In silico approach includes the design of biomaterials, and the understanding and prediction of physicochemical and biological properties such as solubility, biotransformation, receptor affinity and toxicity. Nowadays, using in silico approach together with the molecular biology it possible to accelerate the identification of biological processes and better understand the mode of action, and guide, focus and limit laboratory experimentation.

Original languageEnglish
Title of host publicationAllelopathy: A Physiological Process with Ecological Implications
PublisherSpringer Netherlands
Number of pages22
ISBN (Print)9781402042805, 1402042795, 9781402042799
Publication statusPublished - 2006

ASJC Scopus subject areas

  • Agricultural and Biological Sciences(all)
  • Medicine(all)


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