Computational Eco, Bio, and Pharmaco-Toxicity 2016

Dear Colleagues,

In the last few decades, world scientific research has been focused on so-called green chemistry, which consists in efforts to reduce or eliminate the use or production of dangerous substances (with toxic potential) in synthesis, mainstream usage and application of chemical compounds through pre-industrial or computational design. As such, on all meridians, national and international organizations advanced laws for the validation of chemical compounds entering the environment, and economical and medicinal cycles: The first taxonomical groups emerged in United States from the Environmental Protection Agency (EPA, 1991), followed by the European agency, Umweltbundesamt (1997), and by Environment Canada (1999). However, at the level of the European Union, since the program of Strategy on Management of Substances (SOMS, 2001), the next step was made by the European Commission on 23 October, 2003, then by the directive EC no. 1907/2006 and, finally by setting the Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) norms according which, from 2009, any substance with carcinomic or mutagenic potential will step into the eco–bio–pharma life-cycle and economical market only with authorization from the European Chemical Agency (ECMA) in Helsinki.

In this context, fundamental research is at a turn, driven by the international and EU resolutions, through the directives of the Organization of Economical and Cooperation Development (OECD); for instance, the quantitative structure-activity relationship (QSAR) methodology is currently credited as the only and certain source of computational design for tested compounds with bio-, eco-, and pharmaco-logical impacts (OECD, 2004).

Overall, the present editorial endeavor provides an input for future enterprises of intense conceptual–computational and experimental research, aimed at profoundly studying the particular systems involved in the bio-, eco-, and pharmaco-logical actions, e.g., supra-molecules, enzymes/ligands structures and action, ionic liquids, antagonists, and inhibitors, to name a few. You are kindly invited to contribute to such a worthy future.

Dr.-Habil. PI Mihai V. Putz
Guest Editor

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