Several structures of pi complexes of isocyanuric acid and of several thio derivatives with anions have been computed by using high level ab initio calculations. The nature of the complexes has been studied by means of the method of molecular interaction potential with polarization (MIPp) and Bader's theory of atoms-in-molecules. These molecules form favorable complexes with anions and can be used as binding units for building receptors for the molecular recognition of anions. In several cases, the anion-pi interaction has been demonstrated experimentally by means of X-ray crystallography.

Recent achievements in the synthesis of guanidine-containing molecules with diverse chemical, biochemical and pharmacological properties make them of great importance to the design and development of novel drugs acting at CNS, anti-inflammatory agents, inhibitors of Na(+)/H(+) exchanger, inhibitors of NO synthase, antithrombotic, antidiabetic and chemotherapeutic agents as well as guanidinium-based transporters and vectors.

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While guanidines are often thought of as strong organic bases and compounds hydrophilic in nature, over the last 4 years there has been an enormous increase in discovery of new promising lead structures with guanidine core, suitable for development of potential drugs acting at central nervous system, anti-inflammatory agents, anti-diabetic and chemotherapeutic agents as well as cosmetics.

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