The fungal infections became one of the major reason of diseases in the entire world. The azole (imidazole) antifungal agents are the largest class of synthetic antimycotics. These drugs are used in the treatment of fungal infections. The azole antifungal agents selectively inhibit lanosterol demethylase (CYP51) in yeast and fungi. This enzyme converts lanosterol to ergosterol which is bioregulator of fungal cell integrity and fluidity. The activity of imidazole antifungals drugs depends on presence of heterocyclic aromatic five-membered ring. The heterocyclic, basic nitrogen from imidazole ring, forms a bond with the heme iron of active site of CYP51. The lack of ergosterol results in the block of fungal growth.

     The pharmacological activity of a particular drug depends on its bioavailability. Two factors: solubility and permeability are very important factors for active substance bioavailability. These two parameters are used as a basic criteria for the create the Biopharmaceutics Classification System (BCS).

     In our Laboratory we implemented the use of theoretically derived determinants as a tool for fast chemical substance classification within the BCS. The water solubility determination can be efficiently made based on free enthalpy of solvation (ΔG), while permeability can be described by hydrophobic properties in a first approximation. The hydrophobic properties can be established based on solvation energy in solvents with different polarity. Result of our investigations can also serve as description of other properties relevant to the BCS. The calculated parameters describe both solubility and tendency to cross biological membranes. The free enthalpy of solvation in water and organic solvents and the electrostatic potential surface around molecule in water are a promising tools for fast chemical substances classification within the Biopharmaceutics Classification System which is categorizing active compounds into four classes based on their aqueous solubility and intestinal permeability.

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