Antifungal and antimycobacterial activity of new N1-[1-aryl-2-(1H-imidazol-1-yl and 1H-1,2,4-triazol-1-yl)-ethylidene]-pyridine-2-carboxamidrazone derivatives:: a combined experimental and computational approach

N1-[1-Aryl-2-(1H-imidazol-1-yl and 1H-1,2,4-triazol-1-yl)-ethylidene]-pyridine-2-carbo xamidrazone derivatives were synthesized and tested for their in vitro antifungal and antimycobacterial activity. Some compounds showed a very good activity against the tested clinical isolates of Candida albicans 685 and Candida glabrata 523. The same compounds exhibited an interesting, even if moderate, activity against the tested strain of Mycobacterium tuberculosis H(37)Rv. Preliminary molecular modeling investigations yielded free energy of binding values in harmony with the corresponding experimental findings. They further revealed that an optimized balance of opposing electrostatic contributions must be realized to gain tight enzyme-inhibitor binding.