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Faculty of Physical Chemistry, University of Belgrade , Belgrade , Serbia
Faculty of Physical Chemistry, University of Belgrade , Belgrade , Serbia
Department of Chemistry, College of Science, University of Ha’il Saudi Arabia
Faculty of Physical Chemistry, University of Belgrade , Belgrade , Serbia
The antimicrobial activity and cytotoxicity of semicarbazone-metal complexes was described in the literature. The interactions between transport proteins/DNA and newly synthesized Fe(III)-pyridoxal-S-methyl-isothiosemicarbazone (Fe-PLITSC) complex were examined by experimental and theoretical methods, as a way to access the possible distribution and cytotoxicity of complex. The backbone of research is based on spectrofluorimetric titration and molecular docking calculations in AutoDock 4.2. Experiments, conducted at 300 K, have indicated that the Fe-PLITSC complex binds to the human serum albumin (HSA), bovine serum albumin (BSA), and DNA, with binding energies of -33.0, -31.0 and -26.7 kJ mol-1 , respectively. Theoretical calculations gave similar energy values and revealed the most favorable binding sites. The Fe-PLITSC complex prefers binding near TRP213 in HSA and TRP134 in the BSA molecule, which corresponds well with the fluorescence quenching. Comparing calculated and experimentally obtained binding energies the most probable binding mode of the complex to B-DNA form is from the minor groove side. The intercalation or binding to Z-DNA form is also possible. FePLITSC complex is capable of interacting with DNA molecules and can be transported by serum albumins in the circulatory system throughout the body.
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