Synthesis and structural elucidation for new pyrano thiazole complexes: Biological screening and effects on DNA through in-vitro and in-silico approaches

Abstract Novel bioactive complexes were prepared from Cu(II), Fe(III) and Pd(II) ions with pyrano thiazole derivative (PTP) [2-amino-6-oxo-3-(piperidinylamidino)-4-phenyl-6,7-dihydro-pyrano[2,3-d]-5,7-thiazol]. CHN, FT-IR, UV–Vis, 1H NMR, 13C NMR, molar conductance and TGA results have been used to determine the chemical formulae of new compounds. Accordingly, the octahedral geometry was proposed for the complexes except PTPPd complex (square-planer). The ligand acts as a neutral bidentate with all metal ions inside equi-molar ratio (1 L:1 M). Bioactivity of new compounds was observed through interaction with DNA, which studied by different methods. Also, antimicrobial, cytotoxicity and antioxidant activity, were examined and the complexes displayed significant antioxidant activity. Cytotoxicity against MCF-7, HCT-116 and HepG2 cell lines, introduced PTPPd complex as a hopeful anticancer agent. Moreover, important computational data were extracted from Gaussion09, Pharmit link and MOE docking software, to assess on some features. Structural optimization was performed to achieve essential physical properties and confirm binding mode. Whereas, pharmokinetic study exhibited the magnitude of allosteric binding between compounds and DNA protein as co-crystal PDB ( 2k4l ). Furthermore, MOE docking approach clearly explain all interaction features that happened with 2k4l protein, which agree with in-vitro results. Finally it is worthy to note that, these complexes may be promising therapeutic based on in-vitro or in-silico results.