Abstract
New series of Cu(II)-thiazole complexes were synthesized using variable p-substituted, N-aryl-2-oxo-2-(thiazol-2-ylamino)-acetohydrazonoyl cyanide. All new syntheses were elucidated by, analytical, spectral and conformational study. The binuclear feature (2 M:1L), was proposed for all complexes, through mono-negative tetra-dentate chelation mode in octahedral or square-planer geometry. The formulae of chosen compounds, were confirmed by, 1HNMR and mass spectral analysis. The ideal distribution for atomic-skeletons, was performed utilizing Gaussian09 software, to confirm the bonding mode. Also, substantial parameters were extracted from output-files (log &chk), beside others calculated based on frontier energy gaps. The superiority of Cu(II) complexes, was predicated from such conformational study. Also and by applying MOE module, the docking process was performed for most syntheses against selected pathogen proteins (1miu, 4k9g and 5jm5), which have been tested practically in application. The extracted docking-data, showed clear superiority and promising efficiency for Cu(II) complexes as anticancer drugs compared to free derivatives. Traditional screening was conducted over new complexes against three carcinoma cell lines (HCT-116, MCF-7 & HepG-2) as well as healthy cell line (HSF). IC50 values showed considerable toxicity of Cu(II)-4e complex versus HCT-116 cell line. The antitumor screening was conducted over cotton fabric after dyeing by complexes, to test the degree of success to be used as a special bandage for cancerous wounds. The most lighted observation was, the effect of released-pigmenting complex on colon cancer cell line, while the absence of any effect on healthy cell. Also, the released-pigment, controlled the pH of cancerous wound, which is significantly preferable.
•Synthesis and characterization for new Cu(II)-thaizole complexes.•Gaussian09 software, was used to optimize the structural forms.•MOE module, was used for docking process as a preliminary step before antitumor application The complexes were screened against three carcinoma cell lines as well as healthy cell line, After dyeing the cotton fabric, such fabric was tested as a special bandage for cancerous wounds.