Synthesis, DFT, Molecular Docking and Cytotoxic Studies of (2E)-2-{[4-(diethylamino)-2-hydroxyphenyl]methylidene}-N- ethylhydrazine-1-carbothioamide
(2E)-2-{[4-(diethylamino)-2-hydroxyphenyl] methylidene}-N-ethylhydrazine-1-carbothioamide was synthesized and spectral characterization confirmed the structure of this new proligand. Density Functional Theory studies compared the spectral parameters and molecular structure of the compound and predicted results are in good agreement with experimental values. The reactive zones of the compound were determined by MEP analysis. Frontier molecular orbitals (FMOs) and properties related to molecular interaction ability were predicted. Molecular docking with receptors of colon cancer (2hq6) and lung cancer (1x2j) suggests the bioactivity of the compound. Experimental evidence for the biological activity was got by checking the in vitro cytotoxicity of the compound against DLA tumor cells aspirated from the peritoneal cavity of tumor bearing mice. This indicates its antitumor potential and pharmaceutical importance.