Quantitative Structure Activity Relationship of 2, 5, 6–Trisubstituted imidazo (2, 1-b)-1, 3, 4–Thiadiazole as Anticancer Compounds

  Imidazoles being good Pharmacophore for anticancer series were exploited for their potential in the present study. Some new 2,5,6–trisubstituted imidazo (2,1-b)-1,3,4–thiadiazole possesing antineoplastic potential against 3 cell lines i.e. murine leukemia cells (L1210/0) and human T- lymphocyte cells (Molt4/C8 and CEM/0) were selected for studies. The IC50 values were taken along with the structures and a quantitative structure activity relationship was established for these novel 2,5,6-trisubstituted imidazo(2,1-b)-1,3,4-thiadiazole derivatives. The descriptors were calculated with the help of Chem 3D and Dragon software. Codessa and Vlife software were used to generate QSAR models. MLRA, PCR AND PLSR are the statistical tools employed for the study. The models developed had shown good statistical correlation with R2=0.99 and Q2=0.98. The QSAR models generated were also validated by using test compounds which have shown comparable results to the experimental values.