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

Abstract

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 IC 50 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 R 2 =0.99 and Q 2 =0.98. The QSAR models generated were also validated by using test compounds which have shown comparable results to the experimental values.

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“…The biological activity of the chemical compounds has correlation with their physicochemical properties, which are known as molecular descriptors 24 . Recently QSAR models are developed for new drug designing in cancer therapy 25 and anti-HIV therapy 26 . We use the QSARINS software 27 for building a Multiple Linear Regression (MLR) model to recognize a potential flavonoid as Syk protein inhibitor.…”