A comparative theoretical study on the biological activity, chemical reactivity, and coordination ability of dichloro-substituted (1,3-thiazol-2-yl)acetamides

We present a theoretical study on three dichloro-substituted (1,3-thiazol-2-yl)acetamides using the first principle density functional approach. Natural bonding orbital analysis is used to discuss the coordination ability of molecules and various global reactivity descriptors are calculated to compare their chemical reactivity. Biological activities of all three molecules are also evaluated. We find that the present molecules show potential coordination ability and their chemical reactivity varies with the position of substitution. We also notice that all three molecules show remarkable biological activities and the (3,4)-dichloro-substituted molecule is relatively more active. The study suggests further investigations on these molecules for their pharmacological importance.