Simulation results source for the identification of biological active compounds: synthesis, antimicrobial evaluation and SARs of three in one heterocyclic motifs

In this study we present the synthesis, characterization, and evaluation of biological potency of4(a–g),5(a–g), and7(a–g) by conducting structure –activity relationship (SAR) studies. Further conducting density functional theory (DFT) simulation studies for entitled compounds4(a–g),5(a–g), and7(a–g) allowed us to fully study the effect of the changes of electronic and molecular structures on their biological activity by demonstrating the role of frontier molecular orbitals, in particular LUMO. The electron withdrawing nitro group substituted compounds5d and7d have higher activity than all other active compounds. Thus, the results strongly suggest that the SARs are in good agreement with simulation studies.
Source: Medicinal Chemistry Research - Category: Chemistry Source Type: research