Computation-guided design and synthesis of substituted-benzamide schiff-base derivatives

In this work, benzamide-Schiff base derivatives were prepared by a condensation process in an alcoholic medium. The aim of this study was to examine the physical and structural properties of these compounds and develop it in the field of cell biology want to introduce selective new anticancer agents against human topoisomerase IIβ. The structures of all compounds were characterized by various spectral techniques and the density functional theory (DFT) using B3LYP/6-311G + (d, p) basis set was used to optimize their molecular structures. NCI-RDG, electronic characteristics, reactivity (ELF, LOL, Mulliken, and NBO ASD studies), molecular structures, HOMO–LUMO energies, and molecular electrostatic potential (MEP) on the surface of the primary compounds were computed and reported. We also conducted an in silico ADME analysis and to investigate their binding interactions, the synthesized new analogues were docked into the human topoisomerase IIβ (PDB 3QX3) and found to have a minimum binding energy ranging from −5.22 kcal/mol to −7.94 kcal/mol. Compound SB4 showed very good binding score with the proteins than the reference compound (Vosaroxin), indicating a considerable potential for inhibition.