FT-IR, 1H and 13C NMR QSAR and molecular docking study on some (E)-2-(2-((aryl)(phenyl)methylene) hydrazinyl)benzo[d]thiazoles

About six (E)-2-(2-((aryl)(phenyl)methylene)hydrazinyl)benzo[d]thiazoles have been synthesized and characterized by literature data. The infra-red stretching frequencies (ν, cm-1) of NH, CN, C=C and the NMR chemical shifts (δ, ppm) of NH, C=N and ipso carbons were assigned. These spectroscopic data were correlated for studying the QSAR employing Hammett equation with various Hammett substituent constants, Swain-Lupton’s F and R parameters using single and multi-regression analysis. From the results of regression analysis, the QSAR will be predicted by means of effects of substituents on the spectroscopic data of the functional group frequencies. The molecular docking character was evaluated by Schrodinger program, probing analogue docking in Topoisomerase enzymes. The crystallographic enzyme ligand complex (PDB entry 3TTZ) was obtained from the RCSB Protein Data Bank.