Imidazole and Quinoline-Based Promising Agent for Cancer Treatment; Synthesis, Characterization, and Computational Calculations

Abstract

In this study, a novel imidazole and quinoline-based azo compound (MITPDQ) was synthesized, starting from aniline derivative which was used as an intermediate to synthesize nilotinib, which was used in leukemia treatment, characterized, and its structure was elucidated with spectroscopic techniques such as NMR, FTIR, UV, FTIR, and MS. Theoretical calculations using DFT (B3LYP) method and 6-311G (d,p) basis set were done to obtain optimized geometry and spectral data of MITPDQ. Experimental results were compared with theoretical ones and it was observed that they were compatible with each other. Using the optimized geometry of MITPDQ, the molecular docking studies were also conducted with cancer-related proteins. From docking results, the highest docking score was found to be -11.0 kcal/mol between MITPDQ and 2XIR protein. Also, the ADMET properties of MITPDQ were calculated. From ADMET and docking studies, it was concluded that the MITPDQ has the potential to be a drug candidate after further investigations were done related with this field.