Vital theoretical and inter molecular docking study of (E)-3-[(2,6-dimethylphenyl)diazenyl]-7-methyl-1H-indazole

Abstract

The current literature presents a systematic theoretical and experimental comparison of (E)-3-[(2,6-dimethylphenyl)diazenyl-7-methyl-1H-indazole employing the DFT/B3LYP approach on the 6-311G(d, p)/6–311++G(d, p) basis sets. The predicted optimum values are in comparison with experimental one display good agreement. An excellent correlation has been obtained between recorded IR spectra and computed vibrational frequency of the title compound. Electronic properties have also been figured out at B3LYP/6–311++G (d, p) level of theory. The excited state analysis in the continuum matches its recorded ultraviolet spectra quite well at the same level of theory and basis set. To depict the chemical reactivity of the molecule, key parameters such as global and local reactivity descriptors are used. For authentication of hydrogen bonding within the atom a magnificent AIM's assessment has also been performed. A complete charge transfer depiction of title compound has been done using its full NBO study. The biological activity of title molecule is also discussed. The docking study on the basis of the full fitness score and binding affinity shows that of title molecule bind well with 2B7A protein confirming it as a good anticancer agent.