Abstract
As novel potential drugs, the nitro benzylindene derivtives have found wide use in the pharmaceutical and biological domain. In order to forecast its key features, the title head molecule (2,3-Dimethyl-N-[2-(Nitro)benzylidene] aniline abbreviated as DNNBA) has been studied using the density functional theory (DFT) method at B3LYP with a basis set of 6-311G (d, p). After the potential energy scan (PES) has identified the minimal energy conformer, the structure is optimized. Potential energy distribution is been assigned for vibrations obtained from FT-IR and FT-Raman and compared with experimental data using the VEDA tool. The reactive environment of DNNBA is analyzed through the use of Fuki functions and electrostatic potential maps. A charge transferstudy reports on the transfer of electrons and holes within the DNNBA is reported by a charge transfer study. The orbital study investigates the electronic density and interactions within the DNNBA. The bonding type found in DNNBA is determined by topological investigations, which examines the concentration and localization of electron present in them. The DNNBA was docked against cancer target protein BRCA1 utilizing the Autodock and GROMACS-2022.5 suite software.
Published Version
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