Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method

Quantum chemical calculations of the equilibrium geometry, harmonic vibrational frequencies, Infrared intensities and Raman activity of 2-Amino-3-bromo-5-nitropyridine in the ground state were carried out by using density functional theory (DFT/B3LYP) method with 6-311 ++ G (d, p) basis set. The theoretical and experimental spectrograms for FT-IR, FT-Raman of the title compound haven been constructed. Docking into the active site of the protein 5FCT which belongs to the class of proteins exhibiting the property as a Dihydrofolate synthase inhibitor was studied.76