HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule

Abstract

Using the Gaussian09 software package, N-(6-(2-(dimethylamino)ethoxy)-5-fluoropyridin-3-yl)-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrazolo[1,5 α]pyrimidine-7-amine(DFPA) the theoretically optimal molecular structure, vibration frequencies and related vibrational movements of the molecule were researched. The DFT(B3PW91 and B3LYP) techniques' 6-311G(d,p) basis set was used to perform quantum chemical computations. HOMO and LUMO analysis were performed for charge transfer in the molecule. NBO analysis was used to examine the stability of the molecule as a result of both charge delocalization and hyperconjugative interaction. DFT approach was used to perform MEP and expected infrared sensitivities and Raman activity are also presented. Geometric parameters of both calculated DFT methods are compatible. Binding affinity values and molecular coupling studies show that the title substance forms a stable complex with MtPanK and PanK. It is possible that the molecule has inhibitory activity against MtPanK and PanK, paving the way for new anti-tuberculosis drugs’ the development.