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

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