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

Authors : Mehmet BAĞLAN, Kenan GÖREN, Ümit YILDIKO

Pages : 38-47

Doi:10.32571/ijct.1135173

View : 140 | Download : 98

Publication Date : 2023-06-30

Article Type : Research Paper

Abstract :Using the Gaussian09 software package, N-insert ignore into journalissuearticles values(6-insert ignore into journalissuearticles values(2-insert ignore into journalissuearticles values(dimethylamino);ethoxy);-5-fluoropyridin-3-yl);-2-insert ignore into journalissuearticles values(4-fluorophenyl);-5-insert ignore into journalissuearticles values(trifluoromethyl);pyrazolo[1,5 α]pyrimidine-7-amineinsert ignore into journalissuearticles values(DFPA); the theoretically optimal molecular structure, vibration frequencies and related vibrational movements of the molecule were researched. The DFTinsert ignore into journalissuearticles values(B3PW91 and B3LYP); techniques\` 6-311Ginsert ignore into journalissuearticles values(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.
Keywords : DFPA, DFT, MEP, NBO, Molecular Doking

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