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) 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.

Keywords:

DFPA, DFT MEP, NBO, Molecular Doking,

Tam Metin

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Bibtex	@araştırma makalesi { ijct1135173, journal = {International Journal of Chemistry and Technology}, eissn = {2602-277X}, address = {Kils 7 Aralık Üniversitesi}, publisher = {İbrahim DEMİRTAŞ}, year = {2023}, volume = {7}, number = {1}, pages = {38 - 47}, doi = {10.32571/ijct.1135173}, title = {HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule}, key = {cite}, author = {Bağlan, Mehmet and Gören, Kenan and Yıldıko, Ümit} }
APA	Bağlan, M. , Gören, K. & Yıldıko, Ü. (2023). HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule . International Journal of Chemistry and Technology , 7 (1) , 38-47 . DOI: 10.32571/ijct.1135173
MLA	Bağlan, M. , Gören, K. , Yıldıko, Ü. "HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule" . International Journal of Chemistry and Technology 7 (2023 ): 38-47 <
Chicago	Bağlan, M. , Gören, K. , Yıldıko, Ü. "HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule". International Journal of Chemistry and Technology 7 (2023 ): 38-47
RIS	TY - JOUR T1 - HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule AU - MehmetBağlan, KenanGören, ÜmitYıldıko Y1 - 2023 PY - 2023 N1 - doi: 10.32571/ijct.1135173 DO - 10.32571/ijct.1135173 T2 - International Journal of Chemistry and Technology JF - Journal JO - JOR SP - 38 EP - 47 VL - 7 IS - 1 SN - -2602-277X M3 - doi: 10.32571/ijct.1135173 UR - Y2 - 2023 ER -
EndNote	%0 International Journal of Chemistry and Technology HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule %A Mehmet Bağlan , Kenan Gören , Ümit Yıldıko %T HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule %D 2023 %J International Journal of Chemistry and Technology %P -2602-277X %V 7 %N 1 %R doi: 10.32571/ijct.1135173 %U 10.32571/ijct.1135173
ISNAD	Bağlan, Mehmet , Gören, Kenan , Yıldıko, Ümit . "HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule". International Journal of Chemistry and Technology 7 / 1 (Haziran 2023): 38-47 .
AMA	Bağlan M. , Gören K. , Yıldıko Ü. HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule. Int. J. Chem. Technol.. 2023; 7(1): 38-47.
Vancouver	Bağlan M. , Gören K. , Yıldıko Ü. HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule. International Journal of Chemistry and Technology. 2023; 7(1): 38-47.
IEEE	M. Bağlan , K. Gören ve Ü. Yıldıko , "HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule", , c. 7, sayı. 1, ss. 38-47, Haz. 2023, doi:10.32571/ijct.1135173