SavedAdd your journal

Journals / International Journal of Chemistry and Technology / 2023 / Cilt: 7 Sayı: 1

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

Mehmet BAĞLAN
Kenan GÖREN
Ümit YILDIKO
Pages
38–47
Publication Date
2023-06-30
DOI
—
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

It is possible that the molecule has inhibitory activity against MtPanK and PanK, paving the way for new anti-tuberculosis drugs’ the development.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
📊
Key Findings & Data:The DFT(B3PW91 and B3LYP) techniques' 6-311G(d,p) basis set was used to perform quantum chemical computations.
💡
Conclusion & Impact:It is possible that the molecule has inhibitory activity against MtPanK and PanK, paving the way for new anti-tuberculosis drugs’ the development.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:DFPA · DFT · MEP

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.

🔖

Cite This Article

BAĞLAN, M., GÖREN, K., YILDIKO, Ü. (2023). HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule. International Journal of Chemistry and Technology, Cilt: 7 Sayı: 1, 38–47. https://ajindex.com/articles/961344

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (11)

  1. Eun, H.-J.; Lee, J.; Kang, S.-J.; Lee, B.-J., The structural and functional investigation of the VapBC43 complex from Mycobacterium tuberculosis. Biochemical and Biophysical Research Communications 2022, 616, 19-25
  2. Fei, H.; Yinyin, X.; Hui, C.; Ni, W.; Xin, D.; Wei, C.; Tao, L.; Shitong, H.; Miaomiao, S.; Mingting, C.; Keshavjee, S.; Yanlin, Z.; Chin, D. P.; Jianjun, L., The impact of the COVID-19 epidemic on tuberculosis control in China. The Lancet Regional Health - Western Pacific 2020, 3, 100032
  3. Brennan, M. J.; Thole, J., Tuberculosis Vaccines: A Strategic Blueprint for the Next Decade. Tuberculosis 2012, 92, S6-S13
  4. Alame Emane, A. K.; Guo, X.; Takiff, H. E.; Liu, S., Highly transmitted M. tuberculosis strains are more likely to evolve MDR/XDR and cause outbreaks, but what makes them highly transmitted? Tuberculosis 2021, 129, 102092
  5. Ashenafi, S.; Muvva, J. R.; Mily, A.; Snäll, J.; Zewdie, M.; Chanyalew, M.; Rehn, A.; Rahman, S.; Aseffa, G.; Bekele, A.; Aderaye, G.; Lema, B.; Svensson, M.; Brighenti, S., Immunosuppressive Features of the Microenvironment in Lymph Nodes Granulomas from Tuberculosis and HIV–Co-Infected Patients. The American Journal of Pathology 2022, 192 (4), 653-670
  6. Swain, S. S.; Pati, S.; Hussain, T., Quinoline heterocyclic containing plant and marine candidates against drug-resistant Mycobacterium tuberculosis: A systematic drug-ability investigation. European Journal of Medicinal Chemistry 2022, 232, 114173
  7. Koirala, S.; Borisov, S.; Danila, E.; Mariandyshev, A.; Shrestha, B.; Lukhele, N.; Dalcolmo, M.; Shakya, S. R.; Miliauskas, S.; Kuksa, L.; Manga, S.; Aleksa, A.; Denholm, J. T.; Khadka, H. B.; Skrahina, A.; Diktanas, S.; Ferrarese, M., Outcome of treatment of MDR-TB or drug-resistant patients treated with bedaquiline and delamanid: Results from a large global cohort. Pulmonology 2021, 27 (5), 403-412
  8. Global tuberculosis report 2020. World Health Organization 2020
  9. Choi, P. J.; Lu, G.-L.; Sutherland, H. S.; Giddens, A. C.; Franzblau, S. G.; Cooper, C. B.; Denny, W. A.; Palmer, B. D., Synthetic studies towards isomeric pyrazolopyrimidines as potential ATP synthesis inhibitors of Mycobacterium tuberculosis. Structural correction of reported N-(6-(2-(dimethylamino)ethoxy)-5-fluoropyridin-3-yl)-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrazolo[1,5-α]pyrimidin-7-amine. Tetrahedron Letters 2022, 90, 153611
  10. Frisch MJ; Trucks GW; and SH; and GE. S, Gaussian 09. Revision E E.01
  11. Ahamed, J. I.; Narend