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Journals / International Journal of Chemistry and Technology / 2017 / Cilt: 1 - Sayı: 1

4D-QSAR study of flavonoid derivatives with MCET method

Burçin TÜRKMENOĞLU
Hayriye YİLMAZ
Ekrem Mesut SU
Tuğba ALP TOKAT
Yahya GÜZEL
Pages
14–23
Publication Date
2017-10-19
DOI
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AI Summary & Key Takeaways

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

The developed model can help to understand the inhibitory mechanism.

📌 3 Key Takeaways

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Objective & Hypothesis:The Molecular Conformer Electron Topological (MCET) method was performed for the identification of the pharmacophore (Pha) group and predicting inhibitory activity of 42 flavonoid ligands on gamma-aminobutyric acid/benzodiazepine receptor complex (GABAA/BZR).
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Key Findings & Data:In this method, Electron Topological Matrix (ETM) was used to visualize 3D structural descriptors.
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Conclusion & Impact:The developed model can help to understand the inhibitory mechanism.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Flavonoid derivatives · GABAA · 4D-QSAR

Abstract

The Molecular Conformer Electron Topological (MCET) method was performed for the identification of the pharmacophore (Pha) group and predicting inhibitory activity of 42 flavonoid ligands on gamma-aminobutyric acid/benzodiazepine receptor complex (GABAA/BZR). In this method, Electron Topological Matrix (ETM) was used to visualize 3D structural descriptors. Multiple comparisons of ETM matrices for all flavonoid compounds allow us to define Pha-structure. Genetic algorithm (GA)- Partial Least-Squares (PLS) methods were performed to construct QSAR model and to select most important descriptors of the training set (32 compounds) and test set (10 compounds). The GA-PLS based model showed good results, q2 = 0.808 and r2test = 0.775 with high internal and external validation. The developed model can help to understand the inhibitory mechanism.

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Cite This Article

TÜRKMENOĞLU, B., YİLMAZ, H., SU, E. M., TOKAT, T. A., GÜZEL, Y. (2017). 4D-QSAR study of flavonoid derivatives with MCET method. International Journal of Chemistry and Technology, Cilt: 1 - Sayı: 1, 14–23. https://ajindex.com/articles/765724

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References (22)

  1. Martens, S.; Mithöfer A. Phytochem. 2005, 66, 2399-2407
  2. Harborne, J.B.; Williams C.A. Phytochem. 2000, 55, 481–504
  3. Treutter, D. Environ. Chem. Lett. 2006, 4: 147–157
  4. Medina, J.H.; Viola, H.; Wolfman, C.; Marder, M.; Wasowski, C.; Calvo, D. Paladini AC. Neurochem. Res. 1997, 22, 419-425
  5. Marder, M.; Viola, H.; Wasowski, C.; Wolfman, C.; Waterman, P.G.; Cassels, B.K.; Medina, J.H.; Paladini, A.C. Biochem. Biophy. Res. Commun. 1996, 223, 384-389
  6. Marder, M.; Zinczuk, J.; Colombo, M.I.; Wasowski, C.; Viola, H.; Wolfman, C.; Medina, J.H.; Ruveda, E.A.; Paladini, A.C. Bioorg. Med. Chem. Lett. 1997, 7, 2003-2008
  7. Marder, M.; Viola, H.; Bacigaluppo, J.A.; Colombo, M.I.; Wasowski, C.; Wolfman, C.; Medina, J.H.; Ruveda, E.A.; Paladini, A.C. Biochem. Biophy. Res. Commun. 1998, 249, 481-485
  8. Teuber, L.; Watjen, F.; Jensen, L.H. Curr. Pharm. Des. 1999, 5, 317- 343
  9. Argyropoulos, S.V.; Nutt, D. Eur. Neuropsychopharharmacol. 1999, 6, 407-412
  10. Tija, C.J.; Stephen, J.M.; Rachel, J. Nat. Rev. Neurosci. 2008, 9, 331-343
  11. Amić, D.; Davidović-Amić, D.; Jurić, A.; Lučić, B.; Trinajstić, N. J. Chem. Inf. Comput. Sci. 1995, 35, 1034-1038
  12. Costantino, L.; Rastelli, G.; Albasini, A. Eur. J. Med. Chem. 1996, 31, 693–699
  13. Li, G.; Mian, Z.; Song, W.; Ai-Lin, L.; Guan-Hua, D. Bioorg. Med. Chem. Lett. 2011, 21, 5964-5970
  14. Duchowicz, P.R.; Vitale, M.G.; Castro, E.A.; Autino, J.C.; Romanelli, G.P.; Bennardi, D.O. Eur. J. Med. Chem. 2008, 43, 1593-1602
  15. Yilmaz, H.; Güzel, Y.; Önal, Z.; Altiparmak, G.; Özhan-Kocakaya, Ş. Bull. Korean Chem. Soc. 2012, 32, 4352-4360
  16. Yilmaz, H.; Güzel, Y.; Boz, M.; Türkmenoğlu, B. Trop. J. Pharm. Res. 2014, 13,117-129
  17. Hopfinger, A.J.; Wang, S.; Tokarski, J.S.; Jin, B.; Albuquerque, M.; Madhav, P.J.; Duraiswami, C. J Am Chem Soc. 1997, 119, 10509-10524
  18. Hopfinger, A.J.; Reaka, A.; Venkatarangan, P.; Duca, J.S.; Wang, S. J. Chem Inf Comput Sci. 1999, 39: 1151-1160
  19. Senese, C.L.; Duca, J.; Pan, D.; Hopfinger, A.J.; Tseng, Y.J. J. Chem. Inf. Comput. Sci. 2004, 44: 1526-1539
  20. Huang, X.; Liu, T.; Gu, J.; Luo, X.; Ji, R.; Cao, Y.; Xue, H.; Wong, J.T.; Wong, B.L.; Pei, G.; Jiang, H.; Chen, K. J. Med. Chem. 2001, 44, 1883-1891
  21. Bernardino, A.M.R.; Castro, H.C.; Frugulhetti, L.C. P.P.; Loureiro, N.I.V.; Azevedo, A.R.; Pinheiro, L.C.S.; Souza, T.M.L.; Giongo, V.; Passamani, F.; Magalhaes, U.O.; Albuquerque, M.G.; Cabral, L.M.; Rodrigues, C.R. Bioorg. Med. Chem. 2008, 16, 8670-8675
  22. Bernar