COMPUTATIONAL SCREENING AND QSAR STUDY ON A SERIES THEOPHYLLINE DERIVATIVES AS ALDH1A1 INHIBITORS
DOI:
https://doi.org/10.4314/jfas.v13i2.17Keywords:
Theophylline , ALDH1A1 inhibitor,SAR, QSAR,ANN, MLR.Abstract
In the present study, we explored a series of molecules with anticancer activity, so that qualitative and quantitative studies of the structure-activity relationship (SAR/QSAR) were performed on seventeen theophylline derivatives. These are inhibitors of ALDH1A1. The present study shows the importance of quantum chemical descriptors, constitutional descriptors and hydrophobicity to develop a better QSAR model, whose studied descriptors are LogP, MW, Pol, MR, S, V, HE, DM, EHOMO and ELUMO. A multiple linear regression (MLR) and artificial neural networks (ANN) procedure was used to design the relationships between molecular descriptors and the inhibition of ALDH1A1 by theophylline derivatives. The validation and good quality of the QSAR model are confirmed by a strong correlation between experimental and predicted activity.
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55. F. Soualmia, S. Belaidi, H. Belaidi, N. Tchouar, and Z. Almi, J. Bionanosci. 11,584(2017).
56. A. Kerassa, S. Belaidi, and T. Lanez, Quantum Matter. 4, 45 (2015).
57. J. Wang, X. Q. Xie, T. Hou, and X. Xu, Fast. J. Phys. Chem. A. 24, 4443 (2007).
58. Z. Almi, S. Belaidi, and L. Segueni, Rev. Theor. Sci. 3, 264 (2015).
59. S. Belaidi, Z. Almi, and D. Bouzidi, J. Comput. Theor. Nanosci. 11, 2481 (2014).
60. H. Sklenar and J. Jager, J. Quantum. Chem. 16, 467 (1979).
61. K. Tuppurainen, S. Lotjonen, R. Laatikainen, T. Vartiainen, U. Maran, M. Strandberg, and T. Tamm, Mutat. Res. 247, 97 (1991).
62. K. J. Sanmati, J. Rahul, S. Lokesh, and K. Y. Arvind, J. Chem. Pharm. Res. 4, 3215(2012).
63.P. Liu, W. Long, Int. J. Mol. Sci. 10 (2009) 1979.
64.S. Boudergua, M. Alloui, S. Belaidi, M. Mogren Al Mogren, U.A. AbdEllatif
Ibrahim, M. Hochlaf, J. Mol. Struct. 1189(2019) 307e314.
65. I. Almi, S. Belaidi, E. Zerroug, M. Alloui, R. Ben Said, R. Linguerri, M. Hochlaf, ,J. Mol. Struct.1211 (2020) 128015
66. K. Roy, S. Kar, R.N. Das,A Primer on QSAR/QSPR Modeling, Springer Briefs in
Molecular Science. USA, (2015).
67. J.M. Díaz-Gonz_alez, F.J. Aguirre-Crespo, X. García-Mera, F.J. Prado-Prado,
MOL2NET. 1(2015) 2.
68. M. Lazar, A. Mouzdahir, M. Badia, M. Zahouily, J. Pharm. Res. 8 (2014) 119.
69. M. Larif, A. Adad, R. Hmammouchi, A.I. Taghki, A. Soulaymani, A. Elmidaoui,
M. Bouachrine, T. Lakhlifi, Arab. J. Chem. 10 (2017) 948.
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Published
2021-04-28
How to Cite
FADEL, F. Z.; TCHOUAR, N.; BELAIDI, S.; SOUALMIA, F.; OUKIL, O.; OUADAH, K. COMPUTATIONAL SCREENING AND QSAR STUDY ON A SERIES THEOPHYLLINE DERIVATIVES AS ALDH1A1 INHIBITORS. Journal of Fundamental and Applied Sciences, [S. l.], v. 13, n. 2, p. 942–964, 2021. DOI: 10.4314/jfas.v13i2.17. Disponível em: https://jfas.info/index.php/JFAS/article/view/1121. Acesso em: 30 jan. 2025.
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