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Density Functional Theory Based Quantitative Structure-Activity Relationship Study of Cycloguanil Derivatives Acting as Plasmodium falciparum.


 
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1. Title Title of document Density Functional Theory Based Quantitative Structure-Activity Relationship Study of Cycloguanil Derivatives Acting as Plasmodium falciparum.
 
2. Creator Author's name, affiliation, country R. Hmamouchi
 
2. Creator Author's name, affiliation, country M. Larif; Laboratoire de Chimie Appliquée et Environnement (LCAE) (URAC-18). Centre Régional des Métiers de l'Education et de la Formation ''CRMEF''. de la Région orientale.; Morocco
 
2. Creator Author's name, affiliation, country S. Chtita; Mohammed Bouachrine3 and Tahar Lakhlifi1
 
2. Creator Author's name, affiliation, country M. Bouachrine
 
2. Creator Author's name, affiliation, country T. Lakhlifi
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) Quantitative structure–activity relation ; inhibitory activity ; PCA ; MLR ; MNLR ; (ANN) ; Levenberg-Marquardt.
 
4. Description Abstract

This work presents a study of quantitative structure-activity relationship (QSAR) on the cycloguanil derivatives which are reported as growth inhibitors of clone of Plasmodium falciparum (T9/94 RC17) which houses A16V+S108T mutant dihydrofolate reductase (DHFR) enzyme. A set of 24 molecule-derived cycloguanil was modeled using the Gauss View software (03) using DFT B3LYP 6,6-31G-31G (d) as a base function. The obtained descriptions are purely electronic. The set constitute the inhibitory activity and the calculated electronic descriptors were statistically processed with principal component analysis (PCA), multiple linear regression (MLR), multiple nonlinear regressions (MNLR) and artificial neural network (ANN). The results obtained by the artificial neural network (ANN) show that the expected activities are in good agreement with the experimental results, with equal correlation coefficient R = 0, 912.To determine the architecture of this network, we varied the number of hidden layers, the number of neurons in the hidden layers, the transfer functions and the pairs of transfer functions. The best results were obtained with a network architecture [3-3-1], activation functions (Tansig-Purelin) and a learning algorithm of Levenberg-Marquardt.

 

 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 09-10-2016
 
8. Type Status & genre Peer-reviewed Article
 
8. Type Type
 
9. Format File format PDF
 
10. Identifier Uniform Resource Identifier https://revues.imist.ma/index.php/morjchem/article/view/6392
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v4i4.6392
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 4, No 4 (2016)
 
12. Language English=en en
 
13. Relation Supp. Files
 
14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
 
15. Rights Copyright and permissions Copyright (c)