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Akademický článek

QSAR modelling, molecular docking, molecular dynamic and ADMET prediction of pyrrolopyrimidine derivatives as novel Bruton’s tyrosine kinase (BTK) inhibitors

Autor: Mourad Aloui, Mohammed Er-rajy, Hamada Imtara, Amina Goudzal, Sara Zarougui, Mohamed El fadili, David E. Arthur, Ramzi A. Mothana, Omar M. Noman, Mahmoud Tarayrah, Elhalaoui Menana

Publikováno v: Saudi Pharmaceutical Journal, Vol 32, Iss 1, Pp 101911- (2024)

In recent years, there has been a focus on developing and discovering novel Bruton's tyrosine kinase (BTK) inhibitors, as they offer an effective treatment strategy for B-cell malignancies. BTK plays a crucial role in B cell receptor (BCR)-mediated a

Externí odkaz: https://doaj.org/article/cb540ee5dbb2472887af86fdeefc4396

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3D-QSAR modeling and molecular docking studies on a series of 2, 4, 5-trisubstituted imidazole derivatives as CK2 inhibitors

Autor: Amina Goudzal, Abdellah El Aissouq, Hicham El Hamdani, El Ghalia Hadaji, Abdelkrim Ouammou, Mohammed Bouachrine

Publikováno v: Journal of Biomolecular Structure and Dynamics. 41:234-248

Protein case in kinase II alpha subunit (CK2) plays an imperative function in treating cancer disease. Herein, we have performed a three-dimensional quantitative structure activity relationship (3D-QSAR), and molecular docking analysis on a novel ser

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e622d1947fb929946959b512246a605
https://doi.org/10.1080/07391102.2021.2014360

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QSAR modeling, molecular docking studies and ADMET prediction on a series of phenylaminopyrimidine-(thio) urea derivatives as CK2 inhibitors

Autor: Abdelkrim Ouammou, Abdellah El Aissouq, Amina Goudzal, Hicham El Hamdani

Publikováno v: Materials Today: Proceedings. 51:1851-1862

In this work, QSAR studies have been carried out on 31phenylaminopyrimidine-(thio) urea derivatives, acting as anticancer agents using by the density functional theory (DFT) method. Quantum chemical descriptors were calculated using B3LYP method, wit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f5ba358398023c113941bf9e8e5c3b9e
https://doi.org/10.1016/j.matpr.2020.08.044

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QSAR and docking molecular models to predict anti-cancer activity on a series of azacalix [2] arene [2] pyrimidine derivatives as anticancer agents

Autor: Abdelkrim Ouammou, El Ghalia Hadaji, Amina Goudzal, Mohammed Bouachrine, H. El Hamdani

Publikováno v: Materials Today: Proceedings. 51:1831-1837

The quantitative structure–activity relationship (QSAR) with anticancer activity approach was performed on a series of azacalix [2] arene [2] pyrimidines derivatives. The multiple linear regressions (MLR) and multiple non linear regressions (MNLR)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1445469b1aba4bd36966cff75ac27d37
https://doi.org/10.1016/j.matpr.2020.08.002

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Akademický článek

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Molecular Modeling Studies of C-Glycosylfavone Derivatives as GSK-3β Inhibitors Based on QSAR and Docking Analysis

Autor: Larbi Elmchichi, Amina Goudzal, Abdellah El Aissouq, Fatima En-nahli, Mohammed Bouachrine, Oussama Chedadi, Fouad Khalil, Rania Kasmi, Abdelkrim Ouammou

Publikováno v: Journal of Solution Chemistry. 50:808-822

Glycogen synthase kinase-3 beta (GSK-3β) is implicated in abnormal hyperphosphorylation of the tau protein and its inhibitors may be a promising therapeutic approach for treating Alzheimer’s disease. Here, a series of C-glycosylfavone derivatives

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0349cfb60817fde1a1be257a01d4418d
https://doi.org/10.1007/s10953-021-01083-6

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