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QSAR modelling, molecular docking, molecular dynamic and ADMET prediction of pyrrolopyrimidine derivatives as novel Bruton's tyrosine kinase (BTK) inhibitors.
Saudi Pharm J. 2024 Jan;32(1):101911. doi: 10.1016/j.jsps.2023.101911. Epub 2023 Dec 12.
Saudi Pharm J. 2024.
PMID: 38226346
Free PMC article.
Design of potential anti-cancer agents as COX-2 inhibitors, using 3D-QSAR modeling, molecular docking, oral bioavailability proprieties, and molecular dynamics simulation.
Er-Rajy M, El Fadili M, Faris A, Zarougui S, Elhallaoui M.
Er-Rajy M, et al. Among authors: zarougui s.
Anticancer Drugs. 2024 Feb 1;35(2):117-128. doi: 10.1097/CAD.0000000000001492. Epub 2023 Nov 29.
Anticancer Drugs. 2024.
PMID: 38018861
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An in-silico investigation based on molecular simulations of novel and potential brain-penetrant GluN2B NMDA receptor antagonists as anti-stroke therapeutic agents.
El Fadili M, Er-Rajy M, Ali Eltayb W, Kara M, Imtara H, Zarougui S, Al-Hoshani N, Hamadi A, Elhallaoui M.
El Fadili M, et al. Among authors: zarougui s.
J Biomol Struct Dyn. 2023 Jul 10:1-15. doi: 10.1080/07391102.2023.2232024. Online ahead of print.
J Biomol Struct Dyn. 2023.
PMID: 37428078
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Design of novel anti-cancer drugs targeting TRKs inhibitors based 3D QSAR, molecular docking and molecular dynamics simulation.
Er-Rajy M, El Fadili M, Mujwar S, Zarougui S, Elhallaoui M.
Er-Rajy M, et al. Among authors: zarougui s.
J Biomol Struct Dyn. 2023;41(21):11657-11670. doi: 10.1080/07391102.2023.2170471. Epub 2023 Jan 25.
J Biomol Struct Dyn. 2023.
PMID: 36695085
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3D-QSAR Studies, Molecular Docking, Molecular Dynamic Simulation, and ADMET Proprieties of Novel Pteridinone Derivatives as PLK1 Inhibitors for the Treatment of Prostate Cancer.
Er-Rajy M, El Fadili M, Imtara H, Saeed A, Ur Rehman A, Zarougui S, Abdullah SA, Alahdab A, Parvez MK, Elhallaoui M.
Er-Rajy M, et al. Among authors: zarougui s.
Life (Basel). 2023 Jan 2;13(1):127. doi: 10.3390/life13010127.
Life (Basel). 2023.
PMID: 36676076
Free PMC article.
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QSAR, ADMET In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Studies of Novel Bicyclo (Aryl Methyl) Benzamides as Potent GlyT1 Inhibitors for the Treatment of Schizophrenia.
El Fadili M, Er-Rajy M, Kara M, Assouguem A, Belhassan A, Alotaibi A, Mrabti NN, Fidan H, Ullah R, Ercisli S, Zarougui S, Elhallaoui M.
El Fadili M, et al. Among authors: zarougui s.
Pharmaceuticals (Basel). 2022 May 27;15(6):670. doi: 10.3390/ph15060670.
Pharmaceuticals (Basel). 2022.
PMID: 35745588
Free PMC article.
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