Structural basis of pyrazolopyrimidine derivatives as CAMKIIδ kinase inhibitors: insights from 3D QSAR, docking studies and in silico ADMET evaluation

Author:

Aouidate Adnane,Ghaleb Adib,Ghamali Mounir,Chtita Samir,Ousaa Abdellah,Choukrad M’barek,Sbai Abdelouahid,Bouachrine Mohammed,Lakhlifi Tahar

Funder

CNRST

Publisher

Springer Science and Business Media LLC

Subject

Materials Chemistry,Industrial and Manufacturing Engineering,General Chemical Engineering,Biochemistry,General Chemistry

Reference45 articles.

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2. Aouidate A, Ghaleb A, Ghamali M, Chtita S, Choukrad M, Sbai A, Bouachrine M, Lakhlifi T (2017) Combined 3D-QSAR and molecular docking study on 7,8-dialkyl-1,3-diaminopyrrolo-[3,2-f] quinazoline series compounds to understand the binding mechanism of DHFR inhibitors. J Mol Struct 1139:319–327. https://doi.org/10.1016/j.molstruc.2017.03.039

3. Baroni M, Clementi S, Cruciani G, Costantino G, Riganelli D, Oberrauch E (1992) Predictive ability of regression models. Part II: selection of the best predictive PLS model. J Chemom 6:347–356

4. Britschgi A, Bill A, Brinkhaus H, Rothwell C, Clay I, Duss S, Rebhan M, Raman P, Guy CT, Wetzel K, George E, Popa MO, Lilley S, Choudhury H, Gosling M, Wang L, Fitzgerald S, Borawski J, Baffoe J, Labow M, Gaither LA, Bentires-Alj M (2013) Calcium-activated chloride channel ANO1 promotes breast cancer progression by activating EGFR and CAMK signaling. Proc Natl Acad Sci 110:E1026–E1034. https://doi.org/10.1073/pnas.1217072110

5. Chai S, Xu X, Wang Y, Zhou Y, Zhang C, Yang Y, Yang Y, Xu H, Xu R, Wang K (2015) Ca2+/calmodulin-dependent protein kinase IIγ enhances stem-like traits and tumorigenicity of lung cancer cells. Oncotarget 6:16069–16083. https://doi.org/10.18632/oncotarget.3866

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