151 related articles for article (PubMed ID: 37338041)
21. Multi-combined 3D-QSAR, docking molecular and ADMET prediction of 5-azaindazole derivatives as LRRK2 tyrosine kinase inhibitors.
Khamouli S; Belaidi S; Ouassaf M; Lanez T; Belaaouad S; Chtita S
J Biomol Struct Dyn; 2022 Feb; 40(3):1285-1298. PubMed ID: 32964807
[TBL] [Abstract][Full Text] [Related]
22. Pharmacophore-based virtual screening, molecular docking and molecular dynamics studies for the discovery of novel neuraminidase inhibitors.
Lotfi B; Mebarka O; Khan SU; Htar TT
J Biomol Struct Dyn; 2024 Jul; 42(10):5308-5320. PubMed ID: 37334701
[TBL] [Abstract][Full Text] [Related]
23. Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Forster M; Chaikuad A; Bauer SM; Holstein J; Robers MB; Corona CR; Gehringer M; Pfaffenrot E; Ghoreschi K; Knapp S; Laufer SA
Cell Chem Biol; 2016 Nov; 23(11):1335-1340. PubMed ID: 27840070
[TBL] [Abstract][Full Text] [Related]
24. Probing the binding mechanism of substituted pyridine derivatives as effective and selective lysine-specific demethylase 1 inhibitors using 3D-QSAR, molecular docking and molecular dynamics simulations.
Wang ZZ; Yang J; Sun XD; Ma CY; Gao QB; Ding L; Liu HM
J Biomol Struct Dyn; 2019 Aug; 37(13):3482-3495. PubMed ID: 30175693
[TBL] [Abstract][Full Text] [Related]
25. Molecular modeling-driven approach for identification of Janus kinase 1 inhibitors through 3D-QSAR, docking and molecular dynamics simulations.
Itteboina R; Ballu S; Sivan SK; Manga V
J Recept Signal Transduct Res; 2017 Oct; 37(5):453-469. PubMed ID: 28537140
[TBL] [Abstract][Full Text] [Related]
26.
Akabli T; Toufik H; Lamchouri F
J Biomol Struct Dyn; 2022 Jun; 40(9):3965-3978. PubMed ID: 33252029
[TBL] [Abstract][Full Text] [Related]
27. Identification of potential PKC inhibitors through pharmacophore designing, 3D-QSAR and molecular dynamics simulations targeting Alzheimer's disease.
Iqbal S; Anantha Krishnan D; Gunasekaran K
J Biomol Struct Dyn; 2018 Nov; 36(15):4029-4044. PubMed ID: 29182053
[TBL] [Abstract][Full Text] [Related]
28. 3D-QSAR-aided design of potent c-Met inhibitors using molecular dynamics simulation and binding free energy calculation.
Balasubramanian PK; Balupuri A; Bhujbal SP; Cho SJ
J Biomol Struct Dyn; 2019 May; 37(8):2165-2178. PubMed ID: 30044205
[TBL] [Abstract][Full Text] [Related]
29. Discovery of highly potent, selective, covalent inhibitors of JAK3.
Kempson J; Ovalle D; Guo J; Wrobleski ST; Lin S; Spergel SH; Duan JJ; Jiang B; Lu Z; Das J; Yang BV; Hynes J; Wu H; Tokarski J; Sack JS; Khan J; Schieven G; Blatt Y; Chaudhry C; Salter-Cid LM; Fura A; Barrish JC; Carter PH; Pitts WJ
Bioorg Med Chem Lett; 2017 Oct; 27(20):4622-4625. PubMed ID: 28927786
[TBL] [Abstract][Full Text] [Related]
30. Dual inhibitors of Janus kinase 2 and 3 (JAK2/3): designing by pharmacophore- and docking-based virtual screening approach.
Jasuja H; Chadha N; Kaur M; Silakari O
Mol Divers; 2014 May; 18(2):253-67. PubMed ID: 24415188
[TBL] [Abstract][Full Text] [Related]
31. Molecular modeling studies on series of Btk inhibitors using docking, structure-based 3D-QSAR and molecular dynamics simulation: a combined approach.
Balasubramanian PK; Balupuri A; Cho SJ
Arch Pharm Res; 2016 Mar; 39(3):328-39. PubMed ID: 26699616
[TBL] [Abstract][Full Text] [Related]
32. In silico design novel (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine derivatives as inhibitors for glycogen synthase kinase 3 based on 3D-QSAR, molecular docking and molecular dynamics simulation.
He Q; Han C; Li G; Guo H; Wang Y; Hu Y; Lin Z; Wang Y
Comput Biol Chem; 2020 Oct; 88():107328. PubMed ID: 32688011
[TBL] [Abstract][Full Text] [Related]
33. Design of Rational JAK3 Inhibitors Based on the Parent Core Structure of 1,7-Dihydro-Dipyrrolo [2,3-b:3',2'-e] Pyridine.
Li Y; Meng D; Xie J; Li R; Wang Z; Li J; Mou L; Deng X; Deng P
Int J Mol Sci; 2022 May; 23(10):. PubMed ID: 35628248
[TBL] [Abstract][Full Text] [Related]
34. Atom and receptor based 3D QSAR models for generating new conformations from pyrazolopyrimidine as IL-2 inducible tyrosine kinase inhibitors.
Ul-Haq Z; Effendi JS; Ashraf S; Bkhaitan MM
J Mol Graph Model; 2017 Jun; 74():379-395. PubMed ID: 28499271
[TBL] [Abstract][Full Text] [Related]
35. 3D QSAR studies, molecular docking and ADMET evaluation, using thiazolidine derivatives as template to obtain new inhibitors of PIM1 kinase.
Aouidate A; Ghaleb A; Ghamali M; Ousaa A; Choukrad M; Sbai A; Bouachrine M; Lakhlifi T
Comput Biol Chem; 2018 Jun; 74():201-211. PubMed ID: 29635214
[TBL] [Abstract][Full Text] [Related]
36. Structural optimizations on the 7H-pyrrolo[2,3-d]pyrimidine scaffold to develop highly selective, safe and potent JAK3 inhibitors for the treatment of Rheumatoid arthritis.
He L; Zhang J; Ling Z; Zeng X; Yao H; Tang M; Huang H; Xie X; Qin T; Feng X; Chen Z; Deng F; Yue X
Bioorg Chem; 2024 Aug; 149():107499. PubMed ID: 38815476
[TBL] [Abstract][Full Text] [Related]
37. Discovery of diaminopyrimidine-carboxamide derivatives as JAK3 inhibitors.
Bahekar R; Panchal N; Soman S; Desai J; Patel D; Argade A; Gite A; Gite S; Patel B; Kumar J; S S; Patel H; Sundar R; Chatterjee A; Mahapatra J; Patel H; Ghoshdastidar K; Bandyopadhyay D; Desai RC
Bioorg Chem; 2020 Jun; 99():103851. PubMed ID: 32334196
[TBL] [Abstract][Full Text] [Related]
38. In silico approaches to develop new phenyl-pyrimidines as glycogen synthase kinase 3 (GSK-3) inhibitors with halogen-bonding capabilities: 3D-QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies.
Cabezas D; Mellado G; Espinoza N; Gárate JA; Morales C; Castro-Alvarez A; Matos MJ; Mellado M; Mella J
J Biomol Struct Dyn; 2023; 41(22):13250-13259. PubMed ID: 36718094
[TBL] [Abstract][Full Text] [Related]
39. Molecular Modeling Studies of
Ghosh S; Keretsu S; Cho SJ
Int J Mol Sci; 2021 Nov; 22(22):. PubMed ID: 34830393
[TBL] [Abstract][Full Text] [Related]
40. Investigating the binding mechanism of piperidinyl ureas inhibitors based on the UBC12-DCN1 interaction by 3D-QSAR, molecular docking and molecular dynamics simulations.
Zhao J; Zang J; Yang J; Gao QB; Yan Y; Ma C; Chen Y; Ding L; Liu HM
J Biomol Struct Dyn; 2022 Apr; 40(6):2674-2688. PubMed ID: 33183176
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]