267 related articles for article (PubMed ID: 33183176)
1. 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]
2. 3D-QSAR (CoMFA, CoMSIA), molecular docking and molecular dynamics simulations study of 6-aryl-5-cyano-pyrimidine derivatives to explore the structure requirements of LSD1 inhibitors.
Ding L; Wang ZZ; Sun XD; Yang J; Ma CY; Li W; Liu HM
Bioorg Med Chem Lett; 2017 Aug; 27(15):3521-3528. PubMed ID: 28610981
[TBL] [Abstract][Full Text] [Related]
3.
Shirvani P; Fassihi A
J Biomol Struct Dyn; 2022 Aug; 40(13):5965-5982. PubMed ID: 33475043
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. QSAR Modeling, Molecular Docking and Molecular Dynamics Simulations Studies of Lysine-Specific Demethylase 1 (LSD1) Inhibitors as Anticancer Agents.
Abdizadeh R; Heidarian E; Hadizadeh F; Abdizadeh T
Anticancer Agents Med Chem; 2021; 21(8):987-1018. PubMed ID: 32698753
[TBL] [Abstract][Full Text] [Related]
6. Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations.
Dong L; Feng R; Bi J; Shen S; Lu H; Zhang J
J Mol Model; 2018 Mar; 24(4):86. PubMed ID: 29511885
[TBL] [Abstract][Full Text] [Related]
7. Computational investigation of imidazo[2,1-b]oxazole derivatives as potential mutant BRAF kinase inhibitors: 3D-QSAR, molecular docking, molecular dynamics simulation, and ADMETox studies.
Boutalaka M; El Bahi S; Alaqarbeh M; El Alaouy MA; Koubi Y; Khatabi KE; Maghat H; Bouachrine M; Lakhlifi T
J Biomol Struct Dyn; 2024 Jul; 42(10):5268-5287. PubMed ID: 37424193
[TBL] [Abstract][Full Text] [Related]
8. Identification of the structural features of quinazoline derivatives as EGFR inhibitors using 3D-QSAR modeling, molecular docking, molecular dynamics simulations and free energy calculations.
Wang F; Yang W; Liu H; Zhou B
J Biomol Struct Dyn; 2022; 40(21):11125-11140. PubMed ID: 34338597
[TBL] [Abstract][Full Text] [Related]
9.
Wang F; Qiu Y; Zhou B
J Biomol Struct Dyn; 2022 Sep; 40(15):6798-6809. PubMed ID: 33645467
[TBL] [Abstract][Full Text] [Related]
10. In silico studies on p21-activated kinase 4 inhibitors: comprehensive application of 3D-QSAR analysis, molecular docking, molecular dynamics simulations, and MM-GBSA calculation.
Gao Y; Wang H; Wang J; Cheng M
J Biomol Struct Dyn; 2020 Sep; 38(14):4119-4133. PubMed ID: 31556340
[TBL] [Abstract][Full Text] [Related]
11. Molecular modeling studies of [6,6,5] Tricyclic Fused Oxazolidinones as FXa inhibitors using 3D-QSAR, Topomer CoMFA, molecular docking and molecular dynamics simulations.
Xu C; Ren Y
Bioorg Med Chem Lett; 2015 Oct; 25(20):4522-8. PubMed ID: 26343829
[TBL] [Abstract][Full Text] [Related]
12. Combined 3D-QSAR, molecular docking and molecular dynamics study on derivatives of peptide epoxyketone and tyropeptin-boronic acid as inhibitors against the β5 subunit of human 20S proteasome.
Liu J; Zhang H; Xiao Z; Wang F; Wang X; Wang Y
Int J Mol Sci; 2011; 12(3):1807-35. PubMed ID: 21673924
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. Molecular modeling studies of pyrrolo[2,3-d]pyrimidin-4-amine derivatives as JAK1 inhibitors based on 3D-QSAR, molecular docking, molecular dynamics (MD) and MM-PBSA calculations.
Keretsu S; Bhujbal SP; Cho SJ
J Biomol Struct Dyn; 2021 Feb; 39(3):753-765. PubMed ID: 31916502
[TBL] [Abstract][Full Text] [Related]
15. Investigations of retinoic acid receptor-related orphan receptor-gamma t (RORγt) agonists: a combination of 3D-QSAR, molecular docking and molecular dynamics.
Chen Q; Wang F; Zhou B
J Biomol Struct Dyn; 2021 Jul; 39(10):3501-3514. PubMed ID: 32375589
[TBL] [Abstract][Full Text] [Related]
16. Combined 3D-QSAR, molecular docking and molecular dynamics study on the benzimidazole inhibitors targeting HCV NS5B polymerase.
Wang Z; Chen Z; Li J; Huang J; Zheng C; Liu JP
J Biomol Struct Dyn; 2020 Mar; 38(4):1071-1082. PubMed ID: 30915896
[TBL] [Abstract][Full Text] [Related]
17. Design of novel dopamine D
Zhang C; Li Q; Meng L; Ren Y
J Biomol Struct Dyn; 2020 Feb; 38(3):860-885. PubMed ID: 30916624
[TBL] [Abstract][Full Text] [Related]
18. Development of novel monoamine oxidase B (MAO-B) inhibitors by combined application of docking-based alignment, 3D-QSAR, ADMET prediction, molecular dynamics simulation, and MM_GBSA binding free energy.
El Aissouq A; Chedadi O; Bouachrine M; Ouammou A; Khalil F
J Biomol Struct Dyn; 2023 Jul; 41(10):4667-4680. PubMed ID: 35510607
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. 3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold.
Abbasi M; Sadeghi-Aliabadi H; Amanlou M
J Biomol Struct Dyn; 2018 May; 36(6):1463-1478. PubMed ID: 28482755
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
