200 related articles for article (PubMed ID: 30047836)
1. Molecular dynamics insights for PI3K-δ inhibition & structure guided identification of novel PI3K-δ inhibitors.
Srivastava S; Singh Choudhary B; Mehta P; Sukanya ; Sharma M; Malik R
J Biomol Struct Dyn; 2019 Jun; 37(9):2404-2414. PubMed ID: 30047836
[TBL] [Abstract][Full Text] [Related]
2. Integrated molecular modeling techniques to reveal selective mechanisms of inhibitors to PI3Kδ with marketed Idelalisib.
Zhu J; Jia L; Jiang Y; Yu Q; Xu L; Cai Y; Chen Y; Li H; Gang H; Liang W; Jin J
Chem Biol Drug Des; 2021 Jun; 97(6):1158-1169. PubMed ID: 33657663
[TBL] [Abstract][Full Text] [Related]
3. Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation.
Zhu J; Ke K; Xu L; Jin J
J Mol Model; 2019 Jul; 25(8):242. PubMed ID: 31338599
[TBL] [Abstract][Full Text] [Related]
4. Identification of novel PI3Kδ inhibitors by docking, ADMET prediction and molecular dynamics simulations.
Liu YY; Feng XY; Jia WQ; Jing Z; Xu WR; Cheng XC
Comput Biol Chem; 2019 Feb; 78():190-204. PubMed ID: 30557817
[TBL] [Abstract][Full Text] [Related]
5. Novel 6-aryl substituted 4-pyrrolidineaminoquinazoline derivatives as potent phosphoinositide 3-kinase delta (PI3Kδ) inhibitors.
Xin M; Duan W; Feng Y; Hei YY; Zhang H; Shen Y; Zhao HY; Mao S; Zhang SQ
Bioorg Med Chem; 2018 May; 26(8):2028-2040. PubMed ID: 29534936
[TBL] [Abstract][Full Text] [Related]
6. Synthesis and Evaluation of Novel 2H-Benzo[e]-[1,2,4]thiadiazine 1,1-Dioxide Derivatives as PI3Kδ Inhibitors.
Gong YP; Tang LQ; Liu TS; Liu ZP
Molecules; 2019 Nov; 24(23):. PubMed ID: 31775363
[TBL] [Abstract][Full Text] [Related]
7. Structure and ligand-based design of mTOR and PI3-kinase inhibitors leading to the clinical candidates VS-5584 (SB2343) and SB2602.
Poulsen A; Nagaraj H; Lee A; Blanchard S; Soh CK; Chen D; Wang H; Hart S; Goh KC; Dymock B; Williams M
J Chem Inf Model; 2014 Nov; 54(11):3238-50. PubMed ID: 25317974
[TBL] [Abstract][Full Text] [Related]
8. Computationally guided identification of Akt-3, a serine/threonine kinase inhibitors: Insights from homology modelling, structure-based screening, molecular dynamics and quantum mechanical calculations.
Srivastava S; Mehta P; Sharma O; Sharma M; Malik R
J Biomol Struct Dyn; 2020 Sep; 38(14):4179-4188. PubMed ID: 31590614
[TBL] [Abstract][Full Text] [Related]
9. (Z)-2-(3-Chlorobenzylidene)-3,4-dihydro-N-(2-methoxyethyl)-3-oxo-2H-benzo[b][1,4]oxazine-6-carboxamide as GSK-3β inhibitor: Identification by virtual screening and its validation in enzyme- and cell-based assay.
Joshi P; Gupta M; Vishwakarma RA; Kumar A; Bharate SB
Chem Biol Drug Des; 2017 Jun; 89(6):964-971. PubMed ID: 27896926
[TBL] [Abstract][Full Text] [Related]
10. Discovery of novel inhibitors of Mycobacterium tuberculosis MurG: homology modelling, structure based pharmacophore, molecular docking, and molecular dynamics simulations.
Saxena S; Abdullah M; Sriram D; Guruprasad L
J Biomol Struct Dyn; 2018 Sep; 36(12):3184-3198. PubMed ID: 28948866
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Shape-based virtual screening, docking, and molecular dynamics simulations to identify Mtb-ASADH inhibitors.
Kumar R; Garg P; Bharatam PV
J Biomol Struct Dyn; 2015; 33(5):1082-93. PubMed ID: 24875451
[TBL] [Abstract][Full Text] [Related]
13. Combining properties of different classes of PI3Kα inhibitors to understand the molecular features that confer selectivity.
Gong GQ; Kendall JD; Dickson JMJ; Rewcastle GW; Buchanan CM; Denny WA; Shepherd PR; Flanagan JU
Biochem J; 2017 Jun; 474(13):2261-2276. PubMed ID: 28526744
[TBL] [Abstract][Full Text] [Related]
14. Molecular dynamics and integrated pharmacophore-based identification of dual [Formula: see text] inhibitors.
Kaur M; Singh PK; Singh M; Bahadur R; Silakari O
Mol Divers; 2018 Feb; 22(1):95-112. PubMed ID: 29138965
[TBL] [Abstract][Full Text] [Related]
15. Study of Imidazolium Salt Derivatives as PIK3CA Inhibitors Using a Comprehensive in Silico Method.
Wang MY; Liang JW; Li XY; Olounfeh KM; Li SL; Wang S; Wang L; Meng FH
Int J Mol Sci; 2018 Mar; 19(3):. PubMed ID: 29562629
[TBL] [Abstract][Full Text] [Related]
16. Multiple e-pharmacophore modelling pooled with high-throughput virtual screening, docking and molecular dynamics simulations to discover potential inhibitors of Plasmodium falciparum lactate dehydrogenase (PfLDH).
Saxena S; Durgam L; Guruprasad L
J Biomol Struct Dyn; 2019 Apr; 37(7):1783-1799. PubMed ID: 29718775
[TBL] [Abstract][Full Text] [Related]
17. Analysis of phosphoinositide 3-kinase inhibitors by bottom-up electron-transfer dissociation hydrogen/deuterium exchange mass spectrometry.
Masson GR; Maslen SL; Williams RL
Biochem J; 2017 May; 474(11):1867-1877. PubMed ID: 28381646
[TBL] [Abstract][Full Text] [Related]
18. Identification of Novel PI3Kδ Selective Inhibitors by SVM-Based Multistage Virtual Screening and Molecular Dynamics Simulations.
Liang JW; Wang S; Wang MY; Li SL; Li WQ; Meng FH
Int J Mol Sci; 2019 Nov; 20(23):. PubMed ID: 31795217
[TBL] [Abstract][Full Text] [Related]
19. Identification of anti-filarial leads against aspartate semialdehyde dehydrogenase of Wolbachia endosymbiont of Brugia malayi: combined molecular docking and molecular dynamics approaches.
Amala M; Rajamanikandan S; Prabhu D; Surekha K; Jeyakanthan J
J Biomol Struct Dyn; 2019 Feb; 37(2):394-410. PubMed ID: 29334340
[TBL] [Abstract][Full Text] [Related]
20. Molecular dynamics simulation and binding free energy studies of novel leads belonging to the benzofuran class inhibitors of Mycobacterium tuberculosis Polyketide Synthase 13.
Cruz JN; Costa JFS; Khayat AS; Kuca K; Barros CAL; Neto AMJC
J Biomol Struct Dyn; 2019 Apr; 37(6):1616-1627. PubMed ID: 29633908
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
