BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

172 related articles for article (PubMed ID: 38613643)

  • 1. Discovery of a novel SHP2 allosteric inhibitor using virtual screening, FMO calculation, and molecular dynamic simulation.
    Yuan Z; Zhang M; Chang L; Chen X; Ruan S; Shi S; Zhang Y; Zhu L; Li H; Li S
    J Mol Model; 2024 Apr; 30(5):131. PubMed ID: 38613643
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Binding Free Energy Calculation Based on the Fragment Molecular Orbital Method and Its Application in Designing Novel SHP-2 Allosteric Inhibitors.
    Yuan Z; Chen X; Fan S; Chang L; Chu L; Zhang Y; Wang J; Li S; Xie J; Hu J; Miao R; Zhu L; Zhao Z; Li H; Li S
    Int J Mol Sci; 2024 Jan; 25(1):. PubMed ID: 38203841
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Scaffold-based novel SHP2 allosteric inhibitors design using Receptor-Ligand pharmacophore model, virtual screening and molecular dynamics.
    Jin WY; Ma Y; Li WY; Li HL; Wang RL
    Comput Biol Chem; 2018 Apr; 73():179-188. PubMed ID: 29494926
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A multifunctional cross-validation high-throughput screening protocol enabling the discovery of new SHP2 inhibitors.
    Song Y; Zhao M; Wu Y; Yu B; Liu HM
    Acta Pharm Sin B; 2021 Mar; 11(3):750-762. PubMed ID: 33777680
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Identification of new small molecule allosteric SHP2 inhibitor through pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation studies, synthesis and
    Mitra R; Kumar S; Ayyannan SR
    J Biomol Struct Dyn; 2023 Dec; ():1-20. PubMed ID: 38095360
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Exploring the mechanism of the potent allosteric inhibitor compound2 on SHP2
    Zhou L; Feng Y; Ma YC; Zhang Z; Wu JW; Du S; Li WY; Lu XH; Ma Y; Wang RL
    J Mol Graph Model; 2021 Mar; 103():107807. PubMed ID: 33338846
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Accurate calculation of absolute free energy of binding for SHP2 allosteric inhibitors using free energy perturbation.
    Liang L; Liu H; Xing G; Deng C; Hua Y; Gu R; Lu T; Chen Y; Zhang Y
    Phys Chem Chem Phys; 2022 May; 24(17):9904-9920. PubMed ID: 35416820
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Identification of Selective Novel Hits against
    Nyamai DW; Tastan Bishop Ö
    Int J Mol Sci; 2020 May; 21(11):. PubMed ID: 32471245
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Probing the acting mode and advantages of RMC-4550 as an Src-homology 2 domain-containing protein tyrosine phosphatase (SHP2) inhibitor at molecular level through molecular docking and molecular dynamics.
    Wang RR; Liu WS; Zhou L; Ma Y; Wang RL
    J Biomol Struct Dyn; 2020 Mar; 38(5):1525-1538. PubMed ID: 31043123
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO.
    Hengphasatporn K; Harada R; Wilasluck P; Deetanya P; Sukandar ER; Chavasiri W; Suroengrit A; Boonyasuppayakorn S; Rungrotmongkol T; Wangkanont K; Shigeta Y
    Sci Rep; 2022 Oct; 12(1):17984. PubMed ID: 36289271
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Structure-based virtual screening and molecular dynamics simulations for detecting novel candidates for allosteric inhibition of EGFRT790M.
    Çoban G
    J Biomol Struct Dyn; 2024; 42(2):571-597. PubMed ID: 37029759
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Discovery of allosteric SHP2 inhibitors through ensemble-based consensus molecular docking, endpoint and absolute binding free energy calculations.
    Jama M; Ahmed M; Jutla A; Wiethan C; Kumar J; Moon TC; West F; Overduin M; Barakat KH
    Comput Biol Med; 2023 Jan; 152():106442. PubMed ID: 36566625
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Design, synthesis, activity and molecular dynamics studies of 1,3,4-thiadiazole derivatives as selective allosteric inhibitors of SHP2 for the treatment of cancer.
    Liu WS; Zhao JF; Guo XJ; Lu SZ; Li W; Li WZ
    Eur J Med Chem; 2023 Oct; 258():115585. PubMed ID: 37390510
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Design, synthesis and biological evaluation of pyridine derivatives as selective SHP2 inhibitors.
    Liu WS; Yang B; Wang RR; Li WY; Ma YC; Zhou L; Du S; Ma Y; Wang RL
    Bioorg Chem; 2020 Jul; 100():103875. PubMed ID: 32380342
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Exploring the dynamic mechanism of allosteric drug SHP099 inhibiting SHP2
    Du S; Lu XH; Li WY; Li LP; Ma YC; Zhou L; Wu JW; Ma Y; Wang RL
    Mol Divers; 2021 Aug; 25(3):1873-1887. PubMed ID: 33392964
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Discovery of a potent and selective allosteric inhibitor targeting the SHP2 tunnel site for RTK-driven cancer treatment.
    Luo R; Fu W; Shao J; Ma L; Shuai S; Xu Y; Jiang Z; Ye Z; Zheng L; Zheng L; Yu J; Zhang Y; Yin L; Tu L; Lv X; Li J; Liang G; Chen L
    Eur J Med Chem; 2023 May; 253():115305. PubMed ID: 37023678
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Pharmacophore modeling, multiple docking, and molecular dynamics studies on Wee1 kinase inhibitors.
    Hu Y; Zhou L; Zhu X; Dai D; Bao Y; Qiu Y
    J Biomol Struct Dyn; 2019 Jul; 37(10):2703-2715. PubMed ID: 30052133
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method.
    Otsuka T; Okimoto N; Taiji M
    J Comput Chem; 2015 Nov; 36(30):2209-18. PubMed ID: 26400829
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Discovery of novel selective PI3Kγ inhibitors through combining machine learning-based virtual screening with multiple protein structures and bio-evaluation.
    Zhu J; Li K; Xu L; Cai Y; Chen Y; Zhao X; Li H; Huang G; Jin J
    J Adv Res; 2022 Feb; 36():1-13. PubMed ID: 35127160
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Identification of novel serotonin reuptake inhibitors targeting central and allosteric binding sites: A virtual screening and molecular dynamics simulations study.
    Erol I; Aksoydan B; Kantarcioglu I; Salmas RE; Durdagi S
    J Mol Graph Model; 2017 Jun; 74():193-202. PubMed ID: 28499269
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.