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Journal Abstract Search

236 related items for PubMed ID: 30582283

  • 21. Targeting protein tyrosine phosphatase to unravel possible inhibitors for Streptococcus pneumoniae using molecular docking, molecular dynamics simulations coupled with free energy calculations.
    Zaman Z, Khan S, Nouroz F, Farooq U, Urooj A.
    Life Sci; 2021 Jan 01; 264():118621. PubMed ID: 33164832
    [Abstract] [Full Text] [Related]

  • 22. Chemical analogue based drug design for cancer treatment targeting PI3K: integrating machine learning and molecular modeling.
    Bazuhair MA, Alghamdi AA, Baothman O, Afzal M, Alzarea SI, Imam F, Moglad E, Altayb HN.
    Mol Divers; 2024 Aug 01; 28(4):2345-2364. PubMed ID: 39154146
    [Abstract] [Full Text] [Related]

  • 23. Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: a molecular simulation study.
    Xie T, Yu J, Fu W, Wang Z, Xu L, Chang S, Wang E, Zhu F, Zeng S, Kang Y, Hou T.
    Phys Chem Chem Phys; 2019 Jun 28; 21(24):12931-12947. PubMed ID: 31165133
    [Abstract] [Full Text] [Related]

  • 24. Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study.
    Wang X, Pan P, Li Y, Li D, Hou T.
    Mol Biosyst; 2014 May 28; 10(5):1196-210. PubMed ID: 24647611
    [Abstract] [Full Text] [Related]

  • 25. In-Silico molecular docking and simulation studies on novel chalcone and flavone hybrid derivatives with 1, 2, 3-triazole linkage as vital inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase.
    Thillainayagam M, Malathi K, Ramaiah S.
    J Biomol Struct Dyn; 2018 Nov 28; 36(15):3993-4009. PubMed ID: 29132266
    [Abstract] [Full Text] [Related]

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  • 28. Anticancer compound XL765 as PI3K/mTOR dual inhibitor: A structural insight into the inhibitory mechanism using computational approaches.
    Rehan M.
    PLoS One; 2019 Nov 28; 14(6):e0219180. PubMed ID: 31247018
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  • 30. Hybrid Receptor-Bound/MM-GBSA-Per-residue Energy-Based Pharmacophore Modelling: Enhanced Approach for Identification of Selective LTA4H Inhibitors as Potential Anti-inflammatory Drugs.
    Appiah-Kubi P, Soliman M.
    Cell Biochem Biophys; 2017 Mar 28; 75(1):35-48. PubMed ID: 27914004
    [Abstract] [Full Text] [Related]

  • 31. Identification of novel Plasmodium falciparum PI4KB inhibitors as potential anti-malarial drugs: Homology modeling, molecular docking and molecular dynamics simulations.
    Ibrahim MAA, Abdelrahman AHM, Hassan AMA.
    Comput Biol Chem; 2019 Jun 28; 80():79-89. PubMed ID: 30928871
    [Abstract] [Full Text] [Related]

  • 32. Importance of protein flexibility on molecular recognition: modeling binding mechanisms of aminopyrazine inhibitors to Nek2.
    Tang X, Wang Z, Lei T, Zhou W, Chang S, Li D.
    Phys Chem Chem Phys; 2018 Feb 21; 20(8):5591-5605. PubMed ID: 29270587
    [Abstract] [Full Text] [Related]

  • 33. Computational study reveals substituted benzimidazole derivatives' binding selectivity to PI3Kδ and PI3Kγ.
    Zhang NN, Bai X, Zhao SS, Zheng XM, Tang L, Yang SG, Zhang JQ.
    J Mol Model; 2022 Apr 19; 28(5):123. PubMed ID: 35438328
    [Abstract] [Full Text] [Related]

  • 34. Virtual screening of small molecules databases for discovery of novel PARP-1 inhibitors: combination of in silico and in vitro studies.
    Ekhteiari Salmas R, Unlu A, Bektaş M, Yurtsever M, Mestanoglu M, Durdagi S.
    J Biomol Struct Dyn; 2017 Jul 19; 35(9):1899-1915. PubMed ID: 27315035
    [Abstract] [Full Text] [Related]

  • 35. Computational determination of binding structures and free energies of glucose 6-phosphate dehydrogenase with novel steroid inhibitors.
    Zhao ZB, Liu Y, Yao Y.
    J Mol Graph Model; 2014 Jun 19; 51():168-72. PubMed ID: 24929815
    [Abstract] [Full Text] [Related]

  • 36. Targeting phosphatidylinositol 3-kinase gamma (PI3Kγ): Discovery and development of its selective inhibitors.
    Zhu J, Li K, Yu L, Chen Y, Cai Y, Jin J, Hou T.
    Med Res Rev; 2021 May 19; 41(3):1599-1621. PubMed ID: 33300614
    [Abstract] [Full Text] [Related]

  • 37. Mapping the underlying mechanisms of fibrinogen benzothiazole drug interactions using computational and experimental approaches.
    González-Durruthy M, Scanavachi G, Rial R, Liu Z, Cordeiro MNDS, Itri R, Ruso JM.
    Int J Biol Macromol; 2020 Nov 15; 163():730-744. PubMed ID: 32653381
    [Abstract] [Full Text] [Related]

  • 38. Molecular Dynamics Exploration of Selectivity of Dual Inhibitors 5M7, 65X, and 65Z toward Fatty Acid Binding Proteins 4 and 5.
    Yan F, Liu X, Zhang S, Su J, Zhang Q, Chen J.
    Int J Mol Sci; 2018 Aug 23; 19(9):. PubMed ID: 30142969
    [Abstract] [Full Text] [Related]

  • 39. Design, Synthesis and Biological Evaluation of Novel Benzothiazole Derivatives as Selective PI3Kβ Inhibitors.
    Cao S, Cao R, Liu X, Luo X, Zhong W.
    Molecules; 2016 Jul 02; 21(7):. PubMed ID: 27384552
    [Abstract] [Full Text] [Related]

  • 40. Quantum polarized ligand docking investigation to understand the significance of protonation states in histone deacetylase inhibitors.
    Kalyaanamoorthy S, Chen YP.
    J Mol Graph Model; 2013 Jul 02; 44():44-53. PubMed ID: 23732305
    [Abstract] [Full Text] [Related]

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