These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

170 related articles for article (PubMed ID: 34985081)

  • 1. Binding mechanism of inhibitors to SARS-CoV-2 main protease deciphered by multiple replica molecular dynamics simulations.
    Liang S; Liu X; Zhang S; Li M; Zhang Q; Chen J
    Phys Chem Chem Phys; 2022 Jan; 24(3):1743-1759. PubMed ID: 34985081
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Deciphering the binding mechanism of inhibitors of the SARS-CoV-2 main protease through multiple replica accelerated molecular dynamics simulations and free energy landscapes.
    Li M; Liu X; Zhang S; Liang S; Zhang Q; Chen J
    Phys Chem Chem Phys; 2022 Sep; 24(36):22129-22143. PubMed ID: 36082845
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach.
    Bhowmick S; Saha A; Osman SM; Alasmary FA; Almutairi TM; Islam MA
    Mol Divers; 2021 Aug; 25(3):1979-1997. PubMed ID: 33844135
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease.
    Gahlawat A; Kumar N; Kumar R; Sandhu H; Singh IP; Singh S; Sjöstedt A; Garg P
    J Chem Inf Model; 2020 Dec; 60(12):5781-5793. PubMed ID: 32687345
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Exploring epigenetic drugs as potential inhibitors of SARS-CoV-2 main protease: a docking and MD simulation study.
    Uzuner U; Akkus E; Kocak A; Çelik Uzuner S
    J Biomol Struct Dyn; 2024 Aug; 42(13):6892-6903. PubMed ID: 37458994
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Theoretical insights into the binding interaction of Nirmatrelvir with SARS-CoV-2 Mpro mutants (C145A and C145S): MD simulations and binding free-energy calculation to understand drug resistance.
    Purohit P; Panda M; Muya JT; Bandyopadhyay P; Meher BR
    J Biomol Struct Dyn; 2024 Oct; 42(17):8865-8884. PubMed ID: 37599474
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Computational study on peptidomimetic inhibitors against SARS-CoV-2 main protease.
    Somboon T; Mahalapbutr P; Sanachai K; Maitarad P; Lee VS; Hannongbua S; Rungrotmongkol T
    J Mol Liq; 2021 Jan; 322():114999. PubMed ID: 33518853
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CL
    Liu WS; Li HG; Ding CH; Zhang HX; Wang RR; Li JQ
    Aging (Albany NY); 2021 Mar; 13(5):6258-6272. PubMed ID: 33678621
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Exploring the Binding Mechanism of PF-07321332 SARS-CoV-2 Protease Inhibitor through Molecular Dynamics and Binding Free Energy Simulations.
    Ahmad B; Batool M; Ain QU; Kim MS; Choi S
    Int J Mol Sci; 2021 Aug; 22(17):. PubMed ID: 34502033
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations.
    Noroozi Tiyoula F; Aryapour H
    PLoS One; 2022; 17(2):e0263251. PubMed ID: 35139108
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Blue Biotechnology: Computational Screening of
    Ibrahim MAA; Abdelrahman AHM; Atia MAM; Mohamed TA; Moustafa MF; Hakami AR; Khalifa SAM; Alhumaydhi FA; Alrumaihi F; Abidi SH; Allemailem KS; Efferth T; Soliman ME; Paré PW; El-Seedi HR; Hegazy MF
    Mar Drugs; 2021 Jul; 19(7):. PubMed ID: 34356816
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Targeted design of drug binding sites in the main protease of SARS-CoV-2 reveals potential signatures of adaptation.
    Padhi AK; Tripathi T
    Biochem Biophys Res Commun; 2021 May; 555():147-153. PubMed ID: 33813274
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Expedited Approach toward the Rational Design of Noncovalent SARS-CoV-2 Main Protease Inhibitors.
    Kitamura N; Sacco MD; Ma C; Hu Y; Townsend JA; Meng X; Zhang F; Zhang X; Ba M; Szeto T; Kukuljac A; Marty MT; Schultz D; Cherry S; Xiang Y; Chen Y; Wang J
    J Med Chem; 2022 Feb; 65(4):2848-2865. PubMed ID: 33891389
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Comparative Antiviral Efficacy of Viral Protease Inhibitors against the Novel SARS-CoV-2 In Vitro.
    Zhang L; Liu J; Cao R; Xu M; Wu Y; Shang W; Wang X; Zhang H; Jiang X; Sun Y; Hu H; Li Y; Zou G; Zhang M; Zhao L; Li W; Guo X; Zhuang X; Yang XL; Shi ZL; Deng F; Hu Z; Xiao G; Wang M; Zhong W
    Virol Sin; 2020 Dec; 35(6):776-784. PubMed ID: 32910347
    [TBL] [Abstract][Full Text] [Related]  

  • 15. In silico Study to Evaluate the Antiviral Activity of Novel Structures against 3C-like Protease of Novel Coronavirus (COVID-19) and SARS-CoV.
    Chunduru K; Sankhe R; Begum F; Sodum N; Kumar N; Kishore A; Shenoy RR; Rao CM; Saravu K
    Med Chem; 2021; 17(4):380-395. PubMed ID: 32720605
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Novel cyclohexanone compound as a potential ligand against SARS-CoV-2 main-protease.
    Basu S; Veeraraghavan B; Ramaiah S; Anbarasu A
    Microb Pathog; 2020 Dec; 149():104546. PubMed ID: 33011363
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Virtual screening and structure-based 3D pharmacophore approach to identify small-molecule inhibitors of SARS-CoV-2 M
    Elseginy SA
    J Biomol Struct Dyn; 2022; 40(24):13658-13674. PubMed ID: 34676801
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Molecular Mechanism of the Non-Covalent Orally Targeted SARS-CoV-2 M
    Xiong D; Zhao X; Luo S; Zhang JZH; Duan L
    J Phys Chem Lett; 2022 Sep; 13(38):8893-8901. PubMed ID: 36126063
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Repurposing simeprevir, calpain inhibitor IV and a cathepsin F inhibitor against SARS-CoV-2 and insights into their interactions with M
    J A; Francis D; C S S; K G A; C S; Variyar EJ
    J Biomol Struct Dyn; 2022 Jan; 40(1):325-336. PubMed ID: 32873185
    [TBL] [Abstract][Full Text] [Related]  

  • 20. An Updated Review on SARS-CoV-2 Main Proteinase (M
    Sabbah DA; Hajjo R; Bardaweel SK; Zhong HA
    Curr Top Med Chem; 2021; 21(6):442-460. PubMed ID: 33292134
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.