 Molecular Docking Simulation
"Molecular Docking Simulation" is a descriptor in the National Library of Medicine's controlled vocabulary thesaurus,
MeSH (Medical Subject Headings). Descriptors are arranged in a hierarchical structure,
which enables searching at various levels of specificity.
A computer simulation technique that is used to model the interaction between two molecules. Typically the docking simulation measures the interactions of a small molecule or ligand with a part of a larger molecule such as a protein.
| Descriptor ID |
D062105
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| MeSH Number(s) |
E05.599.595.249 L01.224.160.249
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| Concept/Terms |
Molecular Docking Simulation- Molecular Docking Simulation
- Docking Simulation, Molecular
- Docking Simulations, Molecular
- Simulation, Molecular Docking
- Simulations, Molecular Docking
- Molecular Docking Simulations
Molecular Docking Analysis- Molecular Docking Analysis
- Analyses, Molecular Docking
- Analysis, Molecular Docking
- Docking Analyses, Molecular
- Docking Analysis, Molecular
- Molecular Docking Analyses
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Below are MeSH descriptors whose meaning is more general than "Molecular Docking Simulation".
Below are MeSH descriptors whose meaning is more specific than "Molecular Docking Simulation".
This graph shows the total number of publications written about "Molecular Docking Simulation" by people in this website by year, and whether "Molecular Docking Simulation" was a major or minor topic of these publications.
To see the data from this visualization as text, click here.
| Year | Major Topic | Minor Topic | Total |
|---|
| 2012 | 2 | 5 | 7 | | 2013 | 0 | 4 | 4 | | 2014 | 0 | 7 | 7 | | 2015 | 1 | 7 | 8 | | 2016 | 1 | 6 | 7 | | 2017 | 0 | 5 | 5 | | 2018 | 1 | 7 | 8 | | 2019 | 0 | 5 | 5 | | 2020 | 1 | 5 | 6 | | 2021 | 0 | 7 | 7 | | 2022 | 0 | 6 | 6 | | 2023 | 0 | 1 | 1 |
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Below are the most recent publications written about "Molecular Docking Simulation" by people in Profiles.
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Huynh TN, Shukla S, Reigan P, Parker R. Identification of PARN nuclease activity inhibitors by computational-based docking and high-throughput screening. Sci Rep. 2023 03 31; 13(1):5244.
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El-Khouly OA, Henen MA, El-Sayed MA, El-Messery SM. Design, synthesis and computational study of new benzofuran hybrids as dual PI3K/VEGFR2 inhibitors targeting cancer. Sci Rep. 2022 Oct 12; 12(1):17104.
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Nashaat S, Henen MA, El-Messery SM, Eisa H. New Benzimidazoles Targeting Breast Cancer: Synthesis, Pin1 Inhibition, 2D NMR Binding, and Computational Studies. Molecules. 2022 Aug 17; 27(16).
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Wang Y, Tan L, Jiao K, Xue C, Tang Q, Jiang S, Ren Y, Chen H, El-Aziz TMA, Abdelazeem KNM, Yu Y, Zhao F, Zhu MX, Cao Z. Scutellarein attenuates atopic dermatitis by selectively inhibiting transient receptor potential vanilloid 3 channels. Br J Pharmacol. 2022 10; 179(20):4792-4808.
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Hicks EG, Kandel SE, Lampe JN. Identification of Aloe-derived natural products as prospective lead scaffolds for SARS-CoV-2 main protease (Mpro) inhibitors. Bioorg Med Chem Lett. 2022 06 15; 66:128732.
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Goel K, Serban KA. The multifaceted protease-anti-protease imbalance in COVID-19. EBioMedicine. 2022 04; 78:103973.
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Pareek A, Kumar R, Mudgal R, Neetu N, Sharma M, Kumar P, Tomar S. Alphavirus antivirals targeting RNA-dependent RNA polymerase domain of nsP4 divulged using surface plasmon resonance. FEBS J. 2022 08; 289(16):4901-4924.
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Showers WM, Leach SM, Kechris K, Strong M. Longitudinal analysis of SARS-CoV-2 spike and RNA-dependent RNA polymerase protein sequences reveals the emergence and geographic distribution of diverse mutations. Infect Genet Evol. 2022 01; 97:105153.
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Wahid AA, Dunphy RW, Macpherson A, Gibson BG, Kulik L, Whale K, Back C, Hallam TM, Alkhawaja B, Martin RL, Meschede I, Laabei M, Lawson ADG, Holers VM, Watts AG, Crennell SJ, Harris CL, Marchbank KJ, van den Elsen JMH. Insights Into the Structure-Function Relationships of Dimeric C3d Fragments. Front Immunol. 2021; 12:714055.
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Gummidi L, Kerru N, Ebenezer O, Awolade P, Sanni O, Islam MS, Singh P. Multicomponent reaction for the synthesis of new 1,3,4-thiadiazole-thiazolidine-4-one molecular hybrids as promising antidiabetic agents through a-glucosidase and a-amylase inhibition. Bioorg Chem. 2021 10; 115:105210.
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