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Dataset results
131 results for “Molecular docking”
Fig. 1 in Study of two isoforms of lipoxygenase by kinetic assays, docking and molecular dynamics of a specialised metabolite isolated from the aerial portion of Lithrea caustica (Anacardiaceae) and its synthetic analogs
Fig. 1. Basic structure of urushiol.
data for the article In-Silico Exploration of Acyclovir Derivatives: Potential Therapeutic Candidates Against COVID-19 Through Molecular Docking Studies
<p>Docking and Binding result as picture </p>
Data from: Spectroscopic and molecular docking studies reveal binding characteristics of nazartinib (EGF816) to human serum albumin
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Systematic transcriptome and molecular docking analyses reveals that Cirsium japonicum mitigates allergic nasal inflammation through regulation of NRF2-mediated mucin production in an allergic rhiniti
GEO Series GSE246623. Mus musculus. 15 samples. Type: Expression profiling by high throughput sequencing.
Study of Retinoic Acid-Induced Osteoarthritis: Integrating RNA-sequencing, Network Pharmacology, Molecular Docking, and Experimental Validation
GEO Series GSE298569. Rattus norvegicus. 6 samples. Type: Expression profiling by high throughput sequencing.
Effect of Terpenes from Poria Cocos: Verification of Therapeutic Modes of Action for Alzheimer’s Disease using Molecular Docking, Drug-induced Transcriptomes and Diffusion Network [SW1783]
GEO Series GSE232868. Homo sapiens. 21 samples. Type: Expression profiling by high throughput sequencing.
Identification of immune-related genes and small-molecule drugs in hypertension-induced left ventricular hypertrophy based on machine learning algorithms and molecular docking
GEO Series GSE261273. Mus musculus. 24 samples. Type: Expression profiling by high throughput sequencing.
Molecular Docking and Virtual Screening of 716 Candidate Natural Bioactive Compounds Against Spike Receptor-Binding Domain of Coronavirus reveals Octahydroeuclein as possible inhibitor
<p>the data of study shows a possible drug candidate for COVID-19</p>
Figure 4 from: Alamsyah RM, Satari MH, Pintauli S, Iskandar S (2024) Molecular docking study of ginger (Zingiber officinale) on Immunoglobulin A for smoking cessation. Pharmacia 71: 1-6. https://doi.org/10.3897/pharmacia.71.e116751
Figure 4 Solvent-Accessible Surface Area (SASA) human secretory immunoglobulin A.
Figure 3 from: Alamsyah RM, Satari MH, Pintauli S, Iskandar S (2024) Molecular docking study of ginger (Zingiber officinale) on Immunoglobulin A for smoking cessation. Pharmacia 71: 1-6. https://doi.org/10.3897/pharmacia.71.e116751
Figure 3 RMSF of human secretory immunoglobulin A.
Figure 2 from: Alamsyah RM, Satari MH, Pintauli S, Iskandar S (2024) Molecular docking study of ginger (Zingiber officinale) on Immunoglobulin A for smoking cessation. Pharmacia 71: 1-6. https://doi.org/10.3897/pharmacia.71.e116751
Figure 2 RMSD of human secretory immunoglobulin A.
Dataset for "Identification of Potential inhibitors of the SARS-CoV2 NSP13 Helicase via Structure-Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations"
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Figure 1 from: Todorova N, Rangelov M, Dincheva I, Badjakov I, Enchev V, Markova N (2022) Potential of hydroxybenzoic acids from Graptopetalum paraguayense for inhibiting of herpes simplex virus DNA polymerase – metabolome profiling, molecular docking and quantum-chemical analysis. Pharmacia 69(1): 113-123. https://doi.org/10.3897/pharmacia.69.e79467
Figure 1 Graptopetalum paraguayense E. Walther.
Figure 4 from: Todorova N, Rangelov M, Dincheva I, Badjakov I, Enchev V, Markova N (2022) Potential of hydroxybenzoic acids from Graptopetalum paraguayense for inhibiting of herpes simplex virus DNA polymerase – metabolome profiling, molecular docking and quantum-chemical analysis. Pharmacia 69(1): 113-123. https://doi.org/10.3897/pharmacia.69.e79467
Figure 4 Fitting of phenolic acids in the DNA polymerase pocket.
Figure 3 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 3 Structure of naturally occurring coumarins 13–37 reported possessing antiviral activity.
Figure 2 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 2 Structure of some coumarin drugs 4–13.
Figure 1 from: Shoman ME, Abd El-Hafeez AA, Khobrani M, Assiri AA, Al Thagfan SS, Othman EM, Ibrahim ARN (2022) Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase. Pharmacia 69(1): 211-226. https://doi.org/10.3897/pharmacia.69.e77021
Figure 1 Structure of Aminocoumarin antibiotics Novobiocin, Clorobiocin, and Coumermycin.
Figure 2 from: Albratty M, Thangavel N, Chandrasekaran B, Meraya AM, Alhazmi HA, Muthumanickam S, Boomi P, Bhagavan NB, Saleh SF (2024) Benchmarking docking, density functional theory and molecular dynamics studies to assess the aldose reductase inhibitory potential of Trigonella foenum-graecum compounds for managing diabetes-associated complications. Pharmacia 71: 1-10. https://doi.org/10.3897/pharmacia.71.e118949
Figure 2 Benchmarking docking binding energy scores distribution: (a) AutoDock, (b) AutoDock Vina.
Data for: Molecular docking simulation of FMP or N-FMP and FAPα
<p><span>The data proves that a longer self-immolative linker of FMP improves the probe responsivity toward FAPα. To uncover the underlying mechanism, theoretical molecular docking simulation is further carried out to elucidate the different FAPα responsivity towards FMP and N-FMP by MolAICal 1.3.</span><span> The X-ray crystal structure of FAPα from the Protein Data Bank (PDB code 1Z68) is used. 3D structures of FMP and N-FMP are obtained and energetically optimized by a ChemDraw 3D software. After molecular docking, FMP presents a strong hydrogen bond between the peptide substrate of the probe and FAPα residues at the site of Val540, Ser548, Gln547, Gly542, and Ser546 in the active pocket. By contrast, N-FMP shows relatively weak hydrogen bond interaction with only one site of FAPα at the Gln547 residue in the active pocket. The theoretical simulations indicate that the higher affinity of FAPα towards FMP and thus promotes the enzymatic cleavage efficiency relative to N-FMP, which is consistent well with the experimental results. Therefore, both theoretical simulations and experimental results confirm that FMP with the longer self-immolative linker has</span> <span>superior enzymatic kinetics for FAPα. </span></p>
Three-step docking by WIPI2, ATG16L1 and ATG3 delivers LC3 to the phagophore: Molecular dynamics simulation data
<p>Atomistic molecular dynamics simulation data set accompanying manuscript "Three-step docking by WIPI2, ATG16L1 and ATG3 delivers LC3 to the phagophore".</p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.