Works matching DE "PROTEIN-ligand interactions"
Results: 1042
Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects.
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- Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-57136-7
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- Article
Computational Drug Design Approaches for the Identification of Novel Antidiabetic Compounds from Natural Resources through Molecular Docking, ADMET, and Toxicological Studies.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 1057, doi. 10.1007/s12013-024-01540-1
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- Article
Molecular Modeling Studies of Similar Molecules to Selective Estrogen Receptor Degrader Elacestrant as Inhibitors of SARS-COV-2.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 741, doi. 10.1007/s12013-024-01506-3
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- Article
Exploring the Anticancer Potential of Furanpydone A: A Computational Study on its Inhibition of MTHFD2 Across Diverse Cancer Cell Lines.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 437, doi. 10.1007/s12013-024-01474-8
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- Article
Molecular screening and dynamics simulation reveal potential phytocompounds in Swertia chirayita targeting the UspA1 protein of Moraxella catarrhalis for COPD therapy.
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- PLoS ONE, 2025, v. 20, n. 2, p. 1, doi. 10.1371/journal.pone.0316275
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- Article
Investigating the link between microplastic exposure (benzyl butyl phthalate) and neurodegenerative diseases using high-performance computational toxicology.
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- Toxicology Research, 2025, v. 14, n. 1, p. 1, doi. 10.1093/toxres/tfae211
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- Article
Multi-targeted benzylpiperidine–isatin hybrids: Design, synthesis, biological and in silico evaluation as monoamine oxidases and acetylcholinesterase inhibitors for neurodegenerative disease therapies.
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- Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00588-2
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- Article
Elucidating the molecular docking and binding dynamics of aptamers with spike proteins across SARS-CoV-2 variants of concern.
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- Frontiers in Microbiology, 2025, p. 1, doi. 10.3389/fmicb.2025.1503890
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Innovative Design, Synthesis, and In Silico Evaluation of Bis-Ureido Substituted Antipyrine Derivatives: Molecular Modeling and ADME Insights.
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- Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2025, v. 15, n. 1, p. 264, doi. 10.21597/jist.1591716
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- Article
Feature Reviews in Medicinal Chemistry.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 260, doi. 10.3390/ph18020260
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- Article
透骨消痛胶囊异病同治关节炎 : 网络药理学, 分子对接及分子动力学模拟分析.
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- Chinese Journal of Tissue Engineering Research / Zhongguo Zuzhi Gongcheng Yanjiu, 2025, v. 29, n. 24, p. 5093, doi. 10.12307/2025.729
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- Article
Correction: Zhao et al. Fasciola gigantica Recombinant Abelson Tyrosine Protein Kinase (r Fg Abl) Regulates Various Functions of Buffalo Peripheral Blood Mononuclear Cells. Animals 2025, 15 , 179.
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- 2025
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- Correction Notice
Extraction, GC-MS analysis, cytotoxic, anti-inflammatory and anticancer potential of Cannabis sativa female flower; in vitro , in vivo and in silico.
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- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1546062
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- Article
Preparation of Acetylcholinesterase Inhibitory Peptides from Yellowfin Tuna Pancreas Using Moderate Ultrasound-Assisted Enzymatic Hydrolysis.
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- Marine Drugs, 2025, v. 23, n. 2, p. 75, doi. 10.3390/md23020075
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- Article
In Silico Identification of Potential Clovibactin-like Antibiotics Binding to Unique Cell Wall Precursors in Diverse Gram-Positive Bacterial Strains.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1724, doi. 10.3390/ijms26041724
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- Article
Discovery of Novel Pyridin-2-yl Urea Inhibitors Targeting ASK1 Kinase and Its Binding Mode by Absolute Protein–Ligand Binding Free Energy Calculations.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1527, doi. 10.3390/ijms26041527
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- Article
Biosynthesis of a Novel Ginsenoside with High Anticancer Activity by Recombinant UDP-Glycosyltransferase and Characterization of Its Biological Properties.
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- Molecules, 2025, v. 30, n. 4, p. 898, doi. 10.3390/molecules30040898
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- Article
Identifying Inhibitor-SARS-CoV2-3CL pro Binding Mechanism Through Molecular Docking, GaMD Simulations, Correlation Network Analysis and MM-GBSA Calculations.
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- Molecules, 2025, v. 30, n. 4, p. 805, doi. 10.3390/molecules30040805
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- Article
Unveiling the antiviral inhibitory activity of ebselen and ebsulfur derivatives on SARS-CoV-2 using machine learning-based QSAR, LB-PaCS-MD, and experimental assay.
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- Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-91235-1
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- Article
Detecting Protein‐Ligand Interactions with Nitroxide Based Paramagnetic Cosolutes.
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- Chemistry - A European Journal, 2024, v. 30, n. 18, p. 1, doi. 10.1002/chem.202303570
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- Article
Alkyne Activation in the Diversity Oriented Synthesis of sp<sup>2</sup>‐Rich Scaffolds: A Biased Library Approach for Targeting Polynucleotides (DNA/RNA).
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- Chemistry - A European Journal, 2022, v. 28, n. 71, p. 1, doi. 10.1002/chem.202201925
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- Article
Frontispiz: Water Networks Repopulate Protein–Ligand Interfaces with Temperature.
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- Angewandte Chemie, 2022, v. 134, n. 31, p. 1, doi. 10.1002/ange.202283162
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- Article
Water Networks Repopulate Protein–Ligand Interfaces with Temperature.
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- Angewandte Chemie, 2022, v. 134, n. 31, p. 1, doi. 10.1002/ange.202112919
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- Article
Binding of Natural Peptide Ligands to the Neuropeptide Y<sub>5</sub> Receptor.
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- Angewandte Chemie, 2022, v. 134, n. 5, p. 1, doi. 10.1002/ange.202108738
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- Article
Multiplexed Small‐Molecule‐Ligand Binding Assays by Affinity Labeling and DNA Sequence Analysis**.
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- Angewandte Chemie, 2022, v. 134, n. 3, p. 1, doi. 10.1002/ange.202113515
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- Article
Modulating the Efficacy of Carbonic Anhydrase Inhibitors through Fluorine Substitution.
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- Angewandte Chemie, 2021, v. 133, n. 43, p. 23252, doi. 10.1002/ange.202103211
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- Article
Intracellular Protein–Drug Interactions Probed by Direct Mass Spectrometry of Cell Lysates.
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- Angewandte Chemie, 2021, v. 133, n. 36, p. 19789, doi. 10.1002/ange.202104947
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- Article
High‐Throughput Quality Control Assay for the Solid‐Phase Synthesis of DNA‐Encoded Libraries of Macrocycles**.
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- Angewandte Chemie, 2021, v. 133, n. 21, p. 12090, doi. 10.1002/ange.202100230
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- Article
Berichtigung: Compact, Polyvalent Mannose Quantum Dots as Sensitive, Ratiometric FRET Probes for Multivalent Protein–Ligand Interactions.
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- Angewandte Chemie, 2020, v. 132, n. 46, p. 20447, doi. 10.1002/ange.202012905
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- Article
Titelbild: PI by NMR: Probing CH–π Interactions in Protein–Ligand Complexes by NMR Spectroscopy (Angew. Chem. 35/2020).
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- Angewandte Chemie, 2020, v. 132, n. 35, p. 14805, doi. 10.1002/ange.202009454
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- Article
PI by NMR: Probing CH–π Interactions in Protein–Ligand Complexes by NMR Spectroscopy.
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- Angewandte Chemie, 2020, v. 132, n. 35, p. 14971, doi. 10.1002/ange.202003732
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- Article
Simultaneous Detection of Diverse Glycoligand-Receptor Recognitions Using a Single-Excitation, Dual-Emission Graphene Composite.
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- Advanced Functional Materials, 2015, v. 25, n. 23, p. 3483, doi. 10.1002/adfm.201500448
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- Article
The Use of Amphipols for Solution NMR Studies of Membrane Proteins: Advantages and Constraints as Compared to Other Solubilizing Media.
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- Journal of Membrane Biology, 2014, v. 247, n. 9/10, p. 827, doi. 10.1007/s00232-014-9654-z
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- Article
Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning.
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- Communications Chemistry, 2020, v. 3, n. 1, p. 1, doi. 10.1038/s42004-020-0261-x
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- Article
An investigation of structural stability in protein-ligand complexes reveals the balance between order and disorder.
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- Communications Chemistry, 2019, v. 2, n. 1, p. N.PAG, doi. 10.1038/s42004-019-0205-5
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- Article
In silico and in vitro evaluation of the anti-virulence potential of patuletin, a natural methoxy flavone, against Pseudomonas aeruginosa.
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- PeerJ, 2024, p. 1, doi. 10.7717/peerj.16826
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- Article
Identification and functional characterization of a α-glucosidase from Bacillus tequelensis BD69 expressed in bacterial and yeast heterologous systems.
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- PeerJ, 2020, p. 1, doi. 10.7717/peerj.8792
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- Article
Comprehensive classification of the plant non-specific lipid transfer protein superfamily towards its sequence-structure-function analysis.
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- PeerJ, 2019, p. 1, doi. 10.7717/peerj.7504
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- Article
One Pot Synthesis, Crystal Structure, Hirshfeld Studies, Docking Simulation and Antimicrobial Efficacy Assay of New Fused/Substituted Pyrazolinyl–Thiazolidinyl–Indolone Triheterocyclic Hybrid Scaffolds.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 8, p. 5112, doi. 10.1080/10406638.2023.2261585
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- Article
Investigation of Molecular Structure, Topological and Molecular Docking Studies of a Novel Anticancer Drug Pacritinib.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 7, p. 4388, doi. 10.1080/10406638.2023.2249575
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- Article
Spectral Elucidations and Molecular Docking Analysis of Hydrogen Bonded Coordination Metal Complex Cadmium Nicotinate Using DFT Method.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 6, p. 4009, doi. 10.1080/10406638.2023.2244629
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- Article
Spectroscopic, Computational, Molecular Docking and Dynamics Simulations Studies of 4-Amino-3-hydroxyNaphthalene-1-Sulfonic Acid (ANSA).
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 6, p. 3787, doi. 10.1080/10406638.2023.2239981
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- Article
Exploration of Experimental, Theoretical, Molecular Docking, and Electronic Excitation Studies of Carboxylate-Appended (2-Pyridyl)Alkylamine Ligand<sup>†</sup>.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 4, p. 2802, doi. 10.1080/10406638.2023.2224490
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- Article
Synthesis, Reactivity Properties, Experimental and Computational Analysis of Sulfathiazole-4-Nitrobenzoic Acid: An Antimicrobial Agent.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 4, p. 2475, doi. 10.1080/10406638.2023.2217991
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- Article
Synthesis, computational study and biological evaluation of 9-acridinyl and 1-coumarinyl-1,2,3-triazole-4-yl derivatives as topoisomerase II inhibitors.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2022, v. 37, n. 1, p. 502, doi. 10.1080/14756366.2021.2021898
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- Article
Multi-stage structure-based virtual screening approach towards identification of potential SARS-CoV-2 NSP13 helicase inhibitors.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2022, v. 37, n. 1, p. 563, doi. 10.1080/14756366.2021.2022659
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- Article
Identification of novel CDK2 inhibitors by a multistage virtual screening method based on SVM, pharmacophore and docking model.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2020, v. 35, n. 1, p. 235, doi. 10.1080/14756366.2019.1693702
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- Article
Computational screening of chalcones acting against topoisomerase IIα and their cytotoxicity towards cancer cell lines.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2019, v. 34, n. 1, p. 134, doi. 10.1080/14756366.2018.1507029
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- Article
Pred-binding: large-scale protein–ligand binding affinity prediction.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2016, v. 31, n. 6, p. 1443, doi. 10.3109/14756366.2016.1144594
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- Article
Reliability analysis and optimization of the consensus docking approach for the development of virtual screening studies.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2016, v. 31, p. 167, doi. 10.1080/14756366.2016.1193736
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- Article