| Nome |
# |
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Human dopamine transporter: the first implementation of a combined in silico/in vitro approach revealing the substrate and inhibitor specificities, file e27ce42c-a739-2581-e053-d805fe0acbaa
|
648
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|
BROAD SPECTRUM METALLO beta-LACTAMASES INHIBITORS: NEW TOOLS AGAINST CLINICALLY-RELEVANT CARBAPENEMASES, file a2376517-db0e-47da-b7e5-1c34ca81ce66
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487
|
|
The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery, file e27ce42f-1a8a-2581-e053-d805fe0acbaa
|
289
|
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Exploring Ligand Binding Domain Dynamics in the NRs Superfamily, file 939c8c63-5a01-4667-8c78-7698935dc07d
|
276
|
|
Strigolactones as broad-spectrum antivirals against β-coronaviruses through targeting SARS-CoV-2 Mpro, file 5a33bfc9-4e5f-41c7-b8c7-877c9def2780
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204
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In the search for new NLRP3 inhibitors: chemical modulation of the 1-(piperidin-4-yl)-1,3-dihydro-2 Hbenzo[d]imidazole-2-one scaffold, file 08889351-65f4-45f0-9414-657c773f233e
|
170
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Essential oils bearing specialized metabolites with potential hypoglycemic activity: a bio-guided fractionation approach driven by in vitro (porcine, human and fungal) α-amylase inhibition assays, file 86eb5ec3-ea42-45e8-9cff-30b3110e455e
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148
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Long period fiber grating working in reflection mode as valuable biosensing platform for the detection of drug resistant bacteria, file e27ce42c-8495-2581-e053-d805fe0acbaa
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135
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Virtual screening identifies broad-spectrum β-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases, file e27ce431-4063-2581-e053-d805fe0acbaa
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122
|
|
CO Rebinding Kinetics and Molecular Dynamics Simulations Highlight Dynamic Regulation of Internal Cavities in Human Cytoglobin, file e27ce42c-493f-2581-e053-d805fe0acbaa
|
119
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Computational and biological profile of boronic acids for the detection of bacterial serine- and metallo-beta-lactamases, file e27ce42c-8c77-2581-e053-d805fe0acbaa
|
91
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Interaction of human hemoglobin and semi-hemoglobins with the Staphylococcus aureus hemophore IsdB: a kinetic and mechanistic insight, file e27ce42e-d31d-2581-e053-d805fe0acbaa
|
89
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4-amino-1,2,4-triazole-3-thione as a promising scaffold for the inhibition of serine and metallo-β-lactamases, file e27ce42f-c5e8-2581-e053-d805fe0acbaa
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89
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|
Rational design of a user-friendly aptamer/peptide-based device for the detection of staphylococcus aureus, file e27ce431-4069-2581-e053-d805fe0acbaa
|
89
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A new approach for investigating protein flexibility based on Constraint Logic Programming. The first application in the case of the estrogen receptor, file e27ce42c-5e0f-2581-e053-d805fe0acbaa
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84
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Iron metabolism at the interface between host and pathogen: From nutritional immunity to antibacterial development, file e27ce430-1111-2581-e053-d805fe0acbaa
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79
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Chemical modulation of the 1-(Piperidin-4-yl)-1,3-dihydro-2h-benzo[d]imidazole-2-one scaffold as a novel NLRP3 inhibitor, file e27ce432-3ce7-2581-e053-d805fe0acbaa
|
77
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Strigolactone Analogs Are Promising Antiviral Agents for the Treatment of Human Cytomegalovirus Infection., file e27ce42f-cc88-2581-e053-d805fe0acbaa
|
66
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Lack of interaction of the fluorosurfactant C6O4 with human renal transporters: In vitro/in silico analysis, file 2f5d75dd-b79f-47cb-b2fa-8ce8319ec873
|
64
|
|
Isozyme-Specific Ligands for O-acetylserine sulfhydrylase, a Novel Antibiotic Target, file e27ce42c-6721-2581-e053-d805fe0acbaa
|
62
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Evaluation of Porcine and Aspergillus oryzae α-Amylases as Possible Model for the Human Enzyme, file 5edb15f4-4f92-475c-9795-1c10370e6bca
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60
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Multiple catalytic activities of human 17β-hydroxysteroid dehydrogenase type 7 respond differently to inhibitors., file e27ce42f-993b-2581-e053-d805fe0acbaa
|
56
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Label-free fiber optic optrode for the detection of class C beta-lactamases expressed by drug resistant bacteria, file e27ce42c-ad23-2581-e053-d805fe0acbaa
|
55
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Binding of androgen-and estrogen-like flavonoids to their cognate (Non)nuclear receptors: A comparison by computational prediction, file e27ce432-deb1-2581-e053-d805fe0acbaa
|
55
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|
Tuning the Hydrophobicity of a Mitochondria-Targeted NO Photodonor, file e27ce42c-bcef-2581-e053-d805fe0acbaa
|
54
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|
Can we exploit β-lactamases intrinsic dynamics for designing more effective inhibitors?, file e27ce431-4a0d-2581-e053-d805fe0acbaa
|
53
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|
Bound water at protein-protein interfaces: Partners, roles and hydrophobic bubbles as a conserved motif, file e27ce42c-a832-2581-e053-d805fe0acbaa
|
52
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|
Strigolactones, from Plants to Human Health: Achievements and Challenges, file e27ce432-6e5d-2581-e053-d805fe0acbaa
|
52
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|
New aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the hydroxytriazole scaffold, file e27ce435-3b91-2581-e053-d805fe0acbaa
|
50
|
|
Comparing Drug Images and Repurposing Drugs with BioGPS and FLAPdock: The Thymidylate Synthase Case, file e27ce42c-dfd9-2581-e053-d805fe0acbaa
|
48
|
|
Energetics of the protein-DNA-water interaction, file e27ce42c-84d5-2581-e053-d805fe0acbaa
|
45
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|
Repurposing the trypanosomatidic gsk kinetobox for the inhibition of parasitic pteridine and dihydrofolate reductases, file e27ce434-1910-2581-e053-d805fe0acbaa
|
42
|
|
A Pipeline to Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins, file e27ce42d-0bf4-2581-e053-d805fe0acbaa
|
38
|
|
The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery, file e27ce42c-5a7a-2581-e053-d805fe0acbaa
|
37
|
|
Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2, file e27ce42c-ad92-2581-e053-d805fe0acbaa
|
34
|
|
Targeting cystalysin, a virulence factor of Treponema denticola-supported periodontitis, file e27ce42d-1544-2581-e053-d805fe0acbaa
|
32
|
|
From Experiments to a Fast Easy-to-Use Computational Methodology to Predict Human Aldehyde Oxidase Selectivity and Metabolic Reactions, file e27ce433-5b65-2581-e053-d805fe0acbaa
|
31
|
|
Paracetamol-Galactose Conjugate: A Novel Prodrug for an Old Analgesic Drug, file e27ce435-98a8-2581-e053-d805fe0acbaa
|
29
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Indomethacin Inhibits Proliferation In Cells Harbouring PIK3CA Mutations, file e27ce42f-25c5-2581-e053-d805fe0acbaa
|
28
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Structure Activity Relationship of strigolactones via a novel, quantitative in planta bioassay, file e27ce432-5dc5-2581-e053-d805fe0acbaa
|
23
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|
Discovery of a novel 1,3,4-oxadiazol-2-one-based NLRP3 inhibitor as a pharmacological agent to mitigate cardiac and metabolic complications in an experimental model of diet-induced metaflammation, file dbbf1cec-92cb-4b59-a79b-a1e7780a8780
|
22
|
|
Strigolactones as antiviral drugs to inhibit Herpesvirus replication, file e27ce42e-92b3-2581-e053-d805fe0acbaa
|
22
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|
Fluorescent Nitric Oxide Photodonors Based on BODIPY and Rhodamine Antennae, file e27ce432-ebba-2581-e053-d805fe0acbaa
|
22
|
|
A generator of peroxynitrite activatable with red light, file e27ce432-66d7-2581-e053-d805fe0acbaa
|
20
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Strigolactones as broad-spectrum antivirals against β-coronaviruses through targeting the main protease Mpro, file 93237fc6-9590-4e0b-b493-b439f0066fc5
|
18
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|
Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction, file 4e51e48a-5339-4c2d-bcb4-4dce51e5dddf
|
16
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|
Strigolactone analogs are promising antiviral agents against Herpesviruses, file e27ce432-2b0d-2581-e053-d805fe0acbaa
|
16
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|
A structural homologue of the plant receptor D14 mediates responses to strigolactones in the fungal phytopathogen Cryphonectria parasitica, file e27ce435-8b86-2581-e053-d805fe0acbaa
|
16
|
|
Ligand migration through hemeprotein cavities: Insights from laser flash photolysis and molecular dynamics simulations, file e27ce42d-036a-2581-e053-d805fe0acbaa
|
15
|
|
Structure-based virtual screening for the discovery of novel inhibitors of New Delhi Metallo-beta-lactamase-1, file e27ce432-f140-2581-e053-d805fe0acbaa
|
15
|
|
Structural insight into the interaction of O-acetylserine sulfhydrylase with competitive, peptidic inhibitors by saturation transfer difference-NMR, file e27ce42d-1543-2581-e053-d805fe0acbaa
|
14
|
|
Molecular Dynamics and Machine Learning Give Insights on the Flexibility-Activity Relationships in Tyrosine Kinome, file fe8cc9b7-5bb8-4331-a353-c6f6a26583d5
|
14
|
|
Fluorescent Nitric Oxide Photodonors Based on BODIPY and Rhodamine Antennae, file e27ce42e-af49-2581-e053-d805fe0acbaa
|
12
|
|
Paracetamol-Galactose Conjugate: A Novel Prodrug for an Old Analgesic Drug, file e27ce42e-df97-2581-e053-d805fe0acbaa
|
12
|
|
A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics, file e27ce432-c0c0-2581-e053-d805fe0acbaa
|
12
|
|
Investigation into the Use of Encorafenib to Develop Potential PROTACs Directed against BRAFV600E Protein, file d8cded6f-e57e-4e8c-87da-877e19c5510e
|
11
|
|
Strigolactone Analogs Are Promising Antiviral Agents for the Treatment of Human Cytomegalovirus Infection, file e27ce432-fa6f-2581-e053-d805fe0acbaa
|
11
|
|
Strigolactones as broad-spectrum antivirals against ß-coronaviruses through targeting the main protease Mpro, file 50b2e168-1d22-4721-a7c2-fd8cce39167a
|
10
|
|
HINT, a code for understanding the interaction between biomolecules: a tribute to Donald J. Abraham, file a322738e-cb88-48f4-830c-3a76af636d9e
|
8
|
|
A Pipeline to Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins, file e27ce42c-5c4f-2581-e053-d805fe0acbaa
|
8
|
|
Strigolactone analogs are promising antiviral agents for the treatment of human cytomegalovirus infection, file e27ce432-db35-2581-e053-d805fe0acbaa
|
8
|
|
Folic Acid-Peptide Conjugates Combine Selective Cancer Cell Internalization with Thymidylate Synthase Dimer Interface Targeting, file e27ce432-f522-2581-e053-d805fe0acbaa
|
8
|
|
Fine tuning of the active site modulates specificity in the interaction of O-acetylserine sulfhydrylase isozymes with serine acetyltransferase, file e27ce42c-5cbf-2581-e053-d805fe0acbaa
|
7
|
|
Cryo-EM undiscloses structural and mechanistic details on iron hijacking by Staphylococcus aureus: An insight into the interaction of IsdB hemophore with human hemoglobin, file 8857b9d2-5e3b-4ded-b2fb-7f8eabec9fff
|
6
|
|
Structure-guided optimization of 3-hydroxybenzoisoxazole derivatives as inhibitors of Aldo-keto reductase 1C3 (AKR1C3) to target prostate cancer, file 95bb6e43-8fbf-4e81-8b56-6ed88d7a749f
|
6
|
|
Recent advances in the synthesis of analogues of phytohormones strigolactones with ring-closing metathesis as a key step, file e27ce42c-7f6c-2581-e053-d805fe0acbaa
|
6
|
|
Multiple catalytic activities of human 17β-hydroxysteroid dehydrogenase type 7 respond differently to inhibitors., file e27ce42f-017f-2581-e053-d805fe0acbaa
|
6
|
|
Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network, file 5891188b-dcbb-4924-936b-bcd2f43359d9
|
5
|
|
N-[1,3-Dialkyl(aryl)-2-oxoimidazolidin-4-ylidene]-aryl(alkyl)sulphonamides as Novel Selective Human Cannabinoid Type 2 Receptor (hCB2R) Ligands; Insights into the Mechanism of Receptor Activation/Deactivation, file e260b6d2-2b05-4664-b2f5-644d7b2e365f
|
5
|
|
Structure Activity Relationship of strigolactones via a novel, quantitative in planta bioassay, file e27ce42c-ac06-2581-e053-d805fe0acbaa
|
5
|
|
Fluorescent Nitric Oxide Photodonors Based on BODIPY and Rhodamine Antennae, file e27ce42e-a491-2581-e053-d805fe0acbaa
|
5
|
|
Comparing Drug Images and Repurposing Drugs with BioGPS and FLAPdock: The Thymidylate Synthase Case, file e27ce42c-73ed-2581-e053-d805fe0acbaa
|
4
|
|
Ligand migration through hemeprotein cavities: Insights from laser flash photolysis and molecular dynamics simulations, file e27ce42c-80ef-2581-e053-d805fe0acbaa
|
4
|
|
The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery, file e27ce42c-9d1d-2581-e053-d805fe0acbaa
|
4
|
|
Antiherpetic Activity of a Root Exudate from Solanum lycopersicum [*Valentina Dell'Oste, Marco Blangetti co-corresponding authors; † Greta Bajetto, Davide Arnodo co-first authors], file f2e61f1a-3b1b-4528-9f3e-b79896f136ea
|
4
|
|
A community effort in SARS-CoV-2 drug discovery, file 4ce93cf4-ba26-4163-b0af-31048d420b2a
|
3
|
|
The EU’s Per- and Polyfluoroalkyl Substances (PFAS) Ban: A Case of Policy over Science, file 925fe2a0-54be-4584-bdd0-fa6af748a123
|
3
|
|
Targeting cystalysin, a virulence factor of Treponema denticola-supported periodontitis, file e27ce42c-6bef-2581-e053-d805fe0acbaa
|
3
|
|
Structural insight into the interaction of O-acetylserine sulfhydrylase with competitive, peptidic inhibitors by saturation transfer difference-NMR, file e27ce42c-a834-2581-e053-d805fe0acbaa
|
3
|
|
Tuning the Hydrophobicity of a Mitochondria-Targeted NO Photodonor, file e27ce42c-fa2c-2581-e053-d805fe0acbaa
|
3
|
|
New aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the hydroxytriazole scaffold, file e27ce435-3998-2581-e053-d805fe0acbaa
|
3
|
|
NLRP3 monomer functional dynamics: From the effects of allosteric binding to implications for drug design, file 627f5829-1cdf-4147-8da2-1e385d1dfbd8
|
2
|
|
Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta -Lactamases and Synergistic Activity on
Resistant Bacteria, file 7cb2c1bb-e4c6-4082-9833-e6a555fd4c89
|
2
|
|
HYDROXYLATED HETEROCYCLES AS BIOISOSTERES OF THE CARBOXYLIC FUNCTION: DESIGN OF NEW AKR1C3 INHIBITORS ACTIVE IN PROSTATE CANCER, file deffeefd-18ce-465e-8214-ab55208f9682
|
2
|
|
Theoretical calculations of the catalytic triad in short-chain alcohol dehydrogenases/reductases, file e27ce42c-4516-2581-e053-d805fe0acbaa
|
2
|
|
Energy-based prediction of amino acid-nucleotide base recognition, file e27ce42c-6c62-2581-e053-d805fe0acbaa
|
2
|
|
Comparing Drug Images and Repurposing Drugs with BioGPS and FLAPdock: The Thymidylate Synthase Case, file e27ce42c-6c65-2581-e053-d805fe0acbaa
|
2
|
|
FADB: A food additive molecular database for in silico screening in food toxicology, file e27ce42c-754b-2581-e053-d805fe0acbaa
|
2
|
|
Ligand migration through hemeprotein cavities: Insights from laser flash photolysis and molecular dynamics simulations, file e27ce42c-8016-2581-e053-d805fe0acbaa
|
2
|
|
A novel small-molecule inhibitor of the human papillomavirus E6-p53 interaction that reactivates p53 function and blocks cancer cells growth, file e27ce42e-f8c9-2581-e053-d805fe0acbaa
|
2
|
|
Structure Activity Relationship of strigolactones via a novel, quantitative in planta bioassay, file e27ce431-9a68-2581-e053-d805fe0acbaa
|
2
|
|
Paracetamol-Galactose Conjugate: A Novel Prodrug for an Old Analgesic Drug, file e27ce434-e75c-2581-e053-d805fe0acbaa
|
2
|
|
Strigolactones as Broad-Spectrum Antivirals against β-Coronaviruses through Targeting the Main Protease Mpro, file b53a22d6-3553-46f5-b2b2-2c016099545c
|
1
|
|
Decoding the Structural Basis For Carbapenem Hydrolysis By Class A β-lactamases: Fishing For A Pharmacophore, file e27ce42b-a8cb-2581-e053-d805fe0acbaa
|
1
|
|
A novel Bim-BH3-derived Bcl-XL inhibitor: Biochemical characterization, in vitro, in vivo and ex-vivo anti-leukemic activity, file e27ce42c-5c50-2581-e053-d805fe0acbaa
|
1
|
|
From Experiments to a Fast Easy-to-Use Computational Methodology to Predict Human Aldehyde Oxidase Selectivity and Metabolic Reactions, file e27ce42c-6491-2581-e053-d805fe0acbaa
|
1
|
|
Oxygen and nitric oxide rebinding kinetics in nonsymbiotic hemoglobin AHb1 from Arabidopsis thaliana, file e27ce42c-76d5-2581-e053-d805fe0acbaa
|
1
|
|
Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description, file e27ce42c-7a67-2581-e053-d805fe0acbaa
|
1
|
|
Expanding the chemical space of human serine racemase inhibitors, file e27ce42c-7a69-2581-e053-d805fe0acbaa
|
1
|
|
Unintended consequences? Water molecules at biological and crystallographic protein-protein interfaces, file e27ce42c-7ad2-2581-e053-d805fe0acbaa
|
1
|
| Totale |
4.687 |