Detalhe da pesquisa
1.
Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents.
J Chem Inf Model;
63(4): 1301-1312, 2023 02 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36762429
2.
Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations.
J Chem Inf Model;
63(9): 2842-2856, 2023 05 08.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37053454
3.
Molecular Determinants of EphA2 and EphB2 Antagonism Enable the Design of Ligands with Improved Selectivity.
J Chem Inf Model;
63(21): 6900-6911, 2023 11 13.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37910792
4.
Free-Energy Simulations Support a Lipophilic Binding Route for Melatonin Receptors.
J Chem Inf Model;
62(1): 210-222, 2022 01 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34932329
5.
Mechanistic Modeling of Monoglyceride Lipase Covalent Modification Elucidates the Role of Leaving Group Expulsion and Discriminates Inhibitors with High and Low Potency.
J Chem Inf Model;
62(11): 2771-2787, 2022 06 13.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35580195
6.
Different roles for the acyl chain and the amine leaving group in the substrate selectivity of N-Acylethanolamine acid amidase.
J Enzyme Inhib Med Chem;
36(1): 1411-1423, 2021 Dec.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34256657
7.
Analysis of ADAM12-Mediated Ephrin-A1 Cleavage and Its Biological Functions.
Int J Mol Sci;
22(5)2021 Mar 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33804570
8.
New classes of potent heparanase inhibitors from ligand-based virtual screening.
J Enzyme Inhib Med Chem;
35(1): 1685-1696, 2020 Dec.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32907434
9.
N-tert-butyloxycarbonyl-Phe-Leu-Phe-Leu-Phe (BOC2) inhibits the angiogenic activity of heparin-binding growth factors.
Angiogenesis;
21(1): 47-59, 2018 02.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29030736
10.
Theoretical Model of EphA2-Ephrin A1 Inhibition.
Molecules;
23(7)2018 Jul 11.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29997324
11.
Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8.
J Chem Inf Model;
57(2): 159-169, 2017 02 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28080056
12.
Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and Return.
Chemistry;
22(24): 8048-52, 2016 Jun 06.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27139720
13.
Pushing the boundaries of vinylogous reactivity: catalytic enantioselective mukaiyama aldol reactions of highly unsaturated 2-silyloxyindoles.
Chemistry;
21(17): 6433-42, 2015 Apr 20.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25735832
14.
Quantum mechanics/molecular mechanics modeling of covalent addition between EGFR-cysteine 797 and N-(4-anilinoquinazolin-6-yl) acrylamide.
J Chem Inf Model;
55(3): 589-99, 2015 Mar 23.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25658136
15.
Comparative Analysis of Virtual Screening Approaches in the Search for Novel EphA2 Receptor Antagonists.
Molecules;
20(9): 17132-51, 2015 Sep 17.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26393553
16.
Combining ligand- and structure-based approaches for the discovery of new inhibitors of the EPHA2-ephrin-A1 interaction.
J Chem Inf Model;
54(10): 2621-6, 2014 Oct 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25289483
17.
Synthesis and characterization of new bivalent agents as melatonin- and histamine H3-ligands.
Int J Mol Sci;
15(9): 16114-33, 2014 Sep 12.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25222552
18.
Drug discovery: In silico dry data can bypass biological wet data?
Br J Pharmacol;
181(3): 340-344, 2024 02.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37872106
19.
Targeting metabolic adaptive responses induced by glucose starvation inhibits cell proliferation and enhances cell death in osimertinib-resistant non-small cell lung cancer (NSCLC) cell lines.
Biochem Pharmacol;
: 116161, 2024 Mar 24.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38522556
20.
Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2.
Commun Chem;
7(1): 15, 2024 Jan 18.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38238420