Detalhe da pesquisa
1.
All-Atom Simulations Reveal the Intricacies of Signal Transduction upon Binding of the HLA-E Ligand to the Transmembrane Inhibitory CD94/NKG2A Receptor.
J Chem Inf Model
; 63(11): 3486-3499, 2023 06 12.
Artigo
Inglês
| MEDLINE | ID: mdl-37207294
2.
Catalytic Mechanism of ATP Hydrolysis in the ATPase Domain of Human DNA Topoisomerase IIα.
J Chem Inf Model
; 62(16): 3896-3909, 2022 08 22.
Artigo
Inglês
| MEDLINE | ID: mdl-35948041
3.
Computational Insights into ß-Carboline Inhibition of Monoamine Oxidase A.
Molecules
; 27(19)2022 Oct 09.
Artigo
Inglês
| MEDLINE | ID: mdl-36235246
4.
All-Atom Simulations Reveal a Key Interaction Network in the HLA-E/NKG2A/CD94 Immune Complex Fine-Tuned by the Nonameric Peptide.
J Chem Inf Model
; 61(7): 3593-3603, 2021 07 26.
Artigo
Inglês
| MEDLINE | ID: mdl-34196180
5.
Nonameric Peptide Orchestrates Signal Transduction in the Activating HLA-E/NKG2C/CD94 Immune Complex as Revealed by All-Atom Simulations.
Int J Mol Sci
; 22(13)2021 Jun 22.
Artigo
Inglês
| MEDLINE | ID: mdl-34206395
6.
Evaluation of Firefly and Renilla Luciferase Inhibition in Reporter-Gene Assays: A Case of Isoflavonoids.
Int J Mol Sci
; 22(13)2021 Jun 28.
Artigo
Inglês
| MEDLINE | ID: mdl-34203212
7.
Dynophore-Based Approach in Virtual Screening: A Case of Human DNA Topoisomerase IIα.
Int J Mol Sci
; 22(24)2021 Dec 15.
Artigo
Inglês
| MEDLINE | ID: mdl-34948269
8.
Substituted 4,5'-Bithiazoles as Catalytic Inhibitors of Human DNA Topoisomerase IIα.
J Chem Inf Model
; 60(7): 3662-3678, 2020 07 27.
Artigo
Inglês
| MEDLINE | ID: mdl-32484690
9.
Design and synthesis of 3,5-substituted 1,2,4-oxadiazoles as catalytic inhibitors of human DNA topoisomerase IIα.
Bioorg Chem
; 99: 103828, 2020 06.
Artigo
Inglês
| MEDLINE | ID: mdl-32315896
10.
Structural Analysis and Dynamic Processes of the Transmembrane Segment Inside Different Micellar Environments-Implications for the TM4 Fragment of the Bilitranslocase Protein.
Int J Mol Sci
; 20(17)2019 Aug 26.
Artigo
Inglês
| MEDLINE | ID: mdl-31454948
11.
Discovery of (phenylureido)piperidinyl benzamides as prospective inhibitors of bacterial autolysin E from Staphylococcus aureus.
J Enzyme Inhib Med Chem
; 33(1): 1239-1247, 2018 Dec.
Artigo
Inglês
| MEDLINE | ID: mdl-30141354
12.
In Silico Discovery of a Substituted 6-Methoxy-quinalidine with Leishmanicidal Activity in Leishmania infantum.
Molecules
; 23(4)2018 Mar 27.
Artigo
Inglês
| MEDLINE | ID: mdl-29584709
13.
Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC-MurF): experimental and computational characterization.
J Comput Aided Mol Des
; 29(6): 541-60, 2015 Jun.
Artigo
Inglês
| MEDLINE | ID: mdl-25851408
14.
4,6-Substituted-1,3,5-triazin-2(1H)-ones as monocyclic catalytic inhibitors of human DNA topoisomerase IIα targeting the ATP binding site.
Bioorg Med Chem
; 23(15): 4218-4229, 2015 Aug 01.
Artigo
Inglês
| MEDLINE | ID: mdl-26183545
15.
From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors.
Bioorg Med Chem
; 23(20): 6725-32, 2015 Oct 15.
Artigo
Inglês
| MEDLINE | ID: mdl-26395057
16.
Structural elucidation of transmembrane transporter protein bilitranslocase: conformational analysis of the second transmembrane region TM2 by molecular dynamics and NMR spectroscopy.
Biochim Biophys Acta
; 1828(11): 2609-19, 2013 Nov.
Artigo
Inglês
| MEDLINE | ID: mdl-23774522
17.
Monocyclic 4-amino-6-(phenylamino)-1,3,5-triazines as inhibitors of human DNA topoisomerase IIα.
Bioorg Med Chem Lett
; 24(24): 5762-5768, 2014 Dec 15.
Artigo
Inglês
| MEDLINE | ID: mdl-25453816
18.
Inhibitor design strategy based on an enzyme structural flexibility: a case of bacterial MurD ligase.
J Chem Inf Model
; 54(5): 1451-66, 2014 May 27.
Artigo
Inglês
| MEDLINE | ID: mdl-24724969
19.
Benzene-1,3-dicarboxylic acid 2,5-dimethylpyrrole derivatives as multiple inhibitors of bacterial Mur ligases (MurC-MurF).
Bioorg Med Chem
; 22(15): 4124-34, 2014 Aug 01.
Artigo
Inglês
| MEDLINE | ID: mdl-24953950
20.
Molecular choreography: Unveiling the dynamic landscape of type IIA DNA topoisomerases before T-segment passage through all-atom simulations.
Int J Biol Macromol
; 269(Pt 2): 131991, 2024 Jun.
Artigo
Inglês
| MEDLINE | ID: mdl-38714283