Detalhe da pesquisa
1.
Combined computational and experimental study about the incorporation of phosphorus into the structure of graphene oxide.
Phys Chem Chem Phys
; 25(9): 6927-6943, 2023 Mar 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36805087
2.
Are the current commercially available oximes capable of reactivating acetylcholinesterase inhibited by the nerve agents of the A-series?
Arch Toxicol
; 96(9): 2559-2572, 2022 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-35666269
3.
Biodegradation of Organophosphorus Compounds Predicted by Enzymatic Process Using Molecular Modelling and Observed in Soil Samples Through Analytical Techniques and Microbiological Analysis: A Comparison.
Molecules
; 25(1)2019 Dec 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31878010
4.
Molecular Modeling and In Vitro Studies of a Neutral Oxime as a Potential Reactivator for Acetylcholinesterase Inhibited by Paraoxon.
Molecules
; 23(11)2018 Nov 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30424582
5.
Evidence of ternary complex formation in Trypanosoma cruzi trans-sialidase catalysis.
J Biol Chem
; 289(1): 423-36, 2014 Jan 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-24194520
6.
Molecular modeling studies of the structural, electronic, and UV absorption properties of benzophenone derivatives.
J Phys Chem A
; 116(45): 10927-33, 2012 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-22934788
7.
Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19.
J Mol Model
; 28(12): 380, 2022 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36342543
8.
Improved Protocol for the Selection of Structures from Molecular Dynamics of Organic Systems in Solution: The Value of Investigating Different Wavelet Families.
J Chem Theory Comput
; 18(10): 5810-5818, 2022 Oct 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-36103405
9.
Docking and molecular dynamics studies of potential new leads against DBL3x derived from chondroitin sulfate A (CSA): a new approach for the treatment of malaria.
J Biomol Struct Dyn
; 40(18): 8384-8393, 2022 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-33860724
10.
Identification of novel potential ricin inhibitors by virtual screening, molecular docking, molecular dynamics and MM-PBSA calculations: a drug repurposing approach.
J Biomol Struct Dyn
; 40(12): 5309-5319, 2022 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-33410376
11.
Theoretical assessment of the performances of commercial oximes on the reactivation of acetylcholinesterase inhibited by the nerve agent A-242 (novichok).
Food Chem Toxicol
; 165: 113084, 2022 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-35489467
12.
A new class of mechanism-based inhibitors for Trypanosoma cruzi trans-sialidase and their influence on parasite virulence.
Glycobiology
; 20(8): 1034-45, 2010 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-20466651
13.
Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase.
J Biomol Struct Dyn
; 34(12): 2632-2642, 2016 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-26612005
14.
Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis.
Eur J Med Chem
; 91: 63-71, 2015 Feb 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-24985033
15.
Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox.
Eur J Med Chem
; 91: 72-90, 2015 Feb 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-25458183
16.
Structure-based design and biological profile of (E)-N-(4-Nitrobenzylidene)-2-naphthohydrazide, a novel small molecule inhibitor of IκB kinase-ß.
Eur J Med Chem
; 46(4): 1245-53, 2011 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-21334796