Detalhe da pesquisa
1.
The catalytic effects of a thiazolium salt in the oxa-Diels-Alder reaction between benzaldehyde and Danishefsky's diene: a molecular electron density theory study.
Org Biomol Chem
; 19(42): 9306-9317, 2021 Nov 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-34651154
2.
New benzimidazolequinones as trypanosomicidal agents.
Bioorg Chem
; 111: 104823, 2021 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-33798844
3.
Development of Computational Approaches with a Fragment-Based Drug Design Strategy: In Silico Hsp90 Inhibitors Discovery.
Int J Mol Sci
; 22(24)2021 Dec 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-34948022
4.
Structure-Activity Relationships Based on 3D-QSAR CoMFA/CoMSIA and Design of Aryloxypropanol-Amine Agonists with Selectivity for the Human ß3-Adrenergic Receptor and Anti-Obesity and Anti-Diabetic Profiles.
Molecules
; 23(5)2018 May 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-29772697
5.
2D-QSAR and 3D-QSAR/CoMSIA Studies on a Series of (R)-2-((2-(1H-Indol-2-yl)ethyl)amino)-1-Phenylethan-1-ol with Human ß3-Adrenergic Activity.
Molecules
; 22(3)2017 Mar 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28273884
6.
Synthesis and biological characterization of new aryloxyindole-4,9-diones as potent trypanosomicidal agents.
Bioorg Med Chem Lett
; 24(16): 3919-22, 2014 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-25008454
7.
Theoretical study on the molecular mechanism of the [5 + 2] vs. [4 + 2] cyclization mediated by Lewis acid in the quinone system.
Org Biomol Chem
; 11(48): 8357-65, 2013 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24170110
8.
Bond Fukui functions as descriptor of the electron density reorganization in π conjugated systems.
J Org Chem
; 77(1): 90-5, 2012 Jan 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-22126265
9.
On the catalytic effect of water in the intramolecular DielsAlder reaction of quinone systems: a theoretical study.
Molecules
; 17(11): 13687-703, 2012 Nov 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-23169266
10.
Identification of the naphthoquinone derivative inhibitors binding site in heat shock protein 90: an induced-fit docking, molecular dynamics and 3D-QSAR study.
J Biomol Struct Dyn
; 39(16): 5977-5987, 2021 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-32799638
11.
Quantitative characterization of group electrophilicity and nucleophilicity for intramolecular Diels-Alder reactions.
Org Biomol Chem
; 8(16): 3678-83, 2010 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-20526483
12.
Ion-Ion Repulsions and Charge-Shielding Effects Dominate the Permeation Mechanism through the OmpF Porin Channel.
J Phys Chem B
; 123(1): 86-94, 2019 01 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-30516981
13.
State of the art of Smo antagonists for cancer therapy: advances in the target receptor and new ligand structures.
Future Med Chem
; 11(6): 617-638, 2019 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-30912670
14.
Experimental and Theoretical Approaches in the Study of Phenanthroline-Tetrahydroquinolines for Alzheimer's Disease.
ChemistryOpen
; 8(5): 627-636, 2019 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-31139552
15.
Combined molecular modelling and 3D-QSAR study for understanding the inhibition of NQO1 by heterocyclic quinone derivatives.
Chem Biol Drug Des
; 91(1): 29-38, 2018 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28643389
16.
Structural analysis and molecular docking of trypanocidal aryloxy-quinones in trypanothione and glutathione reductases: a comparison with biochemical data.
J Biomol Struct Dyn
; 35(8): 1785-1803, 2017 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-27232454
17.
Multiscale Treatment for the Molecular Mechanism of a Diels-Alder Reaction in Solution: A QM/MM-MD Study.
J Chem Theory Comput
; 12(10): 4735-4742, 2016 Oct 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-27640742
18.
Microbial transformation of marine halogenated sesquiterpenes.
Nat Prod Commun
; 5(12): 1859-64, 2010 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-21299107
19.
An unusual halogenated meroditerpenoid from Stypopodium flabelliforme: studies by NMR spectroscopic and computational methods.
Phytochemistry
; 70(10): 1315-20, 2009 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-19698963
20.
Antioxidant properties and free radical-scavenging reactivity of a family of hydroxynaphthalenones and dihydroxyanthracenones.
Bioorg Med Chem
; 15(22): 7058-65, 2007 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-17845855