Detalhe da pesquisa
1.
Second generation of pyrimidin-quinolone hybrids obtained from virtual screening acting as sphingosine kinase 1 inhibitors and potential anticancer agents.
Bioorg Chem
; 144: 107112, 2024 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-38237390
2.
Evaluating the conformational space of the active site of D2 dopamine receptor. Scope and limitations of the standard docking methods.
J Comput Chem
; 43(19): 1298-1312, 2022 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-35638694
3.
Targeting Protein Pockets with Halogen Bonds: The Role of the Halogen Environment.
J Chem Inf Model
; 62(24): 6494-6507, 2022 12 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-36044012
4.
Covalence and π-electron delocalization influence on hydrogen bonds in proton transfer process of o-hydroxy aryl Schiff bases: A combined NMR and QTAIM analysis.
J Chem Phys
; 155(5): 054307, 2021 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34364326
5.
Conformational and electronic study of dopamine interacting with the D2 dopamine receptor.
J Comput Chem
; 41(21): 1898-1911, 2020 08 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32511790
6.
Hydroxynaphthalenecarboxamides and substituted piperazinylpropandiols, two new series of BRAF inhibitors. A theoretical and experimental study.
Bioorg Chem
; 103: 104145, 2020 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-32801082
7.
Searching new structural scaffolds for BRAF inhibitors. An integrative study using theoretical and experimental techniques.
Bioorg Chem
; 91: 103125, 2019 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31401373
8.
Molecular modeling study of dihydrofolate reductase inhibitors. Molecular dynamics simulations, quantum mechanical calculations, and experimental corroboration.
J Chem Inf Model
; 53(8): 2018-32, 2013 Aug 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-23834278
9.
The anti-snake activity of Nectandra angustifolia flavonoids on phospholipase A2: In vitro and in silico evaluation.
J Ethnopharmacol
; 302(Pt A): 115889, 2023 Feb 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36334817
10.
Searching the "biologically relevant"conformation of dopamine: a computational approach.
J Chem Inf Model
; 52(1): 99-112, 2012 Jan 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-22146008
11.
Strength and nature of hydrogen bonding interactions in mono- and di-hydrated formamide complexes.
J Phys Chem A
; 115(18): 4701-10, 2011 May 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-21506592
12.
Bifunctional hydrogen bonds in monohydrated cycloether complexes.
J Phys Chem A
; 114(8): 2855-63, 2010 Mar 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-20136161
13.
Combining Charge Density Analysis with Machine Learning Tools To Investigate the Cruzain Inhibition Mechanism.
ACS Omega
; 4(22): 19582-19594, 2019 Nov 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-31788588
14.
Flap-site Fragment Restores Back Wild-type Behaviour in Resistant Form of HIV Protease.
Mol Inform
; 37(12): e1800053, 2018 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30051611
15.
New small-size peptides modulators of the exosite of BACE1 obtained from a structure-based design.
J Biomol Struct Dyn
; 35(2): 413-426, 2017 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-26813690
16.
Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor.
J Mol Model
; 23(9): 273, 2017 Sep 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-28866777
17.
An integrative study to identify novel scaffolds for sphingosine kinase 1 inhibitors.
Eur J Med Chem
; 139: 461-481, 2017 Oct 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-28822281
18.
Pentameric models as alternative molecular targets for the design of new antiaggregant agents.
Curr Protein Pept Sci
; 17(2): 156-68, 2016.
Artigo
em Inglês
| MEDLINE | ID: mdl-26521954
19.
3-Chlorotyramine Acting as Ligand of the D2 Dopamine Receptor. Molecular Modeling, Synthesis and D2 Receptor Affinity.
Mol Inform
; 34(1): 28-43, 2015 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-27490860
20.
Physical meaning of the QTAIM topological parameters in hydrogen bonding.
J Mol Model
; 20(11): 2510, 2014 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-25367044