Detalles de la búsqueda
1.
Antiplatelet pyrazolopyridines derivatives: pharmacological, biochemical and toxicological characterization.
J Enzyme Inhib Med Chem;
31(6): 1591-601, 2016 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-27000933
2.
Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers Inhibitors.
Int J Mol Sci;
16(10): 23695-722, 2015 Oct 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-26457706
3.
Hologram QSAR models of a series of 6-arylquinazolin-4-amine inhibitors of a new Alzheimer's disease target: dual specificity tyrosine-phosphorylation-regulated kinase-1A enzyme.
Int J Mol Sci;
16(3): 5235-53, 2015 Mar 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-25756379
4.
Structural model of haptoglobin and its complex with the anticoagulant ecotin variants: structure-activity relationship study and analysis of interactions.
J Enzyme Inhib Med Chem;
29(2): 256-62, 2014 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-23477410
5.
Natural and Synthetic Coumarins as Potential Drug Candidates Against SARS-CoV-2/CoViD-19.
Curr Med Chem;
2024 Jan 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-38243979
6.
Development, validation and analysis of a human profurin 3D model using comparative modeling and molecular dynamics simulations.
J Biomol Struct Dyn;
: 1-19, 2023 Jul 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-37449759
7.
Molecular dynamics simulations of aqueous systems of inhibitor candidates for adenosine-5'-phosphosufate reductase.
J Biomol Struct Dyn;
41(6): 2466-2477, 2023 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-35100944
8.
DFT calculations of copper complexes mimicking superoxide dismutase and docking studies and molecular dynamics of the transition metal complex binding to serum albumin.
J Biomol Struct Dyn;
: 1-11, 2023 Sep 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-37753772
9.
Residue-ligand interaction energy (ReLIE) on a receptor-dependent 3D-QSAR analysis of S- and NH-DABOs as non-nucleoside reverse transcriptase inhibitors.
Molecules;
17(7): 7666-94, 2012 Jun 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-22732882
10.
Application of 4D-QSAR studies to a series of raloxifene analogs and design of potential selective estrogen receptor modulators.
Molecules;
17(6): 7415-39, 2012 Jun 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-22706372
11.
Hologram QSAR models of 4-[(diethylamino)methyl]-phenol inhibitors of acetyl/butyrylcholinesterase enzymes as potential anti-Alzheimer agents.
Molecules;
17(8): 9529-39, 2012 Aug 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-22878227
12.
Development of parameters compatible with the CHARMM36 force field for [Fe4S4]2+ clusters and molecular dynamics simulations of adenosine-5'-phosphosulfate reductase in GROMACS 2019.
J Biomol Struct Dyn;
40(8): 3481-3491, 2022 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-33183173
13.
Antileishmanial Activity of 4,8-Dimethoxynaphthalenyl Chalcones on Leishmania amazonensis.
Antibiotics (Basel);
11(10)2022 Oct 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-36290060
14.
Structure-function inferences based on molecular modeling, sequence-based methods and biological data analysis of snake venom lectins.
Toxicon;
48(6): 690-701, 2006 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-17046438
15.
Local intersection volume: a new 3D descriptor applied to develop a 3D-QSAR pharmacophore model for benzodiazepine receptor ligands.
Eur J Med Chem;
37(3): 219-29, 2002 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-11900866
16.
Hologram quantitative structure-activity relationship and comparative molecular field analysis studies within a series of tricyclic phthalimide HIV-1 integrase inhibitors.
Drug Des Devel Ther;
7: 953-61, 2013.
Artículo
en Inglés
| MEDLINE | ID: mdl-24039405
17.
Molecular dynamics simulations of peptide inhibitors complexed with Trypanosoma cruzi trypanothione reductase.
Chem Biol Drug Des;
80(4): 561-71, 2012 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-22702225
18.
Receptor-dependent 4D-QSAR analysis of peptidemimetic inhibitors of Trypanosoma cruzi trypanothione reductase with receptor-based alignment.
Chem Biol Drug Des;
79(5): 740-8, 2012 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-22269140
19.
Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimer's disease.
J Mol Model;
17(6): 1401-12, 2011 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-20844909
20.
Receptor-dependent (RD) 3D-QSAR approach of a series of benzylpiperidine inhibitors of human acetylcholinesterase (HuAChE).
Eur J Med Chem;
46(1): 39-51, 2011 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-21074294