Detalles de la búsqueda
1.
Evaluation of Urtica dioica Phytochemicals against Therapeutic Targets of Allergic Rhinitis Using Computational Studies.
Molecules
; 29(8)2024 Apr 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-38675586
2.
Interactions of a boron-containing levodopa derivative on D2 dopamine receptor and its effects in a Parkinson disease model.
J Biol Inorg Chem
; 27(1): 121-131, 2022 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-34806120
3.
Molecular Basis of Inhibitory Mechanism of Naltrexone and Its Metabolites through Structural and Energetic Analyses.
Molecules
; 27(15)2022 Aug 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-35956868
4.
Microsecond MD Simulations to Explore the Structural and Energetic Differences between the Human RXRα-PPARγ vs. RXRα-PPARγ-DNA.
Molecules
; 27(18)2022 Sep 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-36144514
5.
131I-C19 Iodide Radioisotope and Synthetic I-C19 Compounds as K-Ras4B-PDE6δ Inhibitors: A Novel Approach against Colorectal Cancer-Biological Characterization, Biokinetics and Dosimetry.
Molecules
; 27(17)2022 Aug 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-36080216
6.
Exploring the inhibitory activity of valproic acid against the HDAC family using an MMGBSA approach.
J Comput Aided Mol Des
; 34(8): 857-878, 2020 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-32180123
7.
Dissecting the molecular recognition of dual lapatinib derivatives for EGFR/HER2.
J Comput Aided Mol Des
; 34(3): 293-303, 2020 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-31828486
8.
Impact of tetramerization on the ligand recognition of N1 influenza neuraminidase via MMGBSA approach.
Biopolymers
; 110(5): e23251, 2019 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-30589081
9.
Molecular mechanism of the association and dissociation of Deltarasin from the heterodimeric KRas4B-PDEδ complex.
Biopolymers
; 110(11): e23333, 2019 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-31568570
10.
Cell-based assays and molecular dynamics analysis of a boron-containing agonist with different profiles of binding to human and guinea pig beta2 adrenoceptors.
Eur Biophys J
; 48(1): 83-97, 2019 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-30386878
11.
KRas4B-PDE6δ complex stabilization by small molecules obtained by virtual screening affects Ras signaling in pancreatic cancer.
BMC Cancer
; 18(1): 1299, 2018 Dec 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-30594165
12.
The small organic molecule C19 binds and strengthens the KRAS4b-PDEδ complex and inhibits growth of colorectal cancer cells in vitro and in vivo.
BMC Cancer
; 18(1): 1056, 2018 Nov 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-30382908
13.
Exploring the conformational and binding properties of unphosphorylated/phosphorylated monomeric and trimeric Bcl-2 through docking and molecular dynamics simulations.
Biopolymers
; 105(7): 393-413, 2016 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-27016043
14.
Targeting quorum sensing by designing azoline derivatives to inhibit the N-hexanoyl homoserine lactone-receptor CviR: Synthesis as well as biological and theoretical evaluations.
Bioorg Med Chem
; 23(24): 7565-77, 2015 Dec 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-26654469
15.
Binding free energy calculations between bovine ß-lactoglobulin and four fatty acids using the MMGBSA method.
Biopolymers
; 101(10): 1010-8, 2014 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-24619557
16.
Ligand entry into the calyx of ß-lactoglobulin.
Biopolymers
; 101(7): 744-57, 2014 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-24865819
17.
Seeking potential anticonvulsant agents that target GABAA receptors using experimental and theoretical procedures.
J Comput Aided Mol Des
; 28(12): 1217-32, 2014 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-25298123
18.
Evaluation of structural and thermodynamic insight of ERß with DPN and derivatives through MMGBSA/MMPBSA methods.
Steroids
; 201: 109334, 2024 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-37949336
19.
Unveiling the Mechanisms of EGCG-p53 Interactions through Molecular Dynamics Simulations.
ACS Omega
; 9(18): 20066-20085, 2024 May 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-38737068
20.
Determining Structural Changes for Ligand Recognition between Human and Rat Phosphorylated BACE1 in Silico and Its Phosphorylation by GSK3ß at Thr252 by in Vitro Studies.
ACS Chem Neurosci
; 15(3): 629-644, 2024 02 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-38227464