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1.
Integrated Binary QSAR-Driven Virtual Screening and In Vitro Studies for Finding Novel hMAO-B-Selective Inhibitors.
J Chem Inf Model
; 60(8): 4047-4055, 2020 08 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-32672456
2.
Host-Guest Interactions between Candesartan and Its Prodrug Candesartan Cilexetil in Complex with 2-Hydroxypropyl-ß-cyclodextrin: On the Biological Potency for Angiotensin II Antagonism.
Mol Pharm
; 16(3): 1255-1271, 2019 03 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-30681344
3.
Reducing Virulence and Biofilm of Pseudomonas aeruginosa by Potential Quorum Sensing Inhibitor Carotenoid: Zeaxanthin.
Microb Ecol
; 74(2): 466-473, 2017 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-28255686
4.
Synthesis, biological activity and multiscale molecular modeling studies for coumaryl-carboxamide derivatives as selective carbonic anhydrase IX inhibitors.
J Enzyme Inhib Med Chem
; 32(1): 1042-1052, 2017 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-28776440
5.
Virtual drug repurposing study for the CGRPR identifies pentagastrin and leuprorelin as putative candidates.
J Mol Graph Model
; 116: 108254, 2022 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-35803082
6.
Molecular simulations reveal the impact of RAMP1 on ligand binding and dynamics of calcitonin gene-related peptide receptor (CGRPR) heterodimer.
Comput Biol Med
; 141: 105130, 2022 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-34923287
7.
Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS-CoV-2: A Combined in silico and inâ vitro Study.
Mol Inform
; 41(2): e2100062, 2022 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-34529322
8.
Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing.
Structure
; 29(12): 1382-1396.e6, 2021 12 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-34403647
9.
In silico characterization of adipokinetic hormone receptor and screening for pesticide candidates against stick insect, Carausius morosus.
J Mol Graph Model
; 101: 107720, 2020 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-32937277
10.
Current status of multiscale simulations on GPCRs.
Curr Opin Struct Biol
; 55: 93-103, 2019 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-31082696
11.
Oligomerization and cooperativity in GPCRs from the perspective of the angiotensin AT1 and dopamine D2 receptors.
Neurosci Lett
; 700: 30-37, 2019 05 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-29684528
12.
Application of Multiscale Simulation Tools on GPCRs. An Example with Angiotensin II Type 1 Receptor.
Methods Mol Biol
; 1824: 431-448, 2018.
Artículo
en Inglés
| MEDLINE | ID: mdl-30039423
13.
Proposing Novel MAO-B Hit Inhibitors Using Multidimensional Molecular Modeling Approaches and Application of Binary QSAR Models for Prediction of Their Therapeutic Activity, Pharmacokinetic and Toxicity Properties.
ACS Chem Neurosci
; 9(7): 1768-1782, 2018 07 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-29671581
14.
Structure-based design of hERG-neutral antihypertensive oxazalone and imidazolone derivatives.
J Mol Graph Model
; 79: 103-117, 2018 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-29156380
15.
Integration of multi-scale molecular modeling approaches with experiments for the in silico guided design and discovery of novel hERG-Neutral antihypertensive oxazalone and imidazolone derivatives and analysis of their potential restrictive effects on cell proliferation.
Eur J Med Chem
; 145: 273-290, 2018 Feb 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-29329002
16.
Structure-based design of hERG-neutral antihypertensive oxazalone and imidazolone derivatives.
J Mol Graph Model
; 77: 240-249, 2017 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-28957753
17.
Identification of novel serotonin reuptake inhibitors targeting central and allosteric binding sites: A virtual screening and molecular dynamics simulations study.
J Mol Graph Model
; 74: 193-202, 2017 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-28499269
18.
Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus Docking.
ACS Chem Neurosci
; 8(6): 1404-1415, 2017 06 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-28272861
19.
Biological Insights of the Dopaminergic Stabilizer ACR16 at the Binding Pocket of Dopamine D2 Receptor.
ACS Chem Neurosci
; 8(4): 826-836, 2017 04 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-28001043
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