Detalles de la búsqueda
1.
Rationalising the retro-Diels-Alder fragmentation pattern of viscutins using electrospray interface-tandem mass spectrometry coupled to theoretical modelling.
Rapid Commun Mass Spectrom
; 37(15): e9592, 2023 Aug 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-37408087
2.
New Insights into the (A)Synchronicity of Diels-Alder Reactions: A Theoretical Study Based on the Reaction Force Analysis and Atomic Resolution of Energy Derivatives.
Molecules
; 27(5)2022 Feb 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-35268648
3.
Insights into the Dynamics and Binding of Two Polyprotein Substrate Cleavage Points in the Context of the SARS-CoV-2 Main and Papain-like Proteases.
Molecules
; 27(23)2022 Nov 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-36500348
4.
Force Field Parameters for Fe2+4S2-4 Clusters of Dihydropyrimidine Dehydrogenase, the 5-Fluorouracil Cancer Drug Deactivation Protein: A Step towards In Silico Pharmacogenomics Studies.
Molecules
; 26(10)2021 May 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-34069161
5.
Synthesis and anti-parasitic activity of N-benzylated phosphoramidate Mg2+-chelating ligands.
Bioorg Chem
; 105: 104280, 2020 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-33152647
6.
Synthesis and anti-parasitic activity of achiral N-benzylated phosphoramidic acid derivatives.
Bioorg Chem
; 101: 103947, 2020 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-32559578
7.
Establishing Computational Approaches Towards Identifying Malarial Allosteric Modulators: A Case Study of Plasmodium falciparum Hsp70s.
Int J Mol Sci
; 20(22)2019 Nov 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-31717270
8.
Synthetic analogues of the marine bisindole deoxytopsentin: potent selective inhibitors of MRSA pyruvate kinase.
J Nat Prod
; 78(3): 355-62, 2015 Mar 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-25372480
9.
A Computational Study of Green Tea Extracts and their Derivatives as Potential Inhibitors for Squalene Monooxygenase.
Med Chem
; 2024 Apr 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-38584555
10.
Inhibitory effects of selected cannabinoids against dipeptidyl peptidase IV, an enzyme linked to type 2 diabetes.
Heliyon
; 10(1): e23289, 2024 Jan 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-38169946
11.
Exploring DOXP-reductoisomerase binding limits using phosphonated N-aryl and N-heteroarylcarboxamides as DXR inhibitors.
Bioorg Med Chem
; 21(14): 4332-41, 2013 Jul 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-23735832
12.
The formation of 2,2,4-trimethyl-2,3-dihydro-1H-1,5-benzodiazepine from 1,2-diaminobenzene in the presence of acetone.
Molecules
; 18(11): 14293-305, 2013 Nov 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-24256923
13.
In Silico Substrate-Binding Profiling for SARS-CoV-2 Main Protease (Mpro) Using Hexapeptide Substrates.
Viruses
; 15(7)2023 06 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-37515167
14.
Drug Resistance in the HIV-1 Subtype C Protease Enzyme: A High Throughput Virtual Screening Approach in Search of New Ligands with Activity.
Med Chem
; 18(9): 970-979, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-35114926
15.
The Molecular Basis of the Effect of Temperature on the Structure and Function of SARS-CoV-2 Spike Protein.
Front Mol Biosci
; 9: 794960, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-35463957
16.
AMADAR: a python-based package for large scale prediction of Diels-Alder transition state geometries and IRC path analysis.
J Cheminform
; 14(1): 39, 2022 Jun 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-35706060
17.
Solvent promoted tautomerism in thione-containing tetraazatricyclics: evidence from 1H NMR spectroscopy and transition state studies.
J Mol Model
; 28(8): 215, 2022 Jul 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-35819527
18.
A multiscale ONIOM study of the buckminsterfullerene (C60) Diels-Alder reaction: from model design to reaction path analysis.
J Mol Model
; 28(10): 327, 2022 Sep 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-36138156
19.
Synthesis and evaluation of phosphonated N-heteroarylcarboxamides as DOXP-reductoisomerase (DXR) inhibitors.
Bioorg Med Chem
; 19(3): 1321-7, 2011 Feb 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-21216609
20.
Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay.
Sci Rep
; 11(1): 1413, 2021 01 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-33446838