Detalles de la búsqueda
1.
Structural Characterization and Rat Aortic Vascular Reactivity of Bradykinin-Potentiating Peptides (BPPs) from the Snake Venom of Bothrops moojeni from Delta do Parnaíba Region, Brazil.
J Nat Prod
; 87(4): 820-830, 2024 Apr 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-38449376
2.
Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease Mpro and Papain-like Protease PLpro of SARS-CoV-2.
J Chem Inf Model
; 62(24): 6553-6573, 2022 12 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-35960688
3.
Bacterial 2'-Deoxyguanosine Riboswitch Classes as Potential Targets for Antibiotics: A Structure and Dynamics Study.
Int J Mol Sci
; 23(4)2022 Feb 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-35216040
4.
Propedia: a database for protein-peptide identification based on a hybrid clustering algorithm.
BMC Bioinformatics
; 22(1): 1, 2021 Jan 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-33388027
5.
Proteus: An algorithm for proposing stabilizing mutation pairs based on interactions observed in known protein 3D structures.
BMC Bioinformatics
; 21(1): 275, 2020 Jul 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-32611389
6.
Understanding Structure-Activity Relationships for Trypanosomal Cysteine Protease Inhibitors by Simulations and Free Energy Calculations.
J Chem Inf Model
; 59(1): 137-148, 2019 01 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-30532974
7.
Rad5 HIRAN domain: Structural insights into its interaction with ssDNA through molecular modeling approaches.
J Biomol Struct Dyn
; 41(7): 3062-3075, 2023 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-35249470
8.
Pragmatic Coarse-Graining of Proteins: Models and Applications.
J Chem Theory Comput
; 19(20): 7112-7135, 2023 Oct 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-37788237
9.
Evaluating Known Zika Virus NS2B-NS3 Protease Inhibitor Scaffolds via In Silico Screening and Biochemical Assays.
Pharmaceuticals (Basel)
; 16(9)2023 Sep 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-37765127
10.
Structure-based discovery of thiosemicarbazones as SARS-CoV-2 main protease inhibitors.
Future Med Chem
; 15(11): 959-985, 2023 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-37435731
11.
pH and non-covalent ligand binding modulate Zika virus NS2B/NS3 protease binding site residues: Discoveries from MD and constant pH MD simulations.
J Biomol Struct Dyn
; 40(20): 10359-10372, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34180376
12.
Structure-based identification of naphthoquinones and derivatives as novel inhibitors of main protease Mpro and papain-like protease PLpro of SARS-CoV-2.
bioRxiv
; 2022 Jan 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-35018373
13.
Shared Binding Mode of Perrottetinene and Tetrahydrocannabinol Diastereomers inside the CB1 Receptor May Incentivize Novel Medicinal Drug Design: Findings from an in Silico Assay.
ACS Chem Neurosci
; 11(24): 4289-4300, 2020 12 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-33201672
14.
Structural insights into NS5B protein of novel equine hepaciviruses and pegiviruses complexed with polymerase inhibitors.
Virus Res
; 278: 197867, 2020 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-31972246
15.
nAPOLI: A Graph-Based Strategy to Detect and Visualize Conserved Protein-Ligand Interactions in Large-Scale.
IEEE/ACM Trans Comput Biol Bioinform
; 17(4): 1317-1328, 2020.
Artículo
en Inglés
| MEDLINE | ID: mdl-30629512
16.
Glutantßase: a database for improving the rational design of glucose-tolerant ß-glucosidases.
BMC Mol Cell Biol
; 21(1): 50, 2020 Jul 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-32611314
17.
Studying effects of different protonation states of His11 and His102 in ribose-5-phosphate isomerase of Trypanosoma cruzi: an example of cooperative behavior.
J Biomol Struct Dyn
; 38(7): 2047-2056, 2020 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-31184542
18.
Integrating Molecular Docking and Molecular Dynamics Simulations.
Methods Mol Biol
; 2053: 13-34, 2019.
Artículo
en Inglés
| MEDLINE | ID: mdl-31452096
19.
Thiophenacetamide as a potential modulator to NF-κB: structure and dynamics study using in silico and molecular biology assays.
J Biomol Struct Dyn
; 37(16): 4395-4406, 2019 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-30486742
20.
Benzimidazole inhibitors of the major cysteine protease of Trypanosoma brucei.
Future Med Chem
; 11(13): 1537-1551, 2019 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-31469332