Detalhe da pesquisa
1.
Metabolic Processing of Selenium-Based Bioisosteres of meso-Diaminopimelic Acid in Live Bacteria.
Biochemistry
; 61(13): 1404-1414, 2022 07 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-35687722
2.
Computational Analysis of SAM Analogs as Methyltransferase Inhibitors of nsp16/nsp10 Complex from SARS-CoV-2.
Int J Mol Sci
; 23(22)2022 Nov 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36430451
3.
In Silico Study towards Repositioning of FDA-Approved Drug Candidates for Anticoronaviral Therapy: Molecular Docking, Molecular Dynamics and Binding Free Energy Calculations.
Molecules
; 27(18)2022 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36144718
4.
Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations.
Molecules
; 27(23)2022 Nov 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-36500237
5.
Exploring the Catalytic Mechanism of the RNA Cap Modification by nsp16-nsp10 Complex of SARS-CoV-2 through a QM/MM Approach.
Int J Mol Sci
; 23(1)2021 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35008724
6.
Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling.
J Chem Inf Model
; 60(2): 738-746, 2020 02 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-31927962
7.
Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism.
J Chem Inf Model
; 60(3): 1666-1677, 2020 03 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-32126170
8.
Evaluating the Performance of a Non-Bonded Cu2+ Model Including Jahn-Teller Effect into the Binding of Tyrosinase Inhibitors.
Int J Mol Sci
; 21(13)2020 Jul 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32640730
9.
Mycobacterium abscessus l,d-Transpeptidases Are Susceptible to Inactivation by Carbapenems and Cephalosporins but Not Penicillins.
Antimicrob Agents Chemother
; 61(10)2017 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-28760902
10.
Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study.
J Biomed Sci
; 22: 15, 2015 Feb 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-25889635
11.
Insights into the mechanism of oxidation of dihydroorotate to orotate catalysed by human class 2 dihydroorotate dehydrogenase: a QM/MM free energy study.
Phys Chem Chem Phys
; 17(27): 17790-6, 2015 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26087682
12.
Catalytic mechanism of L,D-transpeptidase 2 from Mycobacterium tuberculosis described by a computational approach: insights for the design of new antibiotics drugs.
J Chem Inf Model
; 54(9): 2402-10, 2014 Sep 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-25149147
13.
Antifungal activity and computational study of constituents from Piper divaricatum essential oil against Fusarium infection in black pepper.
Molecules
; 19(11): 17926-42, 2014 Nov 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-25375334
14.
Combined kinetic studies and computational analysis on kojic acid analogous as tyrosinase inhibitors.
Molecules
; 19(7): 9591-605, 2014 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25004069
15.
Role of UDP-N-acetylmuramic acid in the regulation of MurA activity revealed by molecular dynamics simulations.
Protein Sci
; 33(4): e4969, 2024 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-38532715
16.
Computational analysis of human OGA structure in complex with PUGNAc and NAG-thiazoline derivatives.
J Chem Inf Model
; 52(10): 2775-83, 2012 Oct 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-22937904
17.
Assessment of host-guest molecular encapsulation of eugenol using ß-cyclodextrin.
Front Chem
; 10: 1061624, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-36700078
18.
Identification of (-)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl) ethyl]ferulamide, a natural product isolated from Croton pullei: theoretical and experimental analysis.
Int J Mol Sci
; 12(12): 9389-403, 2011.
Artigo
em Inglês
| MEDLINE | ID: mdl-22272139
19.
Drug repurposing and computational modeling for discovery of inhibitors of the main protease (Mpro) of SARS-CoV-2.
RSC Adv
; 11(38): 23450-23458, 2021 Jul 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35479789
20.
QM/MM Study of the Fosfomycin Resistance Mechanism Involving FosB Enzyme.
ACS Omega
; 6(19): 12507-12512, 2021 May 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34056400