Detalles de la búsqueda
1.
A mechanistic insight for the biosynthesis of N,N-dimethyltryptamine: An ONIOM theoretical approach.
Biochem Biophys Res Commun
; 678: 148-157, 2023 10 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-37640000
2.
Quantum mechanical, molecular docking, molecular dynamics, ADMET and antiproliferative activity on Trypanosoma cruzi (Y strain) of chalcone (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one derived from a natural product.
Phys Chem Chem Phys
; 24(8): 5052-5069, 2022 Feb 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-35144275
3.
In silico study of the potential interactions of 4'-acetamidechalcones with protein targets in SARS-CoV-2.
Biochem Biophys Res Commun
; 537: 71-77, 2021 01 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-33387885
4.
Chitosan-magnetite nanocomposite as a sensing platform to bendiocarb determination.
Anal Bioanal Chem
; 410(27): 7229-7238, 2018 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-30151686
5.
The effect of water on the physicochemical properties of an ethylene glycol and choline chloride mixture containing Cu2+ ions: electrochemical results and dynamic molecular simulation approach.
Phys Chem Chem Phys
; 20(14): 9321-9327, 2018 Apr 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-29564421
6.
Morphological dependence of silver electrodeposits investigated by changing the ionic liquid solvent and the deposition parameters.
Phys Chem Chem Phys
; 18(10): 7242-50, 2016 Mar 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-26891224
7.
Ineffective airway clearance in adult patients after thoracic and upper abdominal surgery.
Appl Nurs Res
; 31: 24-8, 2016 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-27397814
8.
Diclofenac on boron-doped diamond electrode: from electroanalytical determination to prediction of the electrooxidation mechanism with HPLC-ESI/HRMS and computational simulations.
Langmuir
; 30(19): 5645-54, 2014 May 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-24806390
9.
Optical absorption of the antitrypanocidal drug benznidazole in water.
Molecules
; 19(4): 4145-56, 2014 Apr 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-24699154
10.
Analysis of temperature effect in the CO2 absorption using a deep eutectic solvent: An in silico approach.
J Mol Graph Model
; 126: 108649, 2024 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-37820463
11.
Structure and Ligand Based Virtual Screening and MPO Topological Analysis of Triazolo Thiadiazepine-fused Coumarin Derivatives as Anti-Parkinson Drug Candidates.
Mol Biotechnol
; 2024 Jun 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-38834896
12.
Insights of potential trypanocidal effect of the synthetic derivative (2E)-1-(4-aminophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one: in vitro assay, MEV analysis, quantum study, molecular docking, molecular dynamics, MPO analysis, and predictive ADMET.
Naunyn Schmiedebergs Arch Pharmacol
; 2024 May 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-38722342
13.
Synthesis of aminochalcones and in silico evaluation of their antiparasitic potential against Leishmania.
J Biomol Struct Dyn
; 41(13): 6434-6441, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-35894999
14.
De novo design of bioactive phenol and chromone derivatives for inhibitors of Spike glycoprotein of SARS-CoV-2 in silico.
3 Biotech
; 13(9): 301, 2023 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-37588795
15.
The search for new efficient inhibitors of SARS-COV-2 through the De novo drug design developed by artificial intelligence.
J Biomol Struct Dyn
; 41(19): 9890-9906, 2023 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-36420665
16.
Sulfonamide derived from anacardic acid as potential antichagasic: a theoretical approach based on molecular docking, molecular dynamics, and density functional theory calculations.
J Mol Model
; 29(5): 165, 2023 Apr 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-37117952
17.
Seasonal variation of the composition of essential oils from Piper cernuum Vell and Piper rivinoides Kunth, ADMET study, DFT calculations, molecular docking and dynamics studies of major components as potent inhibitors of the heterodimer methyltransferase complex NSP16-NSP10 SARS COV-2 protein.
J Biomol Struct Dyn
; 41(13): 6326-6344, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-35943030
18.
Modifiable behavioral risk factors for NCDs and sleep in Brazilian adolescents.
Rev Saude Publica
; 57: 60, 2023.
Artículo
en Inglés, Portugués
| MEDLINE | ID: mdl-37878846
19.
Antioxidant activity of eugenol and its acetyl and nitroderivatives: the role of quinone intermediates-a DFT approach of DPPH test.
J Mol Model
; 28(5): 133, 2022 Apr 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-35501616
20.
(Bio)Sensing Strategies Based on Ionic Liquid-Functionalized Carbon Nanocomposites for Pharmaceuticals: Towards Greener Electrochemical Tools.
Nanomaterials (Basel)
; 12(14)2022 Jul 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-35889592