Synthesis, structural, characterization, antibacterial and antibiotic modifying activity, ADMET study, molecular docking and dynamics of chalcone (<i>E</i>)-1-(4-aminophenyl)-3-(4-nitrophenyl)prop-2-en-1-one in strains of<i>Staphylococcus aureus</i>carrying NorA and MepA efflux pumps-Reference-Cited by-同舟云学术

Synthesis, structural, characterization, antibacterial and antibiotic modifying activity, ADMET study, molecular docking and dynamics of chalcone (E)-1-(4-aminophenyl)-3-(4-nitrophenyl)prop-2-en-1-one in strains ofStaphylococcus aureuscarrying NorA and MepA efflux pumps

Published:2023-05-24 Issue: Volume: Page:1-22
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Souza Mikael Amaro de¹^ORCID,Rodrigues Leilane Gomes²,Rocha Janaina Esmeraldo¹^ORCID,de Freitas Thiago Sampaio¹^ORCID,Bandeira Paulo Nogueira²^ORCID,Marinho Márcia Machado²^ORCID,Nunes da Rocha Matheus³^ORCID,Marinho Emmanuel Silva³^ORCID,Honorato Barreto Antonio Cesar⁴^ORCID,Coutinho Henrique Douglas Melo¹^ORCID,Silva Lorena Mara Alexandre⁵^ORCID,Julião Murilo Sergio da Silva²³^ORCID,Marques Canuto Kirley⁵^ORCID,Marques da Fonseca Aluísio⁶^ORCID,Teixeira Alexandre Magno Rodrigues¹³^ORCID,dos Santos Hélcio Silva¹²³^ORCID

Affiliation:

1. Graduate Program in Biological Chemistry, Department of Biological Chemistry, Regional University of Cariri, Crato, CE, Brazil

2. Science and Technology Centre, Course of Chemistry, State University Vale do Acaraú, Sobral, CE, Brazil

3. Graduate Program in Natural Science, State University of Ceará, Fortaleza, CE, Brazil

4. Department of Physics, Federal University of Ceará, Fortaleza, CE, Brazil

5. Multiusuary Laboratory of Natural Products Chemistry, Embrapa Tropical Agroindustry, Fortaleza, CE, Brazil

6. Academic Master’s Degree in Sociobiodiversity and Sustainable Technologies – MASTS, Institute of Engineering and Development Sustainable, University of International Integration of Afro-Brazilian Lusofonia, Acarape, CE, Brazil

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2023.2213777

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1. Gabedit-A graphical user interface for computational chemistry softwares

2. Potentiating activity of Norfloxacin by synthetic chalcones against NorA overproducing Staphylococcus aureus

3. Carcinogens as Frameshift Mutagens: Metabolites and Derivatives of 2-Acetylaminofluorene and Other Aromatic Amine Carcinogens

4. Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions

5. De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations

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