Identification of potential <i>Staphylococcus aureus</i> dihydrofolate reductase inhibitors using QSAR, molecular docking, dynamics simulations and free energy calculation-Reference-Cited by-同舟云学术

Identification of potential Staphylococcus aureus dihydrofolate reductase inhibitors using QSAR, molecular docking, dynamics simulations and free energy calculation

Published:2022-03-31 Issue: Volume: Page:1-12
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Matos Isaac de Araujo¹^ORCID,Goes Pinto Ana Carolina¹,Ferraz Matheus Vitor Ferreira²,Adan Wenny Camilla Santos³,Rodrigues Ricardo Pereira⁴,dos Santos Juliane Xavier¹,Kitagawa Rodrigo Rezende³,Roberto Dias Lins ²,Oliveira Tiago Branquinho⁴^ORCID,Costa Junior Nivan Bezerra da¹

Affiliation:

1. Department of Chemistry, Graduate Program in Chemistry, Federal University of Sergipe-UFS, São Cristóvão-SE, Brazil

2. Aggeu Magalhães Institute, Recife-PE, Brazil

3. Department of Pharmaceutical Sciences, Postgraduate Program in Pharmaceutical Sciences, Federal University of Espírito Santo-UFES, Vitória-ES, Brazil

4. Department of Pharmacy, Graduate Program in Chemistry, Federal University of Sergipe-UFS, São Cristóvão-SE, Brazil

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2022.2057361

Reference51 articles.

1. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

2. Neutron diffraction studies of Escherichia coli dihydrofolate reductase complexed with methotrexate

3. PLUMED: A portable plugin for free-energy calculations with molecular dynamics

4. Accelerating the Calculation of Protein–Ligand Binding Free Energy and Residence Times Using Dynamically Optimized Collective Variables

5. Investigating Drug–Target Association and Dissociation Mechanisms Using Metadynamics-Based Algorithms

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