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Biophysica—A New International Open Access Journal to Integrate Across the Modern Biophysical Sciences and Engineering
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Article

Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach

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Graduate Program in Nanoscience, Franciscan University, 970010-032 Santa Maria, RS, Brazil
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LAQV-REQUIMTE, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal
3
Soft Matter and Molecular Biophysics Group, Department of Applied Physics, University of Santiago de Compostela, 15782 Santiago de Compostela, Spain
*
Authors to whom correspondence should be addressed.
Academic Editor: Leena Latonen
Received: 8 February 2021 / Revised: 8 March 2021 / Accepted: 15 March 2021 / Published: 24 March 2021
The tau protein is considered an important qualitative and quantitative biomarker for Alzheimer’s disease in its asymptomatic phase. In 2011, biomarkers were suggested by the National Institute on Aging-Azheimer’s Association as a new criterion for the early diagnosis of Alzheimer’s disease. Thus, highlighting the non-existence of theoretical research on the subject, we investigated the binding interaction properties between phosphorylated tau protein and a theoretically modeled ligands constituted by the fullerol functionalized with radiopharmaceuticals from an in silico approach via molecular docking and density functional theory (DFT) ab initio computational simulation. The results demonstrated that the ligand with the greatest affinity-based binding energy to the protein was fullerol + F-THK5105. However, all systems were considered promising for the development of a potential diagnostic nanomarker. These theoretical results could efficiently contribute to reduce the time and the cost for future experimental preclinical studies and open new opportunities toward molecular recognition in nanomedicine. View Full-Text
Keywords: Ab initio-DFT; bionanomarker; molecular docking; nanotechnology; tau protein Ab initio-DFT; bionanomarker; molecular docking; nanotechnology; tau protein
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MDPI and ACS Style

Ferreira Schopf, P.; Zanella, I.; D. S. Cordeiro, M.N.; Ruso, J.M.; González-Durruthy, M.; Ortiz Martins, M. Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach. Biophysica 2021, 1, 76-86. https://0-doi-org.brum.beds.ac.uk/10.3390/biophysica1020007

AMA Style

Ferreira Schopf P, Zanella I, D. S. Cordeiro MN, Ruso JM, González-Durruthy M, Ortiz Martins M. Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach. Biophysica. 2021; 1(2):76-86. https://0-doi-org.brum.beds.ac.uk/10.3390/biophysica1020007

Chicago/Turabian Style

Ferreira Schopf, Patricia, Ivana Zanella, M. N. D. S. Cordeiro, Juan M. Ruso, Michael González-Durruthy, and Mirkos Ortiz Martins. 2021. "Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach" Biophysica 1, no. 2: 76-86. https://0-doi-org.brum.beds.ac.uk/10.3390/biophysica1020007

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