RT Journal Article
T1 Nanomarker for early detection of Alzheimer’s disease combining ab initio DFT simulations and molecular docking approach
A1 Ferreira Schopf, Patricia
A1 Silva, Ivana Zanella da
A1 Cordeiro, M. Natália D. S.
A1 Ruso Beiras, Juan Manuel
A1 González Durruthy, Michael
A1 Martins, Mirkos Ortiz
K1 Ab initio-DFT
K1 Bionanomarker
K1 Molecular docking
K1 Nanotechnology
K1 Tau protein
AB 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
PB MDPI
SN 2673-4125
YR 2021
FD 2021-03-24
LK https://hdl.handle.net/10347/44149
UL https://hdl.handle.net/10347/44149
LA eng
NO Ferreira Schopf, P., Zanella, I., D. S. Cordeiro, M. N., Ruso, J. M., González-Durruthy, M., & Ortiz Martins, M. (2021). Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach. Biophysica, 1(2), 76-86. https://doi.org/10.3390/biophysica1020007
NO This research was funded by Institute of Carbon Nanomaterials-INCT/CNPq; Fapergs, CAPES, and UFN (Patricia Ferreira Schopf, Ivana Zanella da Silva, and Mirkos Ortiz Martins). In addition, research funding were provided by FCT/MCTES through national funds (Michael González-Durruthy, and M. Natália D.S. Cordeiro), grant UID/QUI/50006/2020, as well as by Xunta de Galicia (Juan M. Ruso), grant ED41E2018/08. The APC was funded by MDPI
DS Minerva
RD 28 abr 2026