Deyani Nocedo-Mena: Faculty of Physical Mathematical Sciences, Autonomous University of Nuevo León, San Nicolás de los Garza, 66455, Nuevo León, México.
Estefania Ascencio: Department of Coatings and Polymeric Materials, North Dakota State University, Fargo, ND, 58108, USA.
Gerardo M Casanola-Martin: Department of Coatings and Polymeric Materials, North Dakota State University, Fargo, ND, 58108, USA.
Idoia Castellanos-Rubio: Department of Organic and Inorganic Chemistry, University of Basque Country UPV/EHU, Leioa, 48940, Spain. idoia.castellanos@ehu.eus.
Maite Insausti: Department of Organic and Inorganic Chemistry, University of Basque Country UPV/EHU, Leioa, 48940, Spain.
Bakhtiyor Rasulev: Department of Coatings and Polymeric Materials, North Dakota State University, Fargo, ND, 58108, USA.
Sonia Arrasate: Department of Organic and Inorganic Chemistry, University of Basque Country UPV/EHU, Leioa, 48940, Spain. sonia.arrasate@ehu.eus.
Humberto González-Díaz: Department of Organic and Inorganic Chemistry, University of Basque Country UPV/EHU, Leioa, 48940, Spain.
Neurodegenerative diseases involve progressive neuronal death. Traditional treatments often struggle due to solubility, bioavailability, and crossing the Blood-Brain Barrier (BBB). Nanoparticles (NPs) in biomedical field are garnering growing attention as neurodegenerative disease drugs (NDDs) carrier to the central nervous system. Here, we introduced computational and experimental analysis. In the computational study, a specific IFPTML technique was used, which combined Information Fusion (IF) + Perturbation Theory (PT) + Machine Learning (ML) to select the most promising Nanoparticle Neuronal Disease Drug Delivery (N2D3) systems. For the application of IFPTML model in the nanoscience, NANO.PTML is used. IF-process was carried out between 4403 NDDs assays and 260 cytotoxicity NP assays conducting a dataset of 500,000 cases. The optimal IFPTML was the Decision Tree (DT) algorithm which shown satisfactory performance with specificity values of 96.4% and 96.2%, and sensitivity values of 79.3% and 75.7% in the training (375k/75%) and validation (125k/25%) set. Moreover, the DT model obtained Area Under Receiver Operating Characteristic (AUROC) scores of 0.97 and 0.96 in the training and validation series, highlighting its effectiveness in classification tasks. In the experimental part, two samples of NPs (FeO_A and FeO_B) were synthesized by thermal decomposition of an iron(III) oleate (FeOl) precursor and structurally characterized by different methods. Additionally, in order to make the as-synthesized hydrophobic NPs (FeO_A and FeO_B) soluble in water the amphiphilic CTAB (Cetyl Trimethyl Ammonium Bromide) molecule was employed. Therefore, to conduct a study with a wider range of NP system variants, an experimental illustrative simulation experiment was performed using the IFPTML-DT model. For this, a set of 500,000 prediction dataset was created. The outcome of this experiment highlighted certain NANO.PTML systems as promising candidates for further investigation. The NANO.PTML approach holds potential to accelerate experimental investigations and offer initial insights into various NP and NDDs compounds, serving as an efficient alternative to time-consuming trial-and-error procedures.
