Metabolic syndrome screening in adolescents: New scores AI_METS based on artificial intelligence techniques.

BACKGROUND AND AIMS: Metabolic syndrome (MetS) definitions in adolescents based on the percentiles of its components are rather complicated to use in clinical practice. The aim of this study was to test the validity of artificial intelligence (AI)-based scores (AI_METS) that do not use these percentiles for MetS screening for adolescents. METHODS AND RESULTS: This study included 1086 adolescents aged 12 to 18. The cohort underwent anthropometric measurements and blood tests. Mean blood pressure (MBP), and triglyceride glucose index (TyG) were calculated. Explainable AI methods are used to extract the learned function. Gini importance techniques were tested and used to build new scores for the screening of MetS. IDF, Cook, De Ferranti, Viner, and Weiss definitions of MetS were used to test the validity of these scores. MetS prevalence was 0.4%-4.7% according to these definitions. AI_METS used age, waist circumference, MBP, and TyG index. They offer area under the curves (AUCs) 0.91, 0.93, 0.89, 0.93, and 0.98; specificity 81%, 75%, 72%, 80%, and 97%; and sensitivity 90%, 100%, 90%, 100%, and 100%, respectively, for the detection of MetS according to these definitions. Considering only MBP offers a better specificity and sensitivity to detect MetS than considering only TyG index. MBP offers slightly lower performance than AI_METS. CONCLUSION: AI techniques have proven their ability to extract knowledge from data. They allowed us to generate new scores for MetS detection in adolescents without using specific percentiles for each component. Although these scores are less intuitive than the percentile-based definition, their accuracy is rather effective for the detection of MetS.

TD-DFT Studies on sp- and sp2-Hybridized Single Vacancy-Defected [60]Fullerene: Electronic Excitation and Nonlinear Optical Properties of C59 [9-4] and C59 [8-5] Isomers.

By removing one carbon atom from [60]Fullerene (C60), two different isomers (C59 [9-4] and C59 [8-5]) are generated for the C59 cluster. Inspired by their structural and electronic properties, we, theoretically, studied the static and frequency-dependent electronic (hyper)polarizabilities of sp- and sp2-hybridized isomers in vacuum by TD-DFT calculations. The simulated absorption spectra showed that all absorption bands of C59 [9-4] and C59 [8-5] are attributed to π → π* and n → π* transitions. Regarding their nonlinear optical properties, it is found that the frequency-dependent polarizability anisotropy αanisotropy(λ = 1064.80 nm) of C59 [8-5] is 4 times larger than the static regime, revealing a notable polarization anisotropy, due to the delocalized π electrons around the vacancy defect. By decreasing the incident wavelengths from λ = 1908 nm to λ =589.08 nm, the dispersion of optical nonlinearity of C59 [8-5] has achieved the maximum at ßxxx (λ = 1064.8 nm) = 38.150 au and (γxxxx (λ = 589.08 nm) = -9.896 × 107 au), indicating that the resonance effect of the hyperpolarizability amplified with the decrease of incident wavelengths. Hyperpolarizability density analyses in X and Z directions displayed that the conspicuous negative ρxxx(3)(r⃗) and -zρzzz(3)(r⃗) are more expanded on the C59 [8-5] cage when the main contributions stem from the π electrons instead to the sp-hybridized carbon.

Functionalization of [60]Fullerene through photochemical reaction for fulleropyrrolidine nanovectors synthesis: Experimental and theoretical approaches.

To develop novel carbon-based nanocarriers, we proposed grafting on the [60]Fullerene (C60) biologically active molecules. In this process, the formed derivatives described another approach to use photo-cycloaddition reactions for developing the third nanovector generation. As a result, the photoexcitation of C60 and azomethine ylide (AZMYtrp), with visible light, was considered as the most promising pathway to synthesize fulleropyrrolidine (FPL). After complexation with sodium cation (Na+), the error masses of FPL mono-, bis- and tris-adducts were remarkably decreased to -85.93 %, -53.99 % and -99.42 %, respectively. The formed FPL-Na+ complexes presented a significant capacity for trapping OH and OOH free radicals. In fact, their antiradical properties increased when Na+ was bonded with FPL-Na+ mono-adduct carbonyl oxygens. Comparing FPL bis-adducts regioisomers, under three different AZMYtrp forms, the neutral and anionic-neutral forms of FPL cis1 isomer were considered as the most reactive bis-nanocarriers with mole fractions of about 61 % and 46 %, respectively, in contrast to FPL-Na+, when the mixture was dominated by the anionic-neutral form of cis2 isomer with 50.34 %.

Azomethine ylide addition impact on functionalized [60]Fullerene and [60]Boron-Nitride: Anticancer Doxorubicin and Boronic Chalcone drugs binding characteristics with mono- and bis-nanocarriers.

By functionalizing [60]Fullerene (C60) and [60]Boron-Nitride ([60]BN), novel systems are proposed under two alternatives according to the intruder localization modes. To detail their bindings with Doxorubicin (DOX) and Boronic Chalcone (BCHA), we studied the azomethine ylide (AZMYtrp and AZMYtyr) addition impact on the drug-loading efficacy. As a result, the formation of reactive [60]CBNAZMYtrp nanocarriers mainly proceeded through photoexcitation on the triplet state, in contrast to those of [60]BNCAZMYtrp. The addition of amino acids strongly improved the interaction between DOX/BCHA and mono- and bis-nanocarriers compared to isolated anticancer drugs randomly dispersed in the solvent. Eight possible bis-nanocarriers regioisomers are cheeked for the second AZMYtrp addition sites. In fact, the trans1 isomer is considered as the most stable to adsorb DOX-DOX, DOX-BCHA or BCHA-BCHA with mole fraction of about 84 %. The lowest electronic bandgap (0.529 eV) of B25N25C10AZMYtyrAZMYtyr confirmed that the presence of hydrogen-bonding and OH-π, CH-π and CO-π interactions improved the binding affinity of bis-nanocarriers with DOX-DOX. The AZMYtrp indole ring hydrogen is bonded with the anticancer drug hydroxyl group and stabilized DOX-DOX-bis-nanocarriers complexes. The formation of new sp3 regions and π-π interactions with the carbon-doped [60]BN decreased the bandgap (0.64 eV) and stabilized the B25N25C10AZMYtyrAZMYtyr-DOX-BCHA complex.

Development of metal hydroxide nanoparticles from eggshell waste and seawater and their application as flame retardants for ethylene-vinyl acetate copolymer (EVA).

Recently, calcium hydroxide and magnesium hydroxide nanoparticles have attracted a lot of research interest in different sectors: food, packaging, health, automotive construction and food application. In the present study, we report development of bio-material calcium hydroxide nanoparticles (Ceg-Ca(OH)2), obtained from chicken eggshell collected from the food industries as well as magnesium hydroxide nanoparticles obtained from seawater (Seaw-Mg(OH)2). The flame-retardant behavior of Ethylene-Vinyl Acetate copolymer (EVA) containing different blends of Ceg-Ca(OH)2 and Seaw-Mg(OH)2 nanoparticles has been evaluated using cone calorimeter. Our results showed the interest of combining both nanoparticles. In fact, the partial substitution of small Seaw-Mg(OH)2 content (10 wt%) by Ceg-Ca(OH)2 enables further reduction of pHRR from 251 to 206 kW/m2 without any reduction of the composite time to ignition (52 s). Furthermore, the partial substitution of 40 wt% Seaw-Mg(OH)2 nanoparticles by Ceg-Ca(OH)2 enables high flame retardant effect as well as the generation of cohesive residue.

Addition of tryptophan methyl-ester on [60]fullerene: theoretical investigation of the mechanisms of azomethine ylides and fulleropyrrolidine formation.

In this paper, we perform the synthesization of carbon nanoparticles for active principle vectorization, with the suggestion of a reaction mechanism of tryptophan methyl ester addition on [60]fullerene. Firstly, we studied the effect of tryptophan form on its addition reaction on [60]fullerene. So, in order to determine the preferred environment that makes this reaction the most favorable, we considered all tryptophan possible forms in our investigation: the molecular, the zwitterionic, and the dibasic forms. Secondly, we investigate the proposed reaction mechanism of tryptophan methyl ester addition on [60]fullerene using theoretical thermodynamic calculation. Our hypothesis suggests the formation of azomethine ylide molecule in a first step followed by its addition on [60]fullerene in the second step by the photo-addition reaction involving the oxygen in its singlet state. The stability of each reactive intermediate involved in this mechanism is verified thermodynamically. The 12 most stable conformations of azomethine ylide were observed through potential energy surface analysis. They were obtained by a relaxed scan of the four dihedral angles. The calculations were conducted on the optimized geometry of fulleropyrrolidine mono-adduct and the bulk values of its thermodynamic constants were also determined. Infrared spectra observed in 100-4000 cm-1 region confirmed our hypothesis suggesting the first step of azomethine ylide formation followed by the second step of azomethine ylide addition on [60]fullerene by ν(Caliphatic-C-N), ν(Caromatic-C-N) and δ(N-H) coupled with ν(C-N) absorption bond. Graphical abstract Optimized geometry of the Fulleropyrrolidine monoaduct molecule.