Identification of amphetamine as a stimulant drug by pristine and doped C70 fullerenes: a DFT/TDDFT investigation.

The density functional theory (DFT) was used to examine the electronic reactivity and sensitivity of a pristine, Si, and Al-doped fullerene C70 with AM drug. AM drug has been shown to be physically absorbed by its N-head on the pristine C70 with an adsorption energy of about - 1.09 kcal/mol and to have no impact on the electric conductivity of that cluster. The atom substitution of Si and Al for C atoms at C70 significantly increases C70 fullerene reactivity, with adsorption energy predictions of approximately - 31.09 and - 45.59 kcal/mol, respectively. The energy difference of LUMO and HOMO, i.e., Eg from C70 fullerene, significantly affects AM drug. Significant LUMO destabilization in Al-C70 by adsorption of the drug AM boosts the electrical conductivity of Al-C70 while generating electric signals that are related to the environmental presence of AM drug. Hence, Al-doped C70 is demonstrated to be an effective electronic AM drug sensor. In contrast to Si-C70 fullerene, significant AM-drug adsorption effects on Fermi and Si-C70 work functions make Si-C70 an Ф-type candidate for AM drug sensor applications. The time-dependent theory of the functional density shows that the AM/Al-C70 complex is steadily situated at a maximum peak of 784.15 nm.

Utility of Dermoscopic Evaluation in Predicting Clinical Response to Diphencyprone in a Cohort of Patients with Alopecia Areata.

BACKGROUND: Alopecia areata (AA) is a chronic and inflammatory disease of hair follicles, causing nonscarring alopecia. While the various types of treatment have been investigated, the definite cure for AA has not been established yet. OBJECTIVES: The objective of this study is to evaluate the clinical and dermoscopic features of patients with AA to identify the factors with prognostic values in diphenylcyclopropenone (DPCP) response rate. METHODS: Eighty patients with AA were included, and baseline hair loss was calculated based on the severity alopecia tool (SALT) score. The characteristic dermoscopic features of AA were evaluated by two skilled dermatologists separately at baseline, 12 and 24 weeks afterward. RESULTS: The mean SALT score in the 1st, 12th, and 24th week was 77 ± 24.7, 80 ± 27, and 71 ± 35.6, respectively, which were not significantly different over this time period (P = 0.085). SALT score correlated negatively with the short vellus hair/field (ρ = -0.361, P = 0.02), broken hair/field (ρ = -0.317, P = 0.044), and tapering hair/field (ρ = -0.388, P = 0.012) in the 1st week. Forty-one patients continued treatment courses over 24 weeks. Six patients had good response, 11 achieved partial response, and 24 had no hair regrowth. Statistically significant correlation was observed between treatment response and duration of disease (P = 0.04), frequency of relapses (P = 0.033), type of alopecia, and number of black dots (P = 0.028). The mean for all dermoscopic findings showed descending process during our three follow-up sessions which was statistically significant for black dot (P = 0.015) and broken hair (P = 0.006). CONCLUSION: The number of black dot per field initially was negatively correlated to DPCP therapy and the frequency of dermoscopic findings reduced during the treatment process.

Fullerene C60 containing porphyrin-like metal center as drug delivery system for ibuprofen drug.

Today, drug delivery systems based on nanostructures have become the most efficient to be studied. Recent studies revealed that the fullerenes can be used as drug carriers and transport drugs in a target cell. The aim of the present work is to study the interaction of C60 fullerene containing porphyrin-like transition metal-N4 clusters (TMN4C55, TM = Fe, Co, and Ni) with a non-steroidal anti-inflammatory drug (ibuprofen (Ibp)) by employing the method of the density functional theory. Results showed that the C60 fullerene with TMN4 clusters could significantly enhance the tendency of C60 for adsorption of ibuprofen drug. Also, our ultraviolet-visible results show that the electronic spectra of Ibp/TMN4C55 complexes exhibit a blue shift toward lower wavelengths (higher energies). It was found that the NiN4C55 fullerene had high chemical reactivity, which was important for binding of the drug onto the carrier surface. In order to gain insight into the binding features of Ibp/TMN4C55 complexes, the atoms in molecules analysis was also performed. Our results exhibit the electrostatic features of the Ibp/TMN4C55 bonding. Consequently, this study demonstrated that the TMN4C55 fullerenes could be used as potential carriers for delivery of Ibp drug in the nanomedicine domain. Graphical Abstract The TMN4C55 (TM=Fe, Co, and Ni) fullerenes could be used as potential carriers for delivery of ibuprofen drug in the nanomedicine domain.

Reversible hydrogen adsorption on Li-decorated T-graphene flake: The effect of electric field.

In the present work, we have studied a new allotrope of graphene, denoted as T-graphene (TG) flake as a versatile material in hydrogen storage. Recently, the metallic character of TG has been revealed. Our results show that the Li-decoration has a significant effect on the electronic properties of TG flake. Our density functional theory (DFT) calculations exhibit that the energy band gap of TG flake is decreased by decorating of the Li atom. Hydrogen adsorption on Li-decorated TG flake (Li/TG) under the influence of different external electric fields (EFs) is also explored by DFT calculations. We found that the hydrogen adsorption on the Li/TG increases when the positive EF is applied. Our results also show that the adsorption energy of the hydrogen on the Li/TG can be gradually enhanced by increasing the applied positive external EF along with the charge transfer direction. Moreover, Li atom in the Li/TG shows the high hydrogen capacity up to six H2 molecules. On the other hand, the H2 adsorption on the Li/TG is remarkably decreased by applying the negative EFs to the Li/TG. Therefore, the H2 adsorption/release procedure on the Li/TG are reversible and can be tuned by applying the appropriate EFs. Our study exhibits that the Li/TG is a promising material for reversible adsorption and release of H2.

A computational study on the cisplatin drug interaction with boron nitride nanocluster.

We explored the reactivity, and electronic sensitivity of the synthesized B12N12 nanocluster to cisplatin (CP) anticancer drug by means of density functional theory calculations. It is predicted that the drug prefers to be adsorbed simultaneously from its hydrogen and halogen atoms on a BN bond of the BN nanocluster with adsorption energy about -14.9kcal/mol. The electronic properties of B12N12 nanocluster are predicted to be sensitive to the CP drug and it benefits from a short recovery time about 81ms at room temperature. After the adsorption of the CP drug, the conduction level of BN nanocluster meaningfully stabilizes and the valence level shifts to higher energies. As a result, the HOMO-LUMO energy gap significantly decreases. So, the BN nanocluster converts to a semiconductor with higher electrical conductivity after the adsorption process. The increase of electrical conductivity can produce an electrical signal which helps to detect the CP drug. Also, UV-vis calculations indicate that after the adsorption of the CP drug a strong peak appears in the visible region which helps to detect the drug.

Dietary intake of nutrients and its correlation with fatigue in multiple sclerosis patients.

BACKGROUND: The role of nutrition in the progression of multiple sclerosis (MS) and related complications such as fatigue has been reported by several studies. The aim of this study is the assessment of nutritional status and its relationship with fatigue in multiple sclerosis patients. METHODS: This is a cross-sectional study, in which 101 relapsing-remitting MS patients were enrolled. The fatigue status was determined using the validated Persian version of of the Modified Fatigue Impact Scale (MFIS). Dietary intake was assessed using a 3-day food record questionnaire and compared to dietary reference intake (DRI) values. Association between variables was determined using Pearson Correlation Coefficient. RESULTS: In the preset study, 25 men and 76 women (total = 101) were enrolled. Analysis of dietary intake showed that daily intake of vitamin D, folate, calcium, and magnesium were significantly lower than DRI in all of patients. In men, zinc intake was significantly lower than DRI; while, in women, iron was significantly below the DRI level. After adjusting for energy, MFIS and its physical subscale were highly correlated with intake of folate and magnesium. CONCLUSION: Our findings support that lower magnesium and folate diets are correlated with higher fatigue scores in MS patients.