The adsorption energy of the BMSF-BENZ adsorbed complexes was investigated to understand the non-local dispersion interactions, with many other chemical parameters related to this subject like HOMO and LUMO, energy gap, and the time needed for the BMSF-BENZ to be desorbed from the nanotube (recovery time). Our study reveals that Al-CNT is a promising adsorbent for this drug as Eads of BMSF-BENZ/Al-CNT complexes are -22.09, -38.68, -12.89, -31.01, -27.31, -21.90, and -21.42 kcal/mol in the gas phase on the active atoms of the BMSF BENZ (Br, N8, N9, N58, O35, O41, and S), respectively. In addition, the spontaneous and favorable interaction between the BMSF BENZ and all nanoparticles was confirmed by investigating Gibbs free energy and quantum theory of atoms in molecule analysis (QTAIM) so that it can be used as an electrochemical sensor or biosensor. Furthermore, to more visualize the nature of intermolecular bonding and the strength of interaction between the BMSF-BENZ drug molecule and the nanotube, QTAIM has been widely studied in the case of drug delivery purposes. Al-CNT (4,0) can be extended as a drug delivery system and the work function type sensor.

In this article, a theoretical chemical study on 41 benzimidazole derivatives compounds used to treat osteoporosis was performed in water phase using density functional theory (DFT) based on the 6-311 basis set and B3LYP method as the level of theory to calculate energetic behavior and quantitative chemical descriptors such as energy gap between HOMO and LUMO, the total energy of different orbital transitions, chemical hardness, softness, electrophilicity index, and electronegativity. The results showed a noticeable difference between the compounds concerning chemical parameters due to substituting the active chemical molecules at the compounds’ R¹, R², R³, and R⁴ sites. The results showed that compound no. 3 could be considered the most exciting compound due to its unique values obtained. On the other hand, it was found an appropriate relationship between the quantitative arithmetic variables and the IC₅₀ values for each compound. Statistical analysis between the compounds under test and a quantitative descriptor of the ten traits were included to produce two different prediction models based on artificial neural networks due to negative and positive IC₅₀ values after data pre-processing.

This study aims to investigate the capability of aluminum-doped nanotubes, silicon-doped nanotubes, and silicon carbide nanotubes to adsorb Hydroxychloroquine (C₁₈H₂₆C_lN₃O) molecular using DFT theory at 6-31G** basis set and M062x level of theory. The calculated results indicate that the distance between nanotubes and the drug from the N site is lower than from all other locations sites for all investigated nanotubes, and adsorption is more favorable, especially for Al-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of Hydroxychloroquine with Al-CNT is stronger than Si-CNT and SiC-NT. The results clarify that Al-CNT is a promising adsorbent for this drug as Eads of Hydroxychloroquine/Al-CNT complexes are –45.07, –15.78, –45.15, –93.53 kcal/mol in the gas phase and –43.02, –14.43, –43.86, –88.97 kcal/mol for aqueous solution. The energy gap of the Hydroxychloroquine/Al-CNT system is in the range of 2.32 to 3.84 eV.

Alzheimer’s disease (AD) is a neurological disorder that results in the death of brain cells, causing memory loss, behavioral changes, and cognitive impairment. It drastically affects the individual’s work and social life, often leading to death, and is now the sixth leading cause of mortality worldwide. AD patients have limited mobility, which restricts their movement outside their homes. Thankfully, new internet of things (IoT) applications have made it possible to monitor people with various illnesses in their everyday lives, providing valuable assistance to caregivers. This study aims to create an IoT prototype that can locate an AD patient in real time and remind them to take their medication on schedule via an alarm. The small, lightweight, portable patient carrier has a NodeMCU-23DSP board, a Neo-06 global positioning system (GPS) module, and a wireless modem/Wi-Fi router. Remote patient follow-up through the Blynk 2.0 application on computers and Android devices allows for monitoring of the patient’s medication regimen and daily activities. As AD patients struggle with memory and organization, the prototype’s design enables monitoring of a patient’s course of medication, making it easier for caregivers to provide the necessary assistance. The prototype was tested to demonstrate its efficiency and performance.

This study aims to investigate the capability of Silicon-Doped Carbon Nanotube (Si-CNT) to detect and adsorb the BMSF-BENZ ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl)phenyl]methyl}-2-[4- (propane-2-))yl)phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we considered different configurations for adsorbing BMSF-BENZ drugs on the surface of the Si-CNT nanotube. All considered configurations are optimized using the density functional theory (DFT) at the 6-31G∗∗ basis set and B3LYP-B97D level of theory. Then from optimized structures, for each nanoparticle, we selected seven stable locations for the adsorption of BMSF-BENZ in (Br, N8, N9, N58, O35, O41 and S) active atoms on the surface of the selected nanoparticle. The quantum theory of atoms in molecules (QTAIM), reduced density gradient (RDG) analysis, and molecular orbital (MO) analysis were also established. The calculated results indicate that the distance between nanotube and drug from the N8 site is lower than from all other locations sites for all investigated complexes, and adsorption of BMSF-BENZ from the N8 site is more favorable for the Si-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of BMSF-BENZ with Si-CNT is a promising adsorbent for this drug as Adsorption energy Eads of BMSF-BENZ/Si-CNT complexes are (-13.08, -43.50, -17.90, -31.29, -25.57, -16.56, and -28.05) kcal/mol in the gas phase. As well, the appropriate and spontaneous interaction between the BMSF-BENZ drug and Si-CNT nanoparticle was confirmed by investigating the quantum chemical molecular descriptors and solvation Gibbs free energies of all atoms.

In this paper, density functional theory (DFT) study was applied to the absorption of BMSF-BENZ ((4-bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3 (methylsulfonyl)phenyl]methyl)}-2-[4-(propane-2)) yl)phenyl]-1H-1,3-benzothiazole) used for the treatment of Osteoporosis, on the surfaces of two types of nanocages Zn12O12 and Al12P12. The results showed that the interaction of BMSF-BENZ with the nanocages was highly exothermic, indicating the high chemical adsorption of the new complexes. The adsorption energies of the ZnO nanocage were higher than those of AlP for all the active atoms investigated on the drug compound (Br, N8, N9, N58, O35, O42, and S).Topology analyses such as QTAIM and NCI/RDG indicate that the interactions between the BMSF-BENZ drug and the surface of the ZnO nanocage are more substantial than that of the AlP nanocage. The obtained results of charge, the total density of states (TDOS), and boundary molecular orbital analysis confirm a characteristic orbital hybridization upon adsorption of BMSF-BENZ, indicating the potential application of AlP as a biochemical adsorbent for BMSF-BENZ. However, ZnO nanocage is a candidate for drug delivery applications.