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Introduction: Chloroquine drug as the SARS-CoV-2's primary protease which can prevent in vitro viral duplication of all diverse experiments to now. Chloroquine drug is an anti-viral drug enlarged by Pfizer which can operate as an orally effective 3C-like protease inhibitor. Materials and Methods: In this work, chloroquine drug has been evaluated in forbiddance of coronavirus across trapping on the boron nitride nanocage (B4N10_NC) functionalized with some atoms as the drug delivery procedure owing to the direct electron transfer principle which can be illustrated by quantum mechanics method of density functional theory (DFT). Results and Discussion: As a matter of fact, it was performed the theoretical method of the B3LYP/6-311+G (d,p) to account the aptitude of B4N10_NC for grabbing Chloroquine drug via density of electronic states, nuclear quadrupole resonance, nuclear magnetic resonance, and thermodynamic specifications. Finally, the resulted amounts illustrated that using B4N10_NC functionalized with aluminum (Al), carbon (C), silicon (Si) for adsorbing Chloroquine drug towards formation of Chloroquine @Al-B4N10_NC, Chloroquine @C-B4N10_NC, Chloroquine @Si-B4N10_NC might provide the reasonable formula in drug delivery technique which is able to be fulfilled by quantum mechanics computations due to physicochemical properties of PDOS, NMR, NQR, and IR spectrum. Conclusions: Here, we used network pharmacology, metabolite analysis, and molecular simulation to figure out the biochemical basis of the health-raising influence of Chloroquine drug through drug delivery with B4N10_NC. This research article peruses the drug ability, metabolites, and potential interaction of Chloroquine drug with Coronavirus-induced pathogenesis. [ABSTRACT FROM AUTHOR]

Purpose: Bisphosphonate (BP) medications can be applied to prohibit the damage of bone density and the remedy of bone illnesses such as osteoporosis. As the metal chelating of phosphonate groups are nearby large with six O atoms possessing the high negative charge, these compounds are active toward producing the chelated complexes through drug design method. BP agents have attracted much attention for the clinical treatment of some skeletal diseases depicted by enhancing of osteoclast-mediated bone resorption. Design/methodology/approach: In this work, it has been accomplished the CAM-B3LYP/6–311+G(d, p)/LANL2DZ to estimate the susceptibility of SWCNT for adsorbing alendronate, ibandronate, neridronate and pamidronate chelated to two metal cations of 2Mg2+, 2Ca2+, 2Sr2+ through nuclear magnetic resonance and thermodynamic parameters. Therefore, the data has explained that the feasibility of using SWCNT and BP agents becomes the norm in metal chelating of drug delivery system which has been selected through alendronate → 2X, ibandronate → 2X, neridronate → 2X and pamidronate → 2X (X = Mg2+/Ca2+/Sr2+) complexes. Findings: The thermodynamic results have exhibited that the substitution of 2Ca2+ cation by 2Sr2+ cation in the structure of bioactive glasses can be efficient for treating vertebral complex fractures. However, it has been observed the most fluctuation in the Gibbs free energy for BPs → 2Sr2+ at 300 K. Furthermore, Monte Carlo simulation has resulted by increasing the dielectric constant in the aqueous medium can enhance the stability and efficiency of BP drugs for preventing the loss of bone density and treating the osteoporosis. Originality/value: According to this research, by incorporation of chelated 2Mg2+, 2Ca2+ and 2Sr2+ cations to BP drugs adsorbed onto (5, 5) armchair SWCNT, the network compaction would increase owing to the larger atomic radius of Sr2+ cation rather than Ca2+ and Mg2+, respectively. [ABSTRACT FROM AUTHOR]

The electronic, magnetic, and thermodynamic properties of alkali/alkaline earth metal ion‐adsorbed gallium nitride nanocage (Ga5N10_NC) have been investigated using density functional theory. The results denote that alkali/alkaline earth‐metal ion‐adsorbed Ga5N10_NC systems are stable compounds, with the most stable adsorption site being the center of the cage ring. The partial density of states (PDOS) can estimate a certain charge assembly between Li+, Na+, K+/ Be2+, Mg2+, Ca2+ and Ga5N10_NC which indicate the complex dominant of metallic features as: Ca2+ > Mg2+ > Be2+ >> K+ > Na+ > Li+. For confirmation of magnetic‐alignment of Ga5N10_NC, monovalent (M+) and divalent (M2+) metal ions were added to the sample to measure the effects of metals on the magnetic‐alignment properties of Ga5N10_NC. Furthermore, the reported results of NMR spectroscopy have exhibited that both M+ and M2+ can be optimized to achieve optimal alignment of nanocage in the presence of an applied magnetic field; however, chemical shift anisotropy spans for Ca2+– and Mg2+–containing samples is due to Ca2+ and Mg2+ ions binding to Ga5N10_NC. Regarding IR spectroscopy, Li+@ Ga5N10_NC and Be2+@ Ga5N10_NC with more electronegativity appear the most fluctuations through adsorption process. Moreover, based on NQR analysis, Ca2+ has shown a different graph of electric potential during trapping in Ga5N10_NC compared to other metal cations. Based on the results of ∆GRo$$ \Delta {G}_R^o $$ amounts in this research, the selectivity of metal ion adsorption by gallium nitride nanocage (ion sensor) has been approved as: K+>Na+> Li+ in alkali metals and Ca2+>Mg2+> Be2+ in alkaline earth metals. [ABSTRACT FROM AUTHOR]

Regarding two-dimensional (2D) nanomaterials as gas sensors, we have studied the adsorption of gas molecules (NH3, NO2, NO) on the graphitic GaN sheet (PL-GaN) using density functional theory calculations. "Langmuir" adsorption of gas molecules of NH3, NO2, and NO on the graphitic GaN sheet has been accomplished using density functional theory. The changes in charge density have shown a more important charge transfer on the hexagonal honeycomb nanosheet of gallium nitride (GaN) which acts as the electron acceptor while gas molecules act as the stronger electron donors through adsorption on the graphitic-like GaN surface. The adsorption of NH3, NO 2 , and NO, respectively, on GaN nanosheet has more contribution with high expansion curves of hydrogen, nitrogen and oxygen. The results extracted from PDOS curves after optimization show the electron transferring from nitrogen and oxygen of gas molecules (adsorbate/donor) towards gallium in the active site of GaN surface (adsorbent/acceptor). GaN nanosheet represents enough capability for adsorbing gases of NH3, NO2, and NO through charge transfer from nitrogen and oxygen atoms to the gallium atom regarding the intra-atomic and interatomic interactions. Concerning the change of physicochemical properties of the PL-GaN sheet before and after molecule adsorption, the PL-GaN nanosheet can be applied as an appropriate selective gas sensor for NH3, NO2 and NO detection. [ABSTRACT FROM AUTHOR]

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The presence of residual organic dyes in water resources results in a threat for both environment and human health due to their adverse health effects such as mutagenicity, carcinogenicity, and teratogenicity. Thus, they must be removed from industrial wastewater. Among these dyes, methylene blue (MB) is a toxic, carcinogenic, and almost non-biodegradable dye and can pose a significant threat to human health and environmental safety. Thus, it is removed from industrial effluents by a variety of methods, including adsorption, prior to discharge into the environment. This study aims to optimize the adsorption conditions of MB from an aqueous solution with nanocomposite of silver onto single-wall carbon nanotube metronidazole (Met-SWCNTs/Ag). Response Surface Methodology (RSM) based on Central Composite Design (CCD) is used to optimize and model the adsorption of MB dye (as pollutant) on Met-SWCNTs/Ag. The Met-SWCNTs/Ag is synthesized using Met-SWCNT impregnated with silver nitrate. The produced Met-SWCNT/Ag nanocomposite is characterized by Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and X-ray diffraction (XRD). The effect of four independent variables including nanoparticle (NP)/dye ratio, temperature, pH and contact time on MB removal on the specific surface area of SWCNT/Ag and Met-SWCNTs/Ag is evaluated. The accuracy and fit of the model for MB removal using Met-SWCNTs/Ag are estimated by ANOVA with R2 > 0.99 and P-value < 0.0001. RSM results indicates that the NP/Dye ratio has the most significant influence on the adsorption of MB onto Met-SWCNTs/Ag. The optimal condition of the adsorption process takes place at NP/Dye ratio of 2.21, contact time of 65.57 min, and pH = 6.15 at 25.79 °C temperature leading into a 98.94 % MB removal. Isotherms and kinetic studies are performed to characterize the adsorption behavior of the adsorbent for MB removal. The adsorption behavior of the MB onto Met-SWCNTs/Ag is best described by the Langmuir isotherm model with regression coefficient R2 of 0.9935 with the Qmax of 112.42 mg/g. Adsorption kinetics of Met-SWCNT/Ag is investigated and modelled by means of the pseudo-first-order, pseudo-second-order models which is best fitted to the pseudo-second-order model. The thermodynamic study reveals that the adsorption of MB dye is spontaneous and exothermic. Experimental results suggest that the modified SWCNTs/Ag with Met achieves a higher removal efficiency of (∼98 %) when compared to SWCNTs/Ag (∼93 %). [ABSTRACT FROM AUTHOR]