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CONTEXT: CO2 and CO gas sensors are very important to recognize the insulation situation of electrical tools. ToCO explore the application of noble metal doped of aluminum nitride nanotubes for gas sensors, DFT computations according to the first principal theory were applied to study sensitivity, adsorption attributes, and electronic manner. In this investigation, platinum-doped aluminum nitride nanotubes were offered for the first time to analyze the adsorption towards CO2 and CO gases. Firm construction of platinum-doped aluminum nitride nanotubes (Pt-AlNNT) was investigated in four feasible places, and the binding energy of firm construction is 1.314 eV. Respectively, the adsorption energy between the CO2 and Pt-AlNNT systems was - 2.107 eV, while for instance of CO, the adsorption energy was - 3.258 eV. The mentioned analysis and computations are considerable for studying Pt-AlNNT as a new CO2 and CO gas sensor for electrical tools insulation. The current study revealed that the Pt-AlNNT possesses high selectivity and sensitivity towards CO2 and CO. METHODS: In this research, Pt-doped AlNNT (Pt-AlNNT) has been studied as sensing materials of CO and CO2 for the first time. The adsorption process of Pt-AlNNT has been computed and analyzed through the DFT approach. DFT computations by using B3LYP functional and 6-31 + G* basis sets have been applied in the GAMESS code for sensing attributes, which contribute to potential applications.
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Favipiravir (FAV) (6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide) is one of the most effective antiviral drugs which is cited for action against RNA-viral infections of COVID-19. In this study, density functional theory (DFT) calculations were used to investigate three nanotubes (NTs) with FAV drug as delivery systems. The encapsulated systems (ESs) consist of FAV drug inside carbon-carbon, aluminum nitride, and boron nitride. At B3LYP-D/6-31G(d,p) and CPCM/B3LYP-D/6-31G(d,p), the optimization of NTs, FAV, and its tautomeric forms and six ESs was investigated in gas and water environments. Five tautomeric forms of FAV were investigated, two keto forms (K1 and K2) and three enol forms (E1, E2, and E3). The results revealed that E3 and K2 isomeric forms represented the most stable structures in both media; thus, these two forms were encapsulated into the NTs. The stability and the synthesis feasibility of NTs have been proven by calculating their interaction energies. Non-covalent interactions (NCIs) were investigated in the ESs to show the type of NCI with the molecular voids. The binding energies, thermochemical parameters, and recovery times were investigated to understand the mechanism of FAV encapsulation and release. The encapsulated AlNNT systems are more favorable than those of BNNTs and CNTs in gas and aqueous environments with much higher binding energies. The quantum theory of atoms in molecules (QTAIM) and recovery time analysis revealed the easier releasing of E3 from AlNNT over K2 form. Based on molecular docking simulations, we found that E3 and K2 FAV forms showed a high level of resistance to SARS-CoV-6M3M/6LU7/6W9C proteases. Supplementary Information: The online version contains supplementary material available at 10.1007/s11224-023-02182-4.