A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

Abstract

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.

On the Determination of Elastic Properties of Single-Walled Nitride Nanotubes Using Numerical Simulation

“…The mean differences between the G S values calculated analytically with the help of Equation ( 20) and those acquired from the FEA results by Equation ( 15) are 0.13%, 0.17%, 0.59%, 0.19%, and 0.26% (1.46%, 1.74%, 2.83%, 2.45%, and 1.97% for NTs with D n ≲ 1.5 nm), for the SWBNNTs, SWAlNNTs, SWGaNNTs, SWInNNTs, and SWTlNNTs, respectively. It can be assumed that Equation (20) leads to an accurate evaluation of the surface shear modulus of the 13th group atom-nitride nanotubes across the entire range of the NT diameters considered in the current study, although the error obtained for NTs with D n up to 1.5 nm is slightly higher. The G S values calculated by Equation (20) are shown in Figure 9b as a function of the bond length, a A13−N .…”

“…SWTlNNTs, respectively. It can be assumed that Equation (20) leads to an accurate ation of the surface shear modulus of the 13th group atom-nitride nanotubes acro entire range of the NT diameters considered in the current study, although the err tained for NTs with D n up to 1.5 nm is slightly higher. The G S values calculated by tion (20) are shown in Figure 9b The G S results available in the literature are scarce, even for the case of SWB and show considerable discrepancy, as seen in Figure 10a,b.…”

“…It can be assumed that Equation (20) leads to an accurate ation of the surface shear modulus of the 13th group atom-nitride nanotubes acro entire range of the NT diameters considered in the current study, although the err tained for NTs with D n up to 1.5 nm is slightly higher. The G S values calculated by tion (20) are shown in Figure 9b The G S results available in the literature are scarce, even for the case of SWB and show considerable discrepancy, as seen in Figure 10a,b. Xiong and Tian [54], K et al [52], Santosh et al [57], and Yan et al [61] reported shear modulus G valu enable a comparison, the respective surface shear modulus was calculated by G S = Gt n for an NT wall thickness of t n = 0.330 nm [52], 0.333 nm [61], and 0.340 nm The G S results available in the literature are scarce, even for the case of SWBNNTs, and show considerable discrepancy, as seen in Figure 10a,b.…”

“…which allows us to calculate G S without needing to know the NTs diameter, D n . The evolutions of the surface shear modulus, G S , assessed by Equation ( 15) as a function of the NT diameter, D n , together with the G S values evaluated using Equation (20), are plotted in Figure 9a for the cases of SWBNNTs, SWAlNNTs, SWGaNNTs, SWInNNTs, and SWTlNNTs. For nitride nanotubes, regardless of the NTs symmetry and the first element of the nitride compound forming the NT, the surface shear modulus is quasiconstant with increasing D n .…”

“…The possibility of tuning electronic, thermoelectric, optical, and chemical properties of two-dimensional (2D) 13th group-nitride nanostructures through the introduction of deformation [1,4,[13][14][15][16][17] points to a promising use of their 1D allotropes in the field of strain engineering. In view of the abovementioned perspectives, viable applications of boron nitride NTs as biosensors [18] and aluminium nitride NTs as gas adsorbents [19] and for drug delivery [20], as well as the suitability of gallium nitride NTs for nanoelectromechanical systems (NEMSs) [21], were considered.…”