Theoretical investigation of favipiravir antiviral drug based on fullerene and boron nitride nanocages

Abstract

Smart implementation of novel advanced nanocarriers such as functionalized C 24 and B 12 N 12 nanocages is used supplement for antiviral activity 5-Fluoro-2-hydroxypyrazine-3-carboxamide (Favipiravir; Avigan; T-705), as treatment of COVID-19. The interaction energies of Favipiravir with perfect (B 12 N 12 and C 24 ) and doped (BC 23 and CB 11 N 12 ) nanocages were studied at temperatures equal to 310.15 K and 298.15 K using DFT. Our results have shown that the interaction of the Favipiravir (C O group) with BC 23 and CB 11 N 12 is more favorable than with the C 24 and B 12 N 12 nanocages in the gas and aqueous environments. Additionally, the natural bond orbital, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), energy gap, chemical reactivity, molecular electrostatic potential, and thermodynamic parameters of the optimized structure have been examined. Furthermore, the UV–Vis and infrared spectroscopy have been evaluated for the investigation of the molecular orbitals Participated in the absorption spectrum of the Favipiravir before and after the interaction with the C 24 , BC 23 , B 12 N 12, and CB 11 N 12 , sites at maximum wavelength utilizing the time-dependent density functional theory (TD-B3LYP and TD-CAM-B3LYP). The intermolecular interactions have been analyzed by non-covalent interactions (NCI) and also, the electron localization function (ELF) is discussed.

B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs

“…As visualized from Table and Figure , a slight change in electron density is observed on complexes formed between the drug molecule and COF surfaces. This is in agreement with that reported by Soliman and Abdel for favipiravir and boron nitride nanocages. COF-B-BFN, COF-Al-BGN, and COF-Al-MFN ELF values obtained ranged between 0.5 and 1 a.u.…”

Exploring the adsorption ability with sensitivity and reactivity of C12–B6N6, C12–Al6N6, and B6N6–Al6N6 heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis

“…In 4-CR, C-C bond lengths are equal and have been computed at about 1.490 Å, and in 6-CR, C-C bond lengths are also equal and have been computed at about 1.38 Å. Hence, the average C-C length in C 24 nanocage is 1.435 Å, which is consistent with the previous studies by Chang et al and Soliman et al 46,47 In order to study the electron-rich and decient regions, the HOMO and LUMO maps of the nanocages were analysed. For C 24 , except for some of the C-C bonds in 4-CR and 6-CR, 6-CR, and 6-CR junctions, the HOMO and LUMO levels were located throughout the entire cage.…”

Exploring the permeability of covid-19 drugs within the cellular membrane: a molecular dynamics simulation study

“…Furthermore, the application of fullerenes as the carriers for the FAV drug has been explored using DFT calculations. 7–9 Despite the numerous experimental 10–12 and theoretical 13–15 studies on the permeability of various drugs, MD simulations are extensively performed to investigate the drug diffusion through the cellular membrane. 16–22 Since the experimental studies are unable to investigate drug permeability through the cellular membrane in molecular details, the MD simulation is highly suggested to determine the correlation between the molecular structure and permeability of drugs into the cellular membrane.…”