BN Nanotube Serving as a Gas Chemical Sensor for N₂O by Parallel Electric Field

Density functional theory calculations were performed to understand the electronic properties of C₂₄, B₁₂N₁₂, B₁₂P₁₂, and (6, 0) BNNT interacted with N₂O molecule in the presence and absence of an external electric field using the B3LYP method and 6-31G** basis set. The adsorption of N₂O from O-side on the surface of (6, 0) BNNT has high sensitivity in comparison with B₁₂N₁₂ nano-cage. The adsorption energy of N₂O (O-side) on the sidewalls of B₁₂N₁₂ and BNNT in the presence of an electric field are −21.01 and −15.48 kJ mol⁻¹, respectively. Our results suggest that in the presence of an electric field, the B₁₂N₁₂ nano-cage is the more energetically notable upon the N₂O adsorption than (6, 0) BNNT, C₂₄, and B₁₂P₁₂. Whereas, our results indicate that the electronic property of BNNT is more sensitive to N₂O molecule at the presence of an electric field than B₁₂N₁₂ nano-cage. It is anticipated that BNNT could be a favorable gas sensor for the detection of N₂O molecule. © 2016, Springer Science+Business Media New York

A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes

Abstract The electronic and adsorption properties of the pristine, Al-, Ga-, and Ge-doped BN nanotubes interacted with 5-fluorouracil molecule (5-FU) were theoretically investigated in the gas phase using the B3LYP density functional theory (DFT) calculations. It was found that the adsorption behavior of 5FU molecule on the pristine (8, 0) and (5, 5) BNNTs are electrostatic in nature. In contrast, the 5FU molecule (O-side) implies strong adsorption on the metal-doped BNNTs. Our results indicate that the Ga-doped presents high sensitivity and strong adsorption with the 5-FU molecule than the Al- and Ge-doped BNNTs. Therefore, it can be introduced as a carrier for drug delivery applications. © 2015 Elsevier Ltd

A comparative theoretical study on the interaction of pure and carbon atom substituted boron nitride fullerenes with ifosfamide drug

Anticancer drug delivery is now becoming an important scientific challenge as it allows localizing drug release near the tumor cell and avoiding secondary side effects. Based on the density functional theory (DFT) calculations, the adsorption of Ifosfamide (IFO) on a series of pure B12N12 and carbon-doped boron nitride, including B12N6C6 and B6N6C12 fullerenes, was carried out both in vacuum and solvent (water) environment conditions by means of PBE-1 and M06-2X functionals and 6-311 + G (d,p) basis set. The most stable chemisorption state for the IFO was through phosphoryl group (�1.21 eV) onto the B12N12 in comparison with chloroalkyl (�0.35 eV) and nitrogen atom of oxazaphosphorine ring (�1.14 eV) groups. To compare both environments, the computed results indicate that the adsorption of IFO in the solvent environment is more stable on the B12N12 (�1.27 eV), B12N6C6 (�1.86 eV), and B6N6C12 (�1.99 eV) fullerenes than in the vacuum environment. Our computational simulations represent that the amount of IFO loading is higher for the fullerenes, on the other hand, the interaction energy of IFO with B6N6C12 is greater, which can reduce its release rate. © 2019 Elsevier B.V

DFT study of the adsorption of H2O2 inside and outside Al12N12 nano-cage

The adsorption of hydrogen peroxide (H2O2) molecule on the outer and inner surfaces of Al12N12 nano-cage in terms of energetic, geometric, and electronic properties has been investigated using the density functional theory (DFT) calculations by B3LYP-D and M06-2X methods and 6-31G** basis set. It has been found that H2O2 molecule can be strongly chemisorbed (−3.45 eV) over the outer surface of the Al12N12 nanocage, where the adsorption energy depending upon its orientation with the nano-cage. Moreover, the adsorption of two H2O2 molecules on the outside surface of adsorbent is about −2.05 eV, while the adsorption of the molecule trapped inside adsorbent is about −1.81 eV. It was found that the H2O2 adsorption on the outer and inner surfaces of Al12N12 nano-cage leads to slightly lower energy gap and increasing the dipole moment of adsorbent. © 2017, Pleiades Publishing, Ltd

Structural and electronic properties of XY-doped (AlN, AlP, GaN, GaP) C58 fullerenes: a DFT study

Structural and electronic properties of C60 fullerene nano-cages doped with GaP, GaN, AlP, and AlN were performed by density functional theory (DFT) at the B3LYP method and 6-31G** basis set. The results exhibit that AlP-doped fullerene has the most gap energy (2.383 eV), and the lowest one refers to GaN (2.283 eV), and there is not considerable difference in the range of gap energies. Therefore, it is clear that GaN has the most potential to translate electron. Hence, the use of GaN-doped fullerene in electronical devices could be more acceptable than those of AlN, AlP, and GaP. To examine the effect of the corresponding doping on the thermodynamic parameters of these systems, we have investigated parameters such as chemical potential, chemical hardness, electrophilicity, and the highest electronic charge transferred in the related structures. © 2017, Pleiades Publishing, Ltd

Computational Discovery of SARS-CoV-2 NSP 16 Drug Candidates Based on Pharmacophore Modeling and Molecular Dynamics Simulation

Non-Structural Protein 16 (NSP-16) is one of the most suitable targets for discovery of drugs for corona viruses including SARS-CoV-2. In this study, drug discovery of SARS-CoV-2 nsp-16 has been accomplished by pharmacophore-based virtual screening among some analogs (FDA approved drugs) and marine natural plants (MNP). The comparison of the binding energies and the inhibition constants was determined using molecular docking method. Three compounds including two FDA approved (Ibrutinib, Idelalisib) and one MNP (Kumusine) were selected for further investigation using the molecular dynamics simulations. The results indicated that Ibrutinib and Idelalisib are oral medications while Kumusine, with proper hydrophilic and solubility properties, is an appropriate candidate for nsp-16 inhibitor and can be effective to control COVID-19 disease. © 2022 World Scientific Publishing Company

Theoretical study on pure and doped B12N12 fullerenes as thiophene sensor

The physisorption and chemisorption of Thiophene (C4H4S) onto the B12N12, B11AlN12, and B11SiN12 fullerenes have been investigated in both gas and solvent environments by means of density functional theory calculation. We found that the higher physisorption of C4H4S in the top site of boron atom of B12N12 fullerene is − 0.14 eV (II), while in the top sites of Si and Al in B11AlN12 and B11SiN12 fullerenes were − 0.58 (VII) and − 1.08 eV (V), respectively. We believe that B11AlN12 fullerene is responsible for the increase of binding energy and reduction of the energy band gap in comparison with B11SiN12 fullerene. This data demonstrates that the increase of charge transfer and dipole moment led to the accretion of binding energy. Therefore, B11AlN12 fullerene will give additional insights of reducing sulfur contents and it also can serve as an adsorbent in the detection of the C4H4S molecule. © 2018, Springer Science+Business Media, LLC, part of Springer Nature

Effect of adsorption sensitivity of armchair single-walled BN nanotube toward thiocyanate anion: A systematic evaluation of length and diameter effects

The first-principles calculations to investigate the adsorption behavior of thiocyanate anion (SCN�) on the external surface of H-capped (6, 0), (3, 3), and Al and Ga doped (3, 3) single-walled boron nitride nanotubes (SWBNNTs) has been performed. Binding energy and the equilibrium distance corresponding to the most stable state of SCN�/(3, 3) BNNT is found to be �1.747 eV and 1.546 A, respectively, which can represent mainly a polar covalent bond. The calculation results have shown that both doped aluminum and gallium can enhance the adsorption energy of SCN� into the (3, 3) BNNTs. For the SCN� /BNNT complexes, the energy gaps, NBO, dipole moments, natural atomic orbital occupancies and global indices have been computed using DFT theoretical method at B3LYP level and 6�31G** basis set. Finally, a novel type of the adsorbent that can be used to remove of SCN� anion has been reported. © 202

Density functional theory and molecular docking studies on electronic and optical features of poly (lactic acid) interacting with celecoxib

This study aims to clarify the molecular mechanism by which celecoxib (CXB) interacts with poly (lactic acid), (PLA), microparticles using calculations from density functional theory (DFT), time-dependent density functional theory (TDDFT), and molecular docking. Chemical reactivity and binding energy parameters indicate that the interaction of CXB through the pyrazole ring with PLA (state A: -1.52 eV) is stronger due to hydrogen bonding than in states B (-0.36 eV) and C (-0.44 eV) due to weak hydrogen bonding interactions. The infrared (IR) and Ultraviolet-Visible (UV–Vis) absorption spectra reveal that both pure PLA and CXB experience shifts as a result of the interaction between CXB and PLA. The interaction between CXB (5.07 Debye) and PLA (7.33 Debye) results in an increase in the dipole moment (B: 39.86 Debye), an improvement in solubility, and a reduction in the energy gap (Eg). In comparison to free molecules, the designed models, including CXB and PLA, showed greater stability in the protein's active pocket based on molecular docking calculations. Therefore, CXB interacting with PLA acts as a potent inhibitor of tumor necrosis factor-alpha (TNF-α), cyclooxygenase-2 (COX-2), and human epidermal growth factor receptor-2 (HER2).and can be used to treat breast cancer patients as well as immune-inflammatory diseases like rheumatoid arthritis (RA)

Adsorption behavior of uracil on external surface of MgO nanotubes: A new class of hybrid nano-bio materials

In this study, geometries, binding, optical and electronic features and charge-transfer characteristics of magnesium oxide nanotubes (MgONTs) interacting with uracil pyrimidine were evaluated in both vacuum and solvent (water and toluene) environments by using density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. The binding energy of uracil was estimated to be in a range of �0.543 to �1.864 eV in vacuum, �0.347 to �1.709 eV in toluene, and �0.193 to �1.592 eV in water environments. Furthermore, the values of the binding and reaction energies are all negative meaning that the binding of uracil on MgONT is energetically favorable and the synthesis of the complex structure is possible. The results illustrate that the adsorption energy values of uracil on MgONT also follow the order of vacuum > toluene > water. Our analysis demonstrates that solvent polarity is so significant on the stability and reactivity of uracil. In contrast to vacuum and toluene environments, the dipole moment value of MgONT in water environment was significantly increased upon adsorption of uracil. Our findings illustrate that MgONT was more sensitive for detecting the uracil in vacuum environment than water and toluene environments to exploit as a biochemical sensor. © 202