Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight

Allal, Hamza; Belhocine, Youghourta; Rahali, Seyfeddine; Damous, Maamar; Ammouchi, Nesrine

doi:10.1007/s00894-020-04388-3

Cited by 25 publications

(10 citation statements)

References 100 publications

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“…The calculated quantum chemical parameters [52][53][54] such as frontier molecular orbitals (HOMO and LUMO), HOMO-LUMO energy gap, dipole moment (µ) [55] and the percentage of variation of HOMO-LUMO gap |ΔE g | [56,57] can be useful for rationalizing the electronic properties of both γ-CD and the formed inclusion complex BaP/γ-CD. The computed values for these quantities are listed in Table 2.…”

Section: Electronic and Sensing Properties Of γ-Cd Towards Bapmentioning

confidence: 99%

Molecular DFT Investigation on the Inclusion Complexation of Benzo[a]pyrene with γ-Cyclodextrin

Mesri¹,

Belhocine²,

Messikh³

et al. 2021

MHC

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The complexation process between benzo[a]pyrene (BaP) and γ-cyclodextrin (γ-CD) was computationally studied using DFT methodology. Several initial configurations of the interaction of BaP with γ-CD were explored to determine the most stable inclusion complex. According to the calculated complexation energies, the BaP/γ-CD complex is found to be the most favorable energetically when the BaP guest is totally entrapped into γ-CD cavity. The inclusion process involving the encapsulation of two guests BaP in the cavity of γ-CD is also thermodynamically favored. Van der Waals interactions play a determinant role in stabilizing BaP/γ-CD and 2BaP/γ-CD complexes.

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Section: Electronic and Sensing Properties Of γ-Cd Towards Bapmentioning

confidence: 99%

Molecular DFT Investigation on the Inclusion Complexation of Benzo[a]pyrene with γ-Cyclodextrin

Mesri¹,

Belhocine²,

Messikh³

et al. 2021

MHC

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“…In this field, computational chemistry is an efficient tool, providing answers about the nature and effect of molecule/surface interactions. − In particular, density function theory (DFT) uses quantum chemical principles to describe the utility of the adsorption mechanism between the molecule and nanomaterial surface. , For instance, Bensghaïer et al studied the interaction between carbon nanotubes (CNTs) and some diazotized dyes . To justify the obtained results, they studied the mechanism of adsorption dyes using DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

Adsorption Behavior of Congo Red onto Barium-Doped ZnO Nanoparticles: Correlation between Experimental Results and DFT Calculations

et al. 2021

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Ba-loaded ZnO nanoparticles (Ba/ZnO) were obtained by the co-precipitation process and employed as a sorbent for Congo Red (C 32 H 22 N 6 Na 2 O 6 S 2 ) dye (CR). Physicochemical parameters such as particle size, pH, and contact time were checked to characterize the adsorption process. The maximum adsorption capacity of Ba/ZnO NPs for CR (1614.26 mg/g) proves its potential utility in the elimination of CR dye from wastewater. The adsorption mechanism was studied via infrared spectroscopy and density functional theory calculations. The geometrical parameters and electronic properties of the CR-Ba/ZnO complex, particularly the interaction energy, the density of states, and the charge transfer, highlighted the Ba-ion mediation in the chemical bond formation between CR and the surface. The interaction between CR and Ba-doped ZnO has found to show strong chemisorption with charge transfer between the SO 3 − group and adsorbed Ba 2+ ion on the surface.

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“…Computational chemistry simulations are an efficient tool that can provide valuable insight into the inclusion process and the nature of non-covalent interactions occurring in host-guest complexes [27][28][29][30][31][32]. In particular, density functional theory (DFT) is well-suited for investigating these systems and predicting their energetic and structural properties [33][34][35].…”

Section: Introductionmentioning

confidence: 99%

A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with β-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19

et al. 2021

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The encapsulation mode of dexamethasone (Dex) into the cavity of β-cyclodextrin (β-CD), as well as its potential as an inhibitor of the COVID-19 main protease, were investigated using density functional theory with the recent dispersion corrections D4 and molecular docking calculations. Independent gradient model and natural bond orbital approaches allowed for the characterization of the host–guest interactions in the studied systems. Structural and energetic computation results revealed that hydrogen bonds and van der Waals interactions played significant roles in the stabilization of the formed Dex@β-CD complex. The complexation energy significantly decreased from −179.50 kJ/mol in the gas phase to −74.14 kJ/mol in the aqueous phase. A molecular docking study was performed to investigate the inhibitory activity of dexamethasone against the COVID-19 target protein (PDB ID: 6LU7). The dexamethasone showed potential therapeutic activity as a SARS CoV-2 main protease inhibitor due to its strong binding to the active sites of the protein target, with predicted free energy of binding values of −29.97 and −32.19 kJ/mol as calculated from AutoDock4 and AutoDock Vina, respectively. This study was intended to explore the potential use of the Dex@β-CD complex in drug delivery to enhance dexamethasone dissolution, thus improving its bioavailability and reducing its side effects.

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Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight

Cited by 25 publications

References 100 publications

Molecular DFT Investigation on the Inclusion Complexation of Benzo[a]pyrene with γ-Cyclodextrin

Molecular DFT Investigation on the Inclusion Complexation of Benzo[a]pyrene with γ-Cyclodextrin

Adsorption Behavior of Congo Red onto Barium-Doped ZnO Nanoparticles: Correlation between Experimental Results and DFT Calculations

A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with β-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19

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