Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes

Novir, Samaneh Bagheri; Aram, Mohammad Reza

doi:10.1016/j.physe.2021.114668

Cited by 18 publications

(15 citation statements)

References 46 publications

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“…In contrast, the neutral zones are shown in light yellow-green color. 82 − 84 Figure 6 shows the MEP map of the (a) drug (CEX), (b) carrier (GO/PEG), and (c) GO/PEG-CEX complex with an isosurface value is ±0.016e/Å 3 .…”

Section: Resultsmentioning

confidence: 99%

“…However, the positive regions of electrostatic potential with low electron density, which are illustrated in blue and green, have been linked to nucleophilic reactivity. In contrast, the neutral zones are shown in light yellow-green color. − Figure shows the MEP map of the (a) drug (CEX), (b) carrier (GO/PEG), and (c) GO/PEG-CEX complex with an isosurface value is ±0.016e/Å 3 .…”

Section: Resultsmentioning

confidence: 99%

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Density Functional Theory Interaction Study of a Polyethylene Glycol-Based Nanocomposite with Cephalexin Drug for the Elimination of Wound Infection

Adekoya

Sadiku

et al. 2022

ACS Omega

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In this paper, density functional theory (DFT) simulations are used to evaluate the possible use of a graphene oxide-based poly(ethylene glycol) (GO/PEG) nanocomposite as a drug delivery substrate for cephalexin (CEX), an antibiotic drug employed to treat wound infection. First, the stable configuration of the PEGylated system was generated with a binding energy of −25.67 kcal/mol at 1.62 Å through Monte Carlo simulation and DFT calculation for a favorable adsorption site. The most stable configuration shows that PEG interacts with GO through hydrogen bonding of the oxygen atom on the hydroxyl group of PEG with the hydrogen atom of the carboxylic group on GO. Similarly, for the interaction of the CEX drug with the GO/PEG nanocomposite excipient system, the adsorption energies are computed after determining the optimal and thermodynamically favorable configuration. The nitrogen atom from the amine group of the drug binds with a hydrogen atom from the carboxylic group of the GO/PEG nanocomposite at 1.75 Å, with an adsorption energy of −36.17 kcal/mol, in the most stable drug–excipient system. Drug release for tissue regeneration at the predicted target cell is more rapid in moist conditions than in the gas phase. The solubility of the suggested drug in the aqueous media around the open wound is shown by the magnitude of the predicted solvation energy. The findings from this study theoretically validate the potential use of a GO/PEG nanocomposite for wound treatment application as a drug carrier for sustained release of the CEX drug.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Density Functional Theory Interaction Study of a Polyethylene Glycol-Based Nanocomposite with Cephalexin Drug for the Elimination of Wound Infection

Adekoya

Sadiku

et al. 2022

ACS Omega

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“…Bagheri Novir et al made quantum mechanical studies of the adsorption of Remdesivir®, as an effective drug for the treatment of COVID-19 on the surface of pristine, COOHfunctionalized, and S-, Si-and Al-doped (5,5) SWCNT. Also, they concluded that the Si-doped CNT is the best nano vehicle for Remdesivir® drug delivery compared to the pristine CNT and the other functionalized and doped CNTs investigated in this study because of its better reactivity, better energetic, electronic, adsorption, and thermodynamic properties [21].…”

Section: Introductionmentioning

confidence: 82%

Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle

2021

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The adsorption energy of the BMSF-BENZ adsorbed complexes was investigated to understand the non-local dispersion interactions, with many other chemical parameters related to this subject like HOMO and LUMO, energy gap, and the time needed for the BMSF-BENZ to be desorbed from the nanotube (recovery time). Our study reveals that Al-CNT is a promising adsorbent for this drug as Eads of BMSF-BENZ/Al-CNT complexes are -22.09, -38.68, -12.89, -31.01, -27.31, -21.90, and -21.42 kcal/mol in the gas phase on the active atoms of the BMSF BENZ (Br, N8, N9, N58, O35, O41, and S), respectively. In addition, the spontaneous and favorable interaction between the BMSF BENZ and all nanoparticles was confirmed by investigating Gibbs free energy and quantum theory of atoms in molecule analysis (QTAIM) so that it can be used as an electrochemical sensor or biosensor. Furthermore, to more visualize the nature of intermolecular bonding and the strength of interaction between the BMSF-BENZ drug molecule and the nanotube, QTAIM has been widely studied in the case of drug delivery purposes. Al-CNT (4,0) can be extended as a drug delivery system and the work function type sensor.

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“…The calculated values of ΔH and ΔG were negative for all new complexes at all investigated nanotubes, meaning these new complexes were exothermic and spontaneous. ΔS with negative values indicate that the complex is ordered [44]. That's why the thermodynamic parameters show that the investigated nanotubes are more appropriate by evaluating the thermodynamic stability for Hydroxychloroquine drug delivery.…”

Section: Hydroxychloroquine Adsorption On Sic-ntmentioning

confidence: 98%

DFT study adsorption of Hydroxychloroquine for treatment COVID-19 by Al, Si and Si-C doping on carbon nanotube surface: A drug delivery simulation

Al-Sawaff

Dalgic

Kandemirli

et al. 2021

Preprint

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The aim of this study is to investigate the potential and capability of Al-CNT, Si-CNT, and SiC-NT to detect and adsorb Hydroxychloroquine (C18H26ClN3O) molecular. For this purpose, we considered different configurations for adsorbing Hydroxychloroquine drug on the surface of Al-CNT, Si-CNT, and SiC-NT nanocluster. All considered configurations are optimized using DFT theory at the 6-31G** basis set and M062x level of theory, and then from optimized structures, for each nanoparticle, we selected four stable models for the adsorption of Hydroxychloroquine from (O, N, N, and Cl) sites on the surface the selected nanoparticles. The calculated results indicate that the distance between nanocluster and drug from N site is lower than from all other locations sites for all investigated nanoparticles, and adsorption of Hydroxychloroquine from N site is more favorable especially for the Al-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of Hydroxychloroquine with Al-CNT is stronger than Si-CNT, and SiC-NT. The results clarify that SiC-NT and Si-CNT are not suitable for Hydroxychloroquine drug adsorption because of the low values of Eads, but Al-CNT is an encouraging adsorbent for this drug as Eads of Hydroxychloroquine/Al-CNT complexes are (-45.07, -15.78, -45.15, -93.53) kcal/mol in the gas phase, and (-43.02, -14.43, -43.86, -88.97) kcal/mol for aqueous solution. The energy gap of the Hydroxychloroquine/Al-CNT system is in the range of 2.32 to 3.84 eV. which is in the range of Al-CNT (2.68). Besides, the HOMO-LUMO orbitals and electrostatic potential (ESP) plots results show that the maximum positive charge is located around the nanocluster surface and the most negative charge is located around the adsorption position and Hydroxychloroquine drug surface. As well, the appropriate and spontaneous interaction between Hydroxychloroquine drug and all nanoparticles was confirmed by investigating the quantum chemical molecular descriptors and solvation Gibbs free energies of all atoms. Al-CNT can be used as an amperometric sensor to detect the Hydroxychloroquine drug molecule. Thus, we propose that the Al-CNT can be a promising candidate as a drug delivery vehicle for Hydroxychloroquine drug molecules.

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Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes

Cited by 18 publications

References 46 publications

Density Functional Theory Interaction Study of a Polyethylene Glycol-Based Nanocomposite with Cephalexin Drug for the Elimination of Wound Infection

Density Functional Theory Interaction Study of a Polyethylene Glycol-Based Nanocomposite with Cephalexin Drug for the Elimination of Wound Infection

Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle

DFT study adsorption of Hydroxychloroquine for treatment COVID-19 by Al, Si and Si-C doping on carbon nanotube surface: A drug delivery simulation

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