Unravelling the adsorption performance of BN, AlN, GaN and InN 2D nanosheets towards the ciclopirox, 5-fluorouracil and nitrosourea for anticancer drug delivery motive: A DFT-D with QTAIM, PCM and COSMO investigations

Ahmed, Tanvir; Rahman, Md. Aminur; Piya, Afiya Akter; Shamim, Siraj Ud Daula

doi:10.1016/j.comptc.2022.113797

Cited by 26 publications

(14 citation statements)

References 83 publications

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“… 50 Similar to 6-31G** Gaussian basis sets, the DNP basis set has a comparable accuracy. 51 , 52 DFT calculations were performed with long-range dispersion correction using the Grimme method. 53 − 55 The geometry optimization convergence tolerances were set to 0.002 Ha/Å for the force, 10 –5 Ha for the energy, and 0.005 for the displacement, with the electronic SCF tolerance set to 10 –6 Ha (1 Ha = 27.21 eV).…”

Section: Methodsmentioning

confidence: 99%

“…The CEX drug molecule was also modeled, and then the structure was optimized along with the GO and PEG structures using the DMol 3 module within Materials Studio 2020 software at B3LYP exchange–correlation with the DNP basis set . Similar to 6-31G** Gaussian basis sets, the DNP basis set has a comparable accuracy. , DFT calculations were performed with long-range dispersion correction using the Grimme method. − The geometry optimization convergence tolerances were set to 0.002 Ha/Å for the force, 10 –5 Ha for the energy, and 0.005 for the displacement, with the electronic SCF tolerance set to 10 –6 Ha (1 Ha = 27.21 eV). To accurately find the most thermodynamically favorable configuration for the drug–excipient system, an adsorption calculation was performed using Adsorption Locator module within Materials Studio 2020 software.…”

Section: Methodsmentioning

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: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

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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“…43 To gain a further better revelation about the characteristics of the interactions, QTAIM analysis was performed on the considered complexes. 44,45 In this investigation, all parameters mentioned earlier were computed and all states were optimized once again in water media using the same theories.…”

Section: Computational Detailsmentioning

confidence: 99%

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

et al. 2022

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“…14 Nanostructures such as nanocages, nanotubes, and nanosheets have been reported as storage materials for hydrogen molecules. 15 Hu et al, for example, investigated the adsorption capacity and reversibility of C 7 N 6 monolayers as hydrogen storage media. In their work, they discovered spontaneous H 2 adsorption on a C 7 N 6 monolayer with an adsorption energy of 0.187−0.202 eV.…”

Section: Introductionmentioning

confidence: 99%

“…The large surface area, high strength, chemical and thermal stability, and good conductivity that characterize nanostructures have attracted a lot of attention as a hydrogen storage material . Nanostructures such as nanocages, nanotubes, and nanosheets have been reported as storage materials for hydrogen molecules . Hu et al, for example, investigated the adsorption capacity and reversibility of C 7 N 6 monolayers as hydrogen storage media.…”

Section: Introductionmentioning

confidence: 99%

Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

et al. 2023

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While hydrogen combustion generates a lot of energy and can be done in a variety of ways, the primary challenge in utilizing hydrogen energy is obtaining an efficient hydrogen storage material. Herein, the potential of Ga12As12 as a hydrogen adsorbent and storage material was investigated within the framework of density functional theory (GGA-DFT) computations at the B3LYP-GD3BJ/def2tzvp level of theory. The study was systematically conducted by increasing the number of molecular hydrogen adsorptions (n = 1–4) at Ga- and As- sites of the Ga12As12 adsorbent material. Results showed that adsorption on the As site is preferred as the hydrogen binding on this site is closer to the DoE requirement. Via DFT-GGA with the incorporation of D3 dispersion, we demonstrated that the Ga12As12 nanocluster can store up to four molecular hydrogens with a calculated gravimetric wt % of 5.71%, closer to the 6.5 wt % proposed by the DoE. Average binding energies for both As and Ga adsorption sites were observed to be −0.49 and −0.84 eV, respectively, which is within the range of H2 adsorption energy according to DoE. The electronic properties, thermodynamics, and the density of state disclosed a linear relationship with the increase in H2 adsorption. This trend is also seen in the adsorption energy, which shows a higher adsorption range as the number of hydrogen molecules on the Ga12As12 nanocage increases. Ab initio molecular dynamics simulations divulged that the studied system is considerably stable both at room temperature and at extreme temperatures. Based on the utilization of GGA exchange correlations, confirmation of stability via ab initio MD simulations, high desorption temperature (1454 K), and the computed gravimetric wt % (5.71), which is close to the DoE standard (6.5%), we strongly believe that proper surface engineering of the studied Ga12As12 nanocluster could further improve the overall properties and suitability toward hydrogen storage applications.

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Unravelling the adsorption performance of BN, AlN, GaN and InN 2D nanosheets towards the ciclopirox, 5-fluorouracil and nitrosourea for anticancer drug delivery motive: A DFT-D with QTAIM, PCM and COSMO investigations

Cited by 26 publications

References 83 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

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

Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

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Unravelling the adsorption performance of BN, AlN, GaN and InN 2D nanosheets towards the ciclopirox, 5-fluorouracil and nitrosourea for anticancer drug delivery motive: A DFT-D with QTAIM, PCM and COSMO investigations

Cited by 26 publications

References 83 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

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

Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications

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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

Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications