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

Al-Sawaff, Zaid H.; Dalgic, S. Sentürk; Kandemi̇rlı, Fatma

doi:10.5155/eurjchem.12.3.314-322.2143

Cited by 17 publications

(6 citation statements)

References 37 publications

(40 reference statements)

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“…𝐸 SLM = 𝐸 DEFGHIJ − K𝐸 LALEMNOI SL DEFGHIJ + 𝐸 BPNQ SL DEFGHIJ R (6) 𝐸 BI6 = K𝐸 BPNQ SL DEFGHIJ − 𝐸 BPNQ R + K𝐸 LALEMNO SL DEFGHIJ − 𝐸 LALEMNOI R (7) where Enanotube in complex, Edrug in complex are the energies of nanotube and drug with their geometries in the complex, respectively. The thermodynamical parameters were also investigated like entropy (ΔS), the change of Gibbs free energy (ΔG), and enthalpy (ΔH), to examine the structural stability by the following equations was used [37]:…”

Section: Methodsmentioning

confidence: 99%

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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Section: Methodsmentioning

confidence: 99%

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

Self Cite

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“…The thermodynamical parameters were also investigated like entropy (ΔS), the change of Gibbs free energy (ΔG), and enthalpy (ΔH), to examine the structural stability by the following equations was used [15]:…”

Section: Methodsmentioning

confidence: 99%

Theoretical study of gallium nitride nanocage as a carrier for Cisplatin anticancer drug

ALPATER¹,

Al-Sawaff²,

Kandemirli³

2021

Global J. Eng. Tech. Adv.

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In this paper, the possible interactions between cisplatin Cl2H6N2Pt as an anticancer drug and gallium nitride (Ga12N12) nanocage have been investigated using the DFT/b3lyp/lanl2dz(d,p) level of theory. Three different orientations were used to mimic the cisplatin adsorbed on Ga12N12. To investigate the interaction mechanism between the two components, the adsorption energies and thermodynamic parameters, the electronic properties such as the energies and orbitals distribution of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the HOMO-LUMO energy gaps (Eg), thermodynamic properties were also investigated. Additionally, some quantum molecular descriptors were calculated to understand molecular reactivity. The main results revealed that the adsorption process of the drug compound on the surface of the nanocage varies with the adsorption site. The process showed that different energies could be obtained, where the highest energy value was when the drug compound was adsorbed with the nanocage at the chlorine atom, with a value of (41.85) kcal/mol. On the other hand, the distance between the drug compound atoms was affected before and after adsorption, which proves the existence of an interaction between the drug compound and the nanocage and considers it as a drug delivery vehicle.

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“…It is also known that in drug delivery systems, the adsorbent must have a strong interaction with the drug, and for drug sensors, there must be less energy expenditure [33].…”

Section: Rdg Analysismentioning

confidence: 99%

A DENSITY FUNCTIONAL THEORY (DFT) STUDY ON SILICON DOPED CARBON NANOTUBE Si-CNT AS A CARRIER FOR BMSF-BENZ DRUG USED FOR OSTEOPOROSIS DISEASE

Al-Sawaff

Dalgic²,

Kandemi̇rlı³

2022

Momento

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This study aims to investigate the capability of Silicon-Doped Carbon Nanotube (Si-CNT) to detect and adsorb the BMSF-BENZ ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl)phenyl]methyl}-2-[4- (propane-2-))yl)phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we considered different configurations for adsorbing BMSF-BENZ drugs on the surface of the Si-CNT nanotube. All considered configurations are optimized using the density functional theory (DFT) at the 6-31G∗∗ basis set and B3LYP-B97D level of theory. Then from optimized structures, for each nanoparticle, we selected seven stable locations for the adsorption of BMSF-BENZ in (Br, N8, N9, N58, O35, O41 and S) active atoms on the surface of the selected nanoparticle. The quantum theory of atoms in molecules (QTAIM), reduced density gradient (RDG) analysis, and molecular orbital (MO) analysis were also established. The calculated results indicate that the distance between nanotube and drug from the N8 site is lower than from all other locations sites for all investigated complexes, and adsorption of BMSF-BENZ from the N8 site is more favorable for the Si-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of BMSF-BENZ with Si-CNT is a promising adsorbent for this drug as Adsorption energy Eads of BMSF-BENZ/Si-CNT complexes are (-13.08, -43.50, -17.90, -31.29, -25.57, -16.56, and -28.05) kcal/mol in the gas phase. As well, the appropriate and spontaneous interaction between the BMSF-BENZ drug and Si-CNT nanoparticle was confirmed by investigating the quantum chemical molecular descriptors and solvation Gibbs free energies of all atoms.

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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

Cited by 17 publications

References 37 publications

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

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

Theoretical study of gallium nitride nanocage as a carrier for Cisplatin anticancer drug

A DENSITY FUNCTIONAL THEORY (DFT) STUDY ON SILICON DOPED CARBON NANOTUBE Si-CNT AS A CARRIER FOR BMSF-BENZ DRUG USED FOR OSTEOPOROSIS DISEASE

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