Interaction of propylthiouracil, an anti-thyroid drug with boron nitride nanotube: a DFT study

Hosseinzadeh, Behzad; Beni, Alireza Salimi; Eskandari, Razieh; Karami, Marzieh; Khorram, Morteza

doi:10.1007/s10450-020-00248-x

Cited by 15 publications

(7 citation statements)

References 63 publications

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“…The BNNT configuration (5,5) was chosen for this work because it has the highest stability following anticancer drug adsorption when compared to other BNNT configurations [30].…”

Section: Model Systemmentioning

confidence: 99%

Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation

et al. 2022

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The electrical properties and characteristics of the armchair boron nitride nanotube (BNNT) that interacts with the curcumin molecule as an anticancer drug were studied using ab initio calculations based on density functional theory (DFT). In this study, a (5,5) armchair BNNT was employed, and two different interactions were investigated, including the interaction of the curcumin molecule with the outer and inner surfaces of the BNNT. The adsorption of curcumin molecules on the investigated BNNT inside the surface is a more favorable process than adsorption on the outside surface, and the more persistent and stronger connection correlates with curcumin molecule adsorption in this case. Furthermore, analysis of the HOMO–LUMO gap after the adsorption process showed that the HOMO value increased marginally while the LUMO value decreased dramatically in the curcumin-BNNT complexes. As a result, the energy gaps between HOMO and LUMO (Eg) are narrowed, emphasizing the stronger intermolecular bonds. As a result, BNNTs can be employed as a drug carrier in biological systems to transport curcumin, an anticancer medication, and thereby improve its bioavailability.

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“…The BNNT configuration (5,5) was chosen for this work because it has the highest stability following anticancer drug adsorption when compared to other BNNT configurations [30].…”

Section: Model Systemmentioning

confidence: 99%

Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation

et al. 2022

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“…SWNTs exhibited higher stability when adsorbed with a biomolecule than MWNTs [ 43 ], and when NT configuration (5,5) was compared to zig-zag and chiral configurations, the NT configuration (5,5) was found to be the most stable following biomolecular adsorption [ 25 ], so we may not expect the same behavior for MWNTs, zig-zag, and chiral configurations. For the remaining configurations, we advocate computational as well as experimental evaluations in the future.…”

Section: Resultsmentioning

confidence: 99%

“…The electrical properties of mycolactone, as well as its interactions with armchair BNNTs (5,5) and CNTs (5,5) were thoroughly explored. When compared to other NT topologies, the NT configuration (5,5) was shown to be the most stable following biomolecular adsorption [ 25 ].…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory-Based Studies Predict Carbon Nanotubes as Effective Mycolactone Inhibitors

et al. 2022

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Fullerenes, boron nitride nanotubes (BNNTs), and carbon nanotubes (CNTs) have all been extensively explored for biomedical purposes. This work describes the use of BNNTs and CNTs as mycolactone inhibitors. Density functional theory (DFT) has been used to investigate the chemical properties and interaction mechanisms of mycolactone with armchair BNNTs (5,5) and armchair CNTs (5,5). By examining the optimized structure and interaction energy, the intermolecular interactions between mycolactone and nanotubes were investigated. The findings indicate that mycolactone can be physically adsorbed on armchair CNTs in a stable condition, implying that armchair CNTs can be potential inhibitors of mycolactone. According to DOS plots and HOMO–LUMO orbital studies, the electronic characteristics of pure CNTs are not modified following mycolactone adsorption on the nanotubes. Because of mycolactone’s large π-π interactions with CNTs, the estimated interaction energies indicate that mycolactone adsorption on CNTs is preferable to that on BNNTs. CNTs can be explored as potentially excellent inhibitors of mycolactone toxins in biological systems.

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“…The reactivity chemical stability of the nanotubes was measured through global quantum molecular descriptors such as chemical potential (µ), global hardness (η) and electrophilicity index (ω), energy gap (E g ), ionization potential (I) and electronic affinity (A), as summarized in Tables 4 and 5. These parameters have been widely used for many years in computational chemistry studies [38][39][40][41] and, recently, to study the functionalization and stability of some III-V nanotubes [42][43][44][45][46]. The global hardness represents the system resistance to a charge transfer, that is, high values of η indicate greater electronic stability.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Structural Stability and Electronic Properties of Boron Phosphide Nanotubes: A Density Functional Theory Perspective

et al. 2022

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Based on the Density Functional Theory (DFT) calculations, we analyze the structural and electronic properties of boron phosphide nanotubes (BPNTs) as functions of chirality. The DFT calculations are performed using the M06-2X method in conjunction with the 6-31G(d) divided valence basis set. All nanostructures, (n,0) BPNT (n = 5–8, 10, 12, 14) and (n,n) BPNT (n = 3–11), were optimized minimizing the total energy, assuming a non-magnetic nature and a total charge neutrality. Results show that the BPNT diameter size increases linearly with the chiral index “n” for both chiralities. According to the global molecular descriptors, the (3,3) BPNT is the most stable structure provided that it shows the largest global hardness value. The low chirality (5,0) BPNT has a strong electrophilic character, and it is the most conductive system due to the small |HOMO-LUMO| energy gap. The chemical potential and electrophilicity index in the zigzag-type BPNTs show remarkable chirality-dependent behavior. The increase in diameter/chirality causes a gradual decrease in the |HOMO-LUMO| energy gap for the zigzag BPNTs; however, in the armchair-type BPNTs, a phase transition is generated from a semiconductor to a conductor system. Therefore, the nanostructures investigated in this work may be suggested for both electrical and biophysical applications.

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Interaction of propylthiouracil, an anti-thyroid drug with boron nitride nanotube: a DFT study

Cited by 15 publications

References 63 publications

Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation

Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation

Density Functional Theory-Based Studies Predict Carbon Nanotubes as Effective Mycolactone Inhibitors

Structural Stability and Electronic Properties of Boron Phosphide Nanotubes: A Density Functional Theory Perspective

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