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

2022 ◽  
Vol 12 (2) ◽  
pp. 879
Author(s):  
Suleiman Nafiu ◽  
Vitus Atanga Apalangya ◽  
Abu Yaya ◽  
Edward Benjamin Sabi
Keyword(s):  
Boron Nitride ◽  
Anticancer Drug ◽  
Density Functional ◽  
Adsorption Process ◽  
Drug Carrier ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Energy Gaps ◽  
Homo And Lumo ◽  
Homo Lumo

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.

Meso-alkynyl corroles and their cobalt(III), manganese(III) and gallium(III) complexes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 737-749
Author(s):  
Michael Haas ◽  
Sabrina Gonglach ◽  
Wolfgang Schöfberger
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Lumo Energy ◽  
Functional Theory ◽  
Energy Gaps ◽  
Peak Broadening ◽  
Homo And Lumo ◽  
Homo Lumo

We report routes towards synthesis of novel [Formula: see text]-conjugated freebase cobalt, copper, gallium and manganese meso-alkynylcorroles. UV-vis spectra show that extensive peak broadening, red shifts, and changes in the oscillator strength of absorptions increase with the extension of [Formula: see text]-conjugation. Using density functional theory (DFT), we have carried out a first theoretical study of the electronic structure of these metallocorroles. Decreased energy gaps of about 0.3–0.4 eV between the HOMO and LUMO orbitals compared to the corresponding copper, gallium and manganese meso-5,10,15 triphenylcorrole are observed. In all cases, the HOMO energies are nearly unperturbed as the [Formula: see text]-conjugation is expanded. The contraction of the HOMO–LUMO energy gaps is attributed to the lowered LUMO energies.

Theoretical Study of Adsorption CO Molecule on Palladium-Doped Boron Nitride Nanotubes

2013 ◽  
Vol 662 ◽  
pp. 233-238 ◽  
Author(s):  
Miao Sun ◽  
Jing Wen Xu ◽  
Yu Cui ◽  
Gong Lian Wu ◽  
Hui Zhang ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Density Functional ◽  
Theoretical Study ◽  
Boron Nitride Nanotubes ◽  
Density Of State ◽  
Sensitive Material ◽  
Functional Theory ◽  
Energy Gaps ◽  
The Density Functional Theory ◽  
Electronic And Structural Properties

By using the density functional theory (DFT), we have investigated CO molecules adsorbed on palladium atom doped (Pd-doped) (5, 5) and (6, 6) boron nitride nanotubes (BNNTs). In order to investigate the electronic and structural properties of all the research objects, we calculated the band gap (Eg), bind energy (Eb), and density of state (DOS). The results show that energy gaps of BNNTs reduced by doped impurity Pd atom, but there are no obvious changes with the tube diameter of Pd-BNNTs change. One impurity Pd atom substituting one B (PdB) or N atom (PdN) of pristine BNNTs can increase the reactivity with CO molecule. The energy gaps for CO molecule adsorption on the tube wall of Pd-BNNTs reduced. This indicates that Pd-doped BNNTs can be considered as nano gas sensitive material.

Density Functional Theory Study of Antioxidant Adsorption onto Single- Wall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

2019 ◽  
Vol 22 (7) ◽  
pp. 470-482
Author(s):  
Samereh Ghazanfary ◽  
Fatemeh Oroojalian ◽  
Rezvan Yazdian-Robati ◽  
Mehdi Dadmehr ◽  
Amirhossein Sahebkar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Vitamin C ◽  
Electric Field ◽  
External Electric Field ◽  
Lipoic Acid ◽  
Density Functional ◽  
Cell Interaction ◽  
Boron Nitride Nanotubes ◽  
Functional Theory

Background: Boron Nitride Nanotubes (BNNTs) have recently emerged as an interesting field of study, because they could be used for the realization of developed, integrated and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and cell targeting. Aim and Objective: With a purpose of increasing the field of BNNT for drug delivery, a theoretical investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants using (9, 0) zigzag BNNTs is shown using density functional theory. Methods: The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/ DNP (fine) level of theory. Results: In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy values in the presence of external electric field are considerably increased. Conclusion: The external electric field is an appropriate technique for adsorbing and storing antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a proper method for controlling release rate of drugs.

scholarly journals Molecular structure, NBO analysis, first hyper polarizability, and homo-lumo studies of π-extended tetrathiafulvalene (EXTTF) derivatives connected to π-nitro phenyl by density functional method

2018 ◽  
Vol 6 (1) ◽  
pp. 114
Author(s):  
Tahar Abbaz ◽  
Amel Bendjeddou ◽  
Didier Villemin
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Functional Method ◽  
Total Charge ◽  
Linear Optics ◽  
Functional Theory ◽  
Non Linear Optics ◽  
Homo And Lumo ◽  
Homo Lumo

In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of first hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. 

scholarly journals Mechanical bending effects on hydrogen storage of Ni decorated (8, 0) boron nitride nanotube : DFT study

2019 ◽  
Vol 16 (1) ◽  
pp. 299-325
Author(s):  
Atef Elmahdy ◽  
Hayam Taha ◽  
Mohamed Kamel ◽  
Menna Tarek
Keyword(s):  
Boron Nitride ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Department Of Energy ◽  
Functional Theory ◽  
Activation Barriers ◽  
The Us ◽  
Adsorption Energies ◽  
Mechanical Bending

The influence of mechanical bending to tuning the hydrogen storage of Ni-functionalized of zigzag type of boron nitride nanotubes (BNNTs) has been investigated using density functional theory (DFT) with reference to the ultimate targets of the US Department of Energy (DOE). Single Ni atoms prefer to bind strongly at the axial bridge site of BN nanotube, and each Ni atom bound on BNNT may adsorb up to five, H2 molecules, with average adsorption energies per hydrogen molecule of )-1.622,-0.527 eV( for the undeformed B40N40-? = 0 , ) -1.62 , 0-0.308 eV( for the deformed B40N40-? = 15, ) -1.589,  -0.310 eV( for the deformed B40N40-? = 30, and ) -1.368-  -0.323 eV( for the deformed B40N40-? = 45 nanotubes respectively. with the H-H bonds between H2 molecules significantly elongated. The curvature attributed to the bending angle has effect on average adsorption energies per H2 molecule. With no metal clustering, the system gravimetric capacities are expected to be as large as 5.691 wt % for 5H2 Ni B40N40-? = 0, 15, 30, 45. While the desorption activation barriers of the complexes nH2 + Ni B40N40-? = 0 (n = 1-4) are outside the (DOE) domain (-0.2 to -0.6 eV), the complexes nH2 + Ni- B40N40-? = 0 (n = 5) is inside this domain. For nH2 + Ni- B40N40-? = 15, 30, 45 with (n = 1-2) are outside the (DOE) domain, the complexes nH2 + Ni- B40N40-? = 15, 30, 45 with (n = 3-5) are inside this domain. The hydrogen storage of the irreversible 4H2+ Ni- B40N40-? = 0, 2H2+ Ni- B40N40-? = 15, 30, 45 and reversible 5H2+ Ni- B40N40-? = 0, 3H2+ Ni- B40N40-? = 15, 30, 45 interactions are characterized in terms of density of states, pairwise and non-pairwise additivity, infrared, Raman, electrophilicity and molecular electrostatic potentials. Our calculations expect that 5H2- Ni- B40N40-j = 0, 15, 30, 45 complexes are promising hydrogen storage candidates.

Density Functional Study of H2S Adsorption on Small Agn (n = 1–5)

2013 ◽  
Vol 634-638 ◽  
pp. 47-51 ◽  
Author(s):  
Jun Qing Wen ◽  
A Ping Yang ◽  
Guo Xiang Chen ◽  
Chen Jun Zhang
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Global Minimum ◽  
Electronic States ◽  
Functional Study ◽  
Functional Theory ◽  
Energy Gaps ◽  
Single Fold ◽  
Homo And Lumo

The global-minimum geometries and electronic states of AgnH2S (n=1-5) clusters have been calculated using density-functional theory. Our calculations predicate that the stable geometries of AgnH2S clusters can be got by directly adding the H2S molecule on different site of Agn clusters, Agn (n=1-5) clusters would like to bond with sulfur atom and the H2S molecule is partial to hold the top location and single fold coordination site in the clusters. After adsorption, the structures of Agn clusters and H2S molecule keep the original structures and are only distorted slightly. The averaged binding energy reveals that adsorption of H2S molecule can strengthen the stabilities of AgnH2S clusters. The second difference in energy and the energy gaps between the HOMO and LUMO of Agn and AgnH2S have been studied.

scholarly journals Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Ernesto Chigo Anota ◽  
Gregorio Hernández Cocoletzi ◽  
Andres Manuel Garay Tapia
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Heterocyclic Molecules ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractAb-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C

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