B12N12 Fullerene Research Articles

Performance of C60 fullerene, pristine, and Si/Al-doped B12N12 fullerenes as potential sensor for dacarbazine drug

Performance of C60 fullerene, pristine, and Si/Al-doped B12N12 fullerenes as potential sensor for dacarbazine drug

Repurposing of monacolin K decorated BN nanoparticle on inhibition of HMG-CoA reductase: In silico approach

To identify a novel inhibitor of 3‑hydroxy-3-methyl-glutaryl-coenzyme A (HMG-CoA) reductase, the current perspective has shifted toward a B12N12 nanocage that also has cardioprotective properties. Therefore, this study identified the bioactive complexes derived from monacolin K and BN nanoparticle and determines their potential for inhibiting HMG-CoA reductase, hypolipidemic activity, and anti-apoptotic properties via molecular docking. A molecular docking study was conducted with the Auto Dock Vina software on a complex of monacolin K and the B12N12 fullerene using an in silico docking approach. The protein structures of selective HMG-COA reductase, as well as peroxisome proliferator-activated receptor-α (PPAR-α) and others, were obtained from Protein Data Bank (PDB). The binding affinity between key residues involved in the binding mode of the targets and selective complexes is identified via in silico molecular docking. A further evaluation of the ADMET properties of the selective complexes has also been carried out. B12N12 nanoparticles and monacolin K complex (A) showed higher inhibitory potential for HMG-CoA reductase than monacolin K alone. These complexes seemed to be selective to the PPAR-α and caspase3 domains. Meanwhile, complex B had the highest binding affinity to the active site of SGK, TNF- α, NF-Kβ and AMPK receptors. Furthermore, both complex A and B could inhibit inflammatory targets more efficiently. The selective B12N12 nanoparticles were assessed for their drug-likeness and ADMET analysis, confirming that the selective B12N12 nanoparticles met the Lipinski and drug-likeness criteria. It was revealed that B12N12 fullerene and monacolin K complexes have potential inhibitory HMG-COA reductase and anti-apoptotic properties, as well as activating PPAR-α and AMPK. Consequently, these cardioprotective effects lead to improved cardiovascular health.

Hybridization of B12N12 and C50 fullerene for the design of new nanobuds: A DFT study

Hybridization of B12N12 and C50 fullerene for the design of new nanobuds: A DFT study

Adsorption behavior of monacolin K onto B12N12 and B12P12 fullerenes as Cardioprotective agent: Spectroscopic and DFT study

This study identified the adsorption behavior of monacolin K (MK) onto B12N12 and B12P12 fullerenes in both vacuum and water environments and determines the structural and electronic properties via the density functional theory (DFT) method. The adsorption energy of MK onto B12N12 and B12P12 fullerenes are calculated to be −0.92(A), −1.01 (B), −0.73 (C), −0.68 eV (D), and −0.89 eV (E). Complex B in comparison with other complexes has a strong hybridization between the drug (through the oxygen head of the lactone ring) and the B12N12 surface (boron atom) because of the formation of a polar covalent bond. Changes in the dipole moment of the studied structures demonstrate enhanced solubility. According to the thermodynamic parameters, the Gibbs free energy (ΔGads) values for complexes A, B, and C are found to be −0.21, −0.30, and −0.08 eV, whereas the enthalpy (ΔHads) values for these complexes are found to be −0.86, −0.96, and −0.74 eV, respectively. After MK adsorption onto the B12N12 and B12P12 fullerenes, the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are remarkably shifted, leading to a reduction in the energy gap (Eg) values and improved their electrical conductivity. Therefore, it is predicted that MK drug onto the B12N12 fullerene might be a good delivery carrier that will be an excellent vehicle to help save people.

DFT design of novel nano-bud from B12N12 and C60 fullerene

DFT design of novel nano-bud from B12N12 and C60 fullerene

Interaction of a synthetic bio-relevant drug-molecule with C24 and B12N12 fullerene: A first-principles quantum chemical investigation

Interaction of a synthetic bio-relevant drug-molecule with C24 and B12N12 fullerene: A first-principles quantum chemical investigation

DFT investigation of BN, AlN, and SiC fullerene sensors for arsine gas detection and removal

Quantum chemical density functional theory (DFT) calculations were performed to investigate the adsorption of arsine (AsH3) gaseous substance at the surface of representative models of boron nitride (B16N16), aluminum nitride (Al16N16), and silicon carbide (Si16C16) fullerene-like nanocages. The results indicated that the adsorption processes of AsH3 could be taken place by each of B16N16, Al16N16, and Si16C16 nanocages. Moreover, the electronic molecular orbital properties indicated that the electrical conductivity of nanocages were changed after the adsorption processes enabling them to be used for sensor applications. To analyze the strength of interacting models, the quantum theory of atoms in molecules (QTAIM) was employed. As a typical achievement of this work, it could be mentioned that the investigated Si16C16 fullerene-like nanocage could work as a suitable adsorbent for the AsH3 gaseous substance proposing gas-sensor role for the Si16C16 fullerene-like nanocage.

Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption

We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine the structures of low-energy isomers of partially fluorinated fullerenes, the number of which is combinatorically huge. We found that the effective interaction of fluorine atoms on the fullerene surface can not be described within the pair approximation with sufficient accuracy. For the smallest C20 fullerene, the most robust bonding with fluorine was observed in the C20F2 isomer, whereas further fluorination was less feasible. For C60 fullerene, the most thermodynamically stable isomers were C60F2 and C60Fm with m about 40. Effective attraction energy of adsorbed fluorine atom with OH, NH2, and COOH functional groups on the C60 fullerene surface is about 1.24 eV. Vibration analysis of the stable C60Fm isomers clarified the frequencies shifts during the gradual fluorination. As to fluorinated derivatives of boron nitride cages, some of them possess extreme distortions under low fluorination. However, half- and fully-fluorinated BN fullerenes demonstrate moderate strain and strong van-der-Waals interaction with doxorubicin drug. Loading of doxorubicin on both carbon and boron nitride fullerenes with varying degrees of fluorination confirmed that fluorine concentration defines the energy of the fullerene-drug interaction. A half-fluorinated B12N12F12 cage provides the most substantial adsorption, as the fluorine atoms on its surface are more moveable and can “adjust” to the DOX molecule.

Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study

Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study

Modeling and simulation of external electric field application for diisopropyl methylphosphonate sensing through B12N12 fullerene

The external electric field can effectually enhance the electronic and optical features of low dimensional systems. Hence, the corresponding atomic structure and adsorption feature changes of a B12N12 fullerene under different applied external electric fields for dimethyl methylphosphonate (DMMP) detection were evaluated. The adsorption of DMMP on the B12N12 surface has been calculated using density functional theory (DFT) and time dependent density functional theory (TDDFT) by the PBE (Perdew-Burke-Ernzerhof) functional to study the effects of the parallel (EX) and transverse (EY) external electric fields on the structural and optoelectronic features of the pure fullerene. Through the analysis of the binding energy it is found that B12N12 fullerenes, in the presence of a parallel external electric field (EX = 0.15 a.u.), are energetically favored when compared to B12N12 fullerenes in the presence of a transverse external electric field (EY = 0.15 a.u.). The results demonstrate that a transverse external electric field ranging from 0.005 a.u. to 0.015 a.u. could enhance the DMMP sensitivity of the B12N12 fullerene (with a significant reduction of energy band gap), which potentially could aid in the development of a room temperature DMMP gas sensor. The adsorption and desorption of DMMP could be controlled by external electric field too, which has the potential for applications in itself, relative to DMMP collection and storage.

Adsorption and desorption behaviors of hydroxyurea drug on delivery systems of B12N12 fullerene and its Al-, Si- and P-dopings from theoretical perspective

The nano-based drug delivery system has become a promising strategy for improving the efficiency of therapy. In this work, the adsorption and desorption behaviours of hydroxyurea (HU) drug on the delivery system of B12N12 fullerene and its Al-, Si- and P-dopings were systematically investigated by density functional theory (DFT). We found the most stable configuration is HU drug adsorbed on B12N12 through the strong nucleophilic binding site (–C=O group). Then the doping effects on B12N12 were examined and found Al dopant dramatically improves the strength of drug-carrier interaction. The simulations in body condition show the proposed drug delivery systems of HU/B12N12 and HU/AlB11N12 can be stable in the aqueous phase but will separate in the acidic environment of tumours. We hope this comprehensive work can provide new insights for the potential application of B12N12 and its Al-doped derivative as vehicles of HU drug.

Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg‐Decoration B12N12 Fullerenes

The adsorption of Resveratrol (RSV) drug on surfaces of the pure B12N12 and Mg‐decoration B12N12 fullerenes at physiological PH was studied using density functional theory and time‐dependent density functional theory methods at the B3PW91/6‐31+G* level at T = 298.15 K and 1 atm in the solvent (water) with a dielectric constant of 78.4. The adsorption energy (Eads) of RSV on two fullerenes have investigated through hydroxyl (‐OH) groups. The adsorption effect of the RSV on the bond lengths, electronic properties, UV spectra, and excited states of B12N12 and Mg‐B12N12 is detected. Natural bond orbital analysis shows a charge transfer between the RSV and two fullerenes. The electron location function (ELF) and localized orbital locator (LOL) values show that interaction between reactive atoms of RSV (O atoms) and B atom of B12N12 are an electrostatic and partially covalent character. The study interaction of RSV with the B12N12 and Mg‐decoration B12N12 can be used in the field of drug delivery and adsorption on metal surfaces.

Theoretical Study of Adsorption of Solriamfetol Drug on Surface of the B12N12 Fullerene: A DFT/TD-DFT Approach

For the first time in the present study, we studied the adsorption effect of the Solriamfetol (SOF) on the electronic and optical properties of B<sub>12</sub>N<sub>12</sub> fullerene using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with the M062X/6- 311++G(d,p) level of theory in the solvent water. The calculated adsorption energies of SOF drug with the B<sub>12</sub>N<sub>12</sub> fullerene were computed at T= 298.15 K with the M062X functional. The UV/Vis absorption spectra were computed and investigated for the study of the significant changes in interactions between SOF and B12N12 fullerene. The IR spectra were also calculated and investigated. The calculated results indicate that the adsorption of the SOF drug from its internal NH<sub>2</sub> group on the B<sub>12</sub>N<sub>12</sub> fullerene (configuration B) has the most chemical stability rather than configuration A and C. According to the NBO results, the SOF molecule and B<sub>12</sub>N<sub>12</sub> fullerene are identified as both electrons donor and acceptor at the complexes B<sub>12</sub>N<sub>12</sub>-SOF. On the other hand, the charge transfer occurs between the bonding, anti-bonding, or nonbonding orbitals in the SOF drug and B<sub>12</sub>N<sub>12</sub> fullerene. It is found that the applied B<sub>12</sub>N<sub>12</sub> fullerene can be suitable as a drug carrier for the delivery of SOF as a drug for the treatment of excessive sleepiness.

Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study

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Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study

: In current work, the adsorption of Sulfanilamide (SLF) drug over B12N12 and Al12N12 fullerenes was studied using DFT and TDDFT calculations at the M06-2X/6-31+G** level in the solvent water for the first time. The adsorption effect of the SLF on the bonds length, electronic properties such as charge analysis, frontier molecular orbital (FMO), dipole moment and optical properties of B12N12 and Al12N12 fullerenes was investigated. The UV absorption spectra were calculated for study the significant changes are taking place in interactions between SLF and B12N12 and Al12N12 fullerenes. According to charge analysis, it is found that charge transfer occurs from SLF drug to fullerenes and from fullerene to SLF drug. The analysis of the LOL and ELF was shown the N-B and O-B bonds are greater than the other bonds, representing higher electron density localization and stronger covalent characteristic. The adsorption of the SLF from the head of N atom of sulfonamide group on the surface of B12N12 with the lower energy gap (EG) was more considerable than the head O atom and the N atom of NH2-Ar group. It is found that the applied B12N12 fullerene can be suitable as a drug carrier for the delivery of SLF drug.

Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study

Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study

Effect of Chemical Order in the Structural Stability and Physicochemical Properties of B12N12 Fullerenes

The effect of chemical order in the structural and physicochemical properties of B12N12 [4,6]-fullerene (BNF) isomers was evaluated using density functional theory and molecular dynamic calculations. The feasibility to find stable BNF isomers with atomic arrangement other than the well-known octahedral Th-symmetry was explored. In this study, the number of homonuclear bonds in the modeled nanostructures was used as categorical parameter to describe and quantify the degree of structural order. The BNF without homonuclear bonds was identified as the most energetically favorable isomer. However, a variety of BNF arrays departing from Th-symmetry was determined as stable structures also. The calculated vibrational spectra suggest that isomers with chemical disorder can be identified by infrared spectroscopy. In general, formation of homonuclear bonds is possible meanwhile the entropy of the system increases, but at expense of cohesive energy. It is proposed that formation of phase-segregated regions stablishes an apparent limit to the number of homonuclear bonds in stable B12N12 fullerenes. It was found that formation of homonuclear bonds decreases substantially the chemical hardness of BNF isomers and generates zones with large charge density, which might act as reactive sites. Moreover, chemical disorder endows BNF isomers with a permanent electric dipole moment as large as 3.28 D. The obtained results suggest that by manipulating their chemical order, the interaction of BNF’s with other molecular entities can be controlled, making them potential candidates for drug delivery, catalysis and sensing.

A comparative theoretical study on the interaction of pure and carbon atom substituted boron nitride fullerenes with ifosfamide drug

Anticancer drug delivery is now becoming an important scientific challenge as it allows localizing drug release near the tumor cell and avoiding secondary side effects. Based on the density functional theory (DFT) calculations, the adsorption of Ifosfamide (IFO) on a series of pure B12N12 and carbon-doped boron nitride, including B12N6C6 and B6N6C12 fullerenes, was carried out both in vacuum and solvent (water) environment conditions by means of PBE-1 and M06-2X functionals and 6-311 + G (d,p) basis set. The most stable chemisorption state for the IFO was through phosphoryl group (−1.21 eV) onto the B12N12 in comparison with chloroalkyl (−0.35 eV) and nitrogen atom of oxazaphosphorine ring (−1.14 eV) groups. To compare both environments, the computed results indicate that the adsorption of IFO in the solvent environment is more stable on the B12N12 (−1.27 eV), B12N6C6 (−1.86 eV), and B6N6C12 (−1.99 eV) fullerenes than in the vacuum environment. Our computational simulations represent that the amount of IFO loading is higher for the fullerenes, on the other hand, the interaction energy of IFO with B6N6C12 is greater, which can reduce its release rate.

A study on the effect of 1-butyl-4-methylpyridinium bromide adsorption on the structural and electronic properties of B12N12 nano-cage

In this study, adsorption of 1-butyl-4-methylpyridinium bromide (BMPB) on the B12N12 nano-cage have been investigated by density functional theory (DFT) at 298.15 K. Provided data clearly indicate that the adsorption behavior of this ionic liquid on B12N12 nano-cage is electrostatic in nature with an energy of −0.283 eV. Furthermore, the value of dipole moment in B12N12 fullerene interacting with ionic liquid 1-butyl-4 methylpyridinium bromide was increased from zero to 13.64 Debye, while the dipole moment value in BMPB is 9.68 Debye. Thereupon, it is simulated to calculate the geometric optimized structure, electronic properties, nuclear quadrupole resonance (NQR), nuclear magnetic resonance (NMR) studies and the natural bond orbital (NBO) analysis are conducted separately for both B12N12-BMPB and BMPB. The sensitivity of B12N12 nano-cage to BMPB was investigated and the calculated data indicate that this nano-cage is sensitive to the presence of this ionic liquid.

Electronic properties of B12N12 fullerene–like nanoclusters functionalized with Schiff bases: a DFT study

In the present study, electronic properties of B12N12 nanocage functionalized with Schiff bases are studied by means of density functional theory (DFT) calculations at wB97XD/6-31+G(d,p) computational level. Adsorption of Schiff bases on the surface of B12N12 nanocage leads to one local minimum with the adsorption energy in the range of − 63.61 and − 157.37 kJ/mol. Effect of substitution of Schiff bases with electron-donating and electron-withdrawing groups on the adsorption energy, electronic properties, and thermodynamic parameters of studied complexes has been reported. In general, adsorption of H2C=N–C6H4–R Schiff bases on B12N12 nanocage is stronger than adsorption of R2C=N–C6H5 moieties. The result of present study may be used for surface modification of B12N12 nanocage based on interaction with Schiff bases.