Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations

Density functional theory (DFT) computing was used in this study to examine the feasibility for detecting the interaction of nitrogen ([email protected]), oxygen ([email protected]), and chlorine ([email protected]) with the surface of an aluminum nitride (Al12N12) nanocluster. The DFT/PBE0-D3/aug-cc-pVDZ approach was heavily utilised in the computations of the quantum electronic structural characteristics, interaction energies, and sensing parameters. Fascinatingly, the results showed that [email protected], with a value of 2.04 eV, possessed a higher energy gap, making it the most stable among the spatial orientations. Meanwhile, [email protected] had the lowest energy gap of 1.55 eV, making it the least stable and more reactive compound. More so, the natural bond analysis (NBO) analysis indicated that [email protected] has the highest energy of perturbation among adsorption atoms. However, a decrement was observed in the energy value for [email protected], [email protected], and [email protected] with energy values of 1.55, 1.82, and 2.04 eV, respectively, compared to the energy gap value of 2.37 eV of the Al12N12 nanocluster. Also, the adsorption study showed that [email protected] interaction had the greatest negative adsorption energy of -2.466 eV and thus, possesses the fastest recovery time of 3.3E-158 s. The recovery time for [email protected] was 1.6E-156 s, and the least responsive was [email protected] with a recovery time of 1.94E-86. [email protected] indicated the fastest response with a time of 1.616 s, followed by 1.757 s for [email protected], and the least responsive was [email protected] with 1.881 s. Thus, it can be inferred that [email protected] is the most preferred spatial orientation and interaction site of ochratoxin upon interaction with the AlN surface due to its high adsorption energy, stability, perturbation energy, and recovery time. Using the aforementioned method, this study provides valuable insights into the interactions of Ochra with the AlN surface and its potential as a sensing material

Acetylacetone and imidazole coordinated Re(I) tricarbonyl complexes: Experimental, DFT studies, and molecular docking approach

The research work presents the synthesis, spectral characterization (UV, FT-IR, and NMR), and modelling of tricarbonyl rhenium complexes (R1, R2, R3, R4, and R5) bearing the β-diketone ligand and acetylacetone (Acac) for potential application as cancer drugs. The theoretical investigation was carried out within the framework of density functional theory (DFT) computation at the ωB97XD/Gen/6–311++G (d,p)/LanL2DZ level of theory. The studied rhenium complexes: fac-[Re(Acac)(CO)3(H2O)] (R1),fac-[Re(Acac)(CO)3(Py)] (R2), fac-[Re(Acac)(CO)3(Im)] (R3), fac-[Re(Acac)(CO)3(1-CH3Im)] (R4),fac-[Re(Acac)(CO)3(Pz)] (R5) follows an increasing pattern of stability: R5 < R4 < R2 < R3 < R1, with energy gap values of 6.4487, 6.6281, 7.6758, 7.7487 and 8.0608 eV respectively. The MolDock score ranges from -65.769 to -42.141 kcal/mol compared to the much smaller value of -13.191 kcal/mol for Cisplatin (Cispt) interaction with 2ES3, indicating that the rhenium complex ligands exhibit higher inhibitory activities against TNC to promote apoptosis and regulate cell cycle associated with breast cancer compared to Cispt. The highest score is R4 at -115.954 with HBond energy of -2.923 kcal/mol, then followed by R2 with a score of -103.773 and H-Bond energy bond of -0.392 kcal/mol due to only Steric interaction and R3 with a score of -102.885 and H-bond of -0.2259 kcal/mol due to steric interaction with Phe16(I), Val17(I), Cys53(B) amino acid similar to R2. Due to their stability and MolDock score, R2 and R3 complexes exhibit the potency to be used as potential anti-breast cancer drug participants

Quantum capacitances of transition metal-oxides (CoO, CuO, NiO, and ZnO) doped graphene oxide nanosheet: Insight from DFT computation

Density functional theory (DFT) computation has been utilized to explore the effects of the transition metal oxides: CoO, CuO, NiO, and ZnO doping on the electronic properties, structural, and quantum capacitances of graphene oxide nanosheet. From the magnetic moment analysis CoO@GO was observed to have higher magnetic moment of 11.688 μB compared to the studied the transition metal oxide doped systems. Investigation into the electronic properties revealed that NiO@GO attained higher energy gap with value of 0.144 eV. It was observed that the GO O/C affects the bandgaps of the modelled systems. Perturbation theory analysis of fock matrix showed that CoO@GO and CuO@GO possessed higher second order stabilization energy with values 238.56 kcal/mol and 208.94 kcal/mol respectively. From the quantum capacitance studies, it was observed that the value of CQ for graphene oxide (GO) increased slightly from 72.276 µF/cm2 to ZnO@GO (121.550 µF/cm2) > NiO@GO (93.870 µF/cm2) > CoO@GO (90.52 µF/cm2) > CuO@GO (89.375 µF/cm2). The results obtained herein can provide an effective and simple new idea for the design of graphene-based supercapacitors that possess high energy density

Assessing the performance of Al₁₂N₁₂ and Al₁₂P₁₂ nanostructured materials for alkali metal ion (Li, Na, K) batteries

This study focused on the potential of aluminum nitride (Al12N12) and aluminum phosphide (Al12P12) nanomaterials as anode electrodes of lithium-ion (Li-ion), sodium-ion (Na-ion), and potassium-ion (K-ion) batteries as investigated via density functional theory (DFT) calculations at PBE0-D3, M062X-D3, and DSDPBEP86 as the reference method. The results show that the Li-ion battery has a higher cell voltage with a binding energy of −1.210 eV and higher reduction potential of −6.791 kcal/mol compared to the sodium and potassium ion batteries with binding energies of −0.749 and −0.935 eV and reduction potentials of −6.414 and −6.513 kcal/mol, respectively, using Al12N12 material. However, in Al12P12, increases in the binding energy and reduction potential were observed in the K-ion battery with values −1.485 eV and −7.535 kcal/mol higher than the Li and Na ion batteries with binding energy and reduction potential −1.483, −1.311 eV and −7.071, −7.184 eV, respectively. Finally, Al12N12 and Al12P12 were both proposed as novel anode electrodes in Li-ion and K-ion batteries with the highest performances.Publisher PDFPeer reviewe

Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations

Breast cancer continues to be the biggest cause of mortality for women worldwide, taking the lives of millions each year. As a result, scientists are now exploring the possibility of metal-based complexes as anticancer therapies. Notwithstanding, polypyridyl coordinated Re(I) complexes have demonstrated tremendous promise as cancer-fighting medications. Therefore, the intent of this research is to investigate theoretically the spectral properties, compute density functional theory (DFT), and simulate molecular docking of polypyridyl coordinated Re(I) complexes containing functionalized 2,2′-bipyridine N,N′-donor bidentate ligands: 5,5′-DiMBpy coordinated in (1a), 4,4′-DiMBpy coordinated in (2a), and 4,4′-DiMoxBp coordinated in (3a) for cancer therapy application. Intriguingly, the complex Re(2a) achieved the greatest MolDock score and H-bond energy following interactions with the target receptors utilized, followed by Re(1a) and Re(3), respectively. Thus elucidating the studied compounds to be efficient in the mitigation of breast cancer.</p

Investigating the intermolecular interactions in the explicitly solvated complexes of lomustine with water and ethanol

Lomustine is an alkylating chemotherapy drug that is used to treat diverse types of cancer, including brain tumors, Hodgkin's lymphoma, and non-Hodgkin's lymphoma, which works by interfering with the DNA in cancer cells, preventing them from dividing and growing. As such the lipid bilayer of the cell and body fluids provides the environments in which lomustine (lmt) performs its biological function. Chemical reactions involving biological systems occur in the liquid phase, where accurate modeling of the reaction pathways considers the influence of the solvent used. Implicit solvation adequately accounts for these effects but falls short when evaluating solvent-solute interactions. This study aims to explore the structures, thermodynamics, reactivity, UV–vis spectroscopy, energy decomposition analysis, and the interaction energies of lmt with molecules of water and ethanol (n = 1, 2, and 3), using density functional theory (DFT) at the ωB97XD/6–311++G (d, p) level of theory. The thermodynamics results reveal that the polarity of water molecules significantly influences the interaction strength of the studied systems as the interaction observed between lmt with W1, Et1, and Et2 is feasible and spontaneous, compared to others. The stability of the different clusters depends on the intermolecular hydrogen bonds formed between the drug and the polar solvent as explicated by the H-bond interaction distance. Also, the interaction of lmt with each of the solvents causes a slight deformation in the geometry of the lmt, moreover, the reactivity descriptors predicted the interaction of lmt to increase with a corresponding increase in the addition of water molecules

Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots

Inorganic arsenic compounds are frequently found to occur naturally or as a result of mining in soils, sediments, and groundwater. Organic arsenic exists mainly in fish, shellfish, and other aquatic life and as a result of this, it may be contaminated in edible consumables such as rice and poorly purified drinking water. Exposure to this toxic gas can cause severe lung and skin cancer as well as other related cancer cases. Therefore, the need to develop more efficient sensing/monitoring devices to signal or detect the presence of excessive accumulation of this gas in our atmosphere is highly demanding. This study has effectively employed quantum mechanical approach, utilizing density functional theory (DFT) to investigate the nanosensing efficacy of metal-decorated coronene quantum dot (QD); (CadecQD, AldecQD, KdecQD, and MgdecQD) surface towards the efficient trapping of AsH3 gas molecule in an attempt to effectively detect the presence of the gas molecule which would help in reducing the health risk imposed by the AsH3. The result obtained from the electronic studies reveals that the engineered molecules interacted more favorably at the gas and water phase than other solvents, owing to their varying calculated adsorption energies (Eads). It was observed that the decoration of potassium and aluminum into the QD surface enhanced the adsorption process of AsH3 gas onto KdecQD and AldecQD surfaces with a comparably moderate level of stability exhibited by the said systems, which is evidently shown by the excellent energy gap (Eg) of 6.9599 eV and 7.3313 eV respectively for the aforementioned surfaces

Ab-initio study of structural, electronic, phonon, X-ray spectroscopy, and the optoelectronic properties of D-block metals (Cr, Mn, Co, and Ni) substitution of barium oxide based-perovskites

Recently, transition metal doped superlattice has shown an anomalous optical band gap of 1.6 eV, about 1 eV lower than either parent element (Barium) majorly, making it appropriate for several applications including magnetism and superconducting materials. In the current study, the structural, electronic, phonon, thermodynamic, and the magnetic ordering of BaXO3 (X = Cr, Mn, Co, and Ni) has been examined using density functional theory (DFT). From the results, the investigated materials show a ferromagnetic behavior with the band gap of range 0.95–1.04 eV, and average absolute magnetization are 2.64, 3.67, 3.19, and 0.01 Bohr magneton/cell for BaCrO3, BaMnO3, BaCoO3, and BaNiO3, respectively. Furthermore, it is conceivable that the Compton profiles of BaXO3(X= Cr, Mn, Co, and Ni) are magnetic due to the substantial exchange-correlation dependence of their Compton profiles, which is shown from the phonon and X-ray distributions, thermodynamic calculation, and mechanically portrayed features of BaXO3. It was further discovered that doping could increase each TM (Cr, Mn, Co, and Ni) atom's magnetic moment. This study demonstrates a novel method for utilizing this revolutionary kind of cubic ferrites for spintronic applications in solid-state electronics

Superconductivity, quantum capacitance, and electronic structure investigation of transition metals (X = Y, Zr, Nb, Mo) encapsulated silicon nanoclusters (Si59X): Intuition from quantum and molecular mechanics

Silicon nanoclusters (SiNCs) have unique structural and electronic properties that make them promising candidates for energy storage devices such as batteries, supercapacitors, and solar cells. This study theoretically investigated the superconducting and capacitance properties of transition metal (TM) doped silicon nanoclusters using density functional theory (DFT) calculations. The electronic and ionic conductivity, as well as the non-linear optic property, of TM-doped silicon nanoclusters herein, were analyzed to determine their potential as capacitor electrodes. The effects of temperature on electronic and ionic conductivity were also studied. The results suggest that TM doping enhances the superconducting and capacitance properties of silicon nanoclusters. The electronic conductivity was found to increase with increasing temperature, while the ionic conductivity showed a nonlinear relationship with temperature. Furthermore, it was observed that the doping of studied certain TM elements, such as Nb and Mo, leads to the formation of metallic states within the HOMO-LUMO energy range, indicating their potential for superconducting behaviour. The HOMO-LUMO analysis also reveals the electronic band structure and the bandgap of TM-doped silicon nanoclusters, showing that the dopants can tune the bandgap, resulting in improved superconductivity capacitance. The NBO analysis reveals the nature of bonding between the dopant atoms and the silicon atoms, indicating that charge transfer between the dopants and the silicon atoms plays a crucial role in enhancing the electronic properties Additionally, the stability of TM-doped silicon nanoclusters was analyzed, and it's found that the doping with TM elements resulted in stable structures. The result strongly suggested that doping with Y, Zr, Nb, and Mo enhances the capacitance at different voltages and conductivity at elevated temperatures especially as the electronic configuration of the d-orbital of the dopant evolves. Overall, this study provides valuable insights into the potential of TM-doped silicon nanoclusters as efficient materials for superconducting and capacitive applications.Ministry of Education and Science of the Russian Federation24 month embargo; first published 04 November 2023This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at [email protected]

Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation

In this study, two novel derivatives of naphthalene-2-sulfonic acid: 6-(((1S,5R)-3,5-dichloro-2,4,6-triazabicyclo [z3.1.0]hex-3-en-1-yl)amino)-5-((E)-phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS1) and (E)-6-((4,6-dichloro-1,3,5-triazine2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS2) have been synthesized and characterized using FT-IR, UV-vis, and NMR spectroscopic techniques. Applying density functional theory (DFT) at the B3LYP, APFD, PBEPBE, HCTH, TPSSTPSS, and ωB97XD/aug-cc-pVDZ level of theories for the electronic structural properties. In-vitro analysis, molecular docking, molecular dynamic (MD) simulation of the compounds was conducted to investigate the anti-inflammatory potential using COXs enzymes. Docking indicates binding affinity of −9.57, −9.60, −6.77 and −7.37 kcal/mol for DTPS1, DTPS2, Ibuprofen and Diclofenac which agrees with in-vitro assay. Results of MD simulation, indicates sulphonic group in DTPS1 has > 30% interaction with the hydroxyl and oxygen atoms in amino acid residues, but > 35% interaction with the DTPS2. It can be said that the DTPS1 and DTPS2 can induce inhibitory effect on COXs to halt biosynthesis of prostaglandins (PGs), a chief mediator of inflammation and pain in mammals. Communicated by Ramaswamy H. Sarma</p