Unravelling performance of honeycomb structures as drug delivery systems for the isoniazid drug using DFT-D3 correction dispersion and molecular dynamic simulations.

In this study, the potential of aluminum nitride (h-AlN), boron nitride (h-BN) and silicon carbide (h-SiC) nanosheets as the drug delivery systems (DDS) of isoniazid (INH) was scrutinized through density functional theory (DFT) and molecular dynamic (MD) simulations. We performed DFT periodic calculations on the geometry and electronic features of nanosheets adsorbed with INH by the DFT functional (DZP/GGA-PBE) employed in the SIESTA code. In the energetically favorable model, an oxygen atom of the C-O group of the INH molecule interacts with a Si atom of the h-SiC at 2.077 Å with an interaction energy of -1.361 eV. Charge transfer (CT) calculation by employing the Mulliken, Hirshfeld and Voronoi approaches reveals that the monolayers and drug molecules act as donors and acceptors, respectively. The density of states (DOS) calculations indicate that the HOMO-LUMO energy gap (HLG) of the h-SiC nanosheet declines significantly from 2.543 to 1.492 eV upon the adsorption of the INH molecule, which causes an electrical conductivity increase and then produces an electrical signal. The signal is linked to the existence of INH, demonstrating that h-SiC may be an appropriate sensor for INH sensing. The decrease in HLG for the interaction of INH and h-SiC is the uppermost (up to 41%) representing the uppermost sensitivity, whereas the sensitivity trend is σ(h-SiC) > σ(h-AlN) > σ(h-BN). Quantum theory of atoms in molecules (QTAIM) investigations is employed to scrutinize the nature of the INH/nanosheet interactions. The QTAIM analysis reveals that the interaction of the INH molecule and h-SiC has a partially covalent nature, while INH/h-AlN model electrostatic interaction occurs in the system and noncovalent and electrostatic interaction for the INH/h-BN model. Finally, the state-of-the-art DFT-MD simulations utilized in this study can mimic ambient conditions. The results obtained from the MD simulation show that it takes more time to bond the INH drug and h-SiC, and the INH/h-SiC system becomes stable. The results of the current research demonstrate the potential of h-SiC as a suitable sensor and drug delivery platform for INH drugs to remedy tuberculosis.

Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular dynamic simulation.

We have investigated the interactions between a 5-aminolevulinic acid (ALA) drug and ZnO nanostructures including ZnO monolayers and ZnO nanotubes (ZnONTs) using density functional theory (DFT) calculations. In the context of the dispersion corrected Perdew-Burke-Ernzerhof (PBE) approach, the energetics, charge transfer, electronic structure and equilibrium geometries have been estimated. As ALA is adsorbed onto/into the ZnONTs and on the ZnO monolayer with interaction energies (Eint) of -2.55/-2.75 eV and -2.51 eV, respectively, the calculated Eint values and bonding distances (∼2 Å) reveal that the interaction type is chemisorption. The ZnO nanostructures showed promising performance in the ALA drug functionalization, taking into account the interaction energy values. The band gap almost remains unchanged for both of the substrates under consideration after ALA adsorption, and the semiconductor properties of the substrates are preserved, according to the analyzed density of states (DOSs) spectra. The interaction nature of the ALA-ZnO nanostructures according to the atom in molecule (AIM) analysis was found to be polar attraction with partial covalent bonding between O and Zn. Our DFT based molecular dynamic (MD) simulation results demonstrate that, in the aqueous solution, ALA moves toward the interior sidewall of the ZnONTs and ZnO nanosheet surface and binds to the Zn atom through its O (carbonyl/hydroxyl groups) and N atoms and the hydroxyl H atom was dissociated and binds to the O atom of the ZnO surface. However, in the case of ALA adsorption onto the outer surface of ZnONTs, only the O atoms of carbonyl groups bind to the Zn atom and the structure of the drug remains undestroyed during the adsorption. The current findings shed light on the polar drug adsorption/encapsulation behavior on/into ZnO nanostructures, which may encourage further use of ZnO-based nanomaterials in the field of drug delivery and bio-functionalized nanomaterials.

Computational investigation on the geometry and electronic structures and absorption spectra of metal-porphyrin-oligo- phenyleneethynylenes-[60] fullerene triads.

In this work, we focus our attention on the influence of 2nd-row transition metals on the structural geometries, electronic structures, and absorption characteristics of porphyrin linked with the C60 fullerene with oligo-p-phenyleneethynylenes (MP-C60-oligo-PPEs) compounds. The DFT/B3PW91-D3 and CAM-B3LYP-D3/6-31G (d) calculations revealed that various metals embedded within the porphyrin moiety give different bridge conformations and different HOMO-LUMO energy levels. We calculate the UV-Vis spectra and absorption parameters using the time-dependent ZINDO/S approach. Our findings indicate that all the compounds have enhanced absorptions in the visible light range, and their molecular orbital energies adopt the condition of sensitizers. However, all of the complexes except down spin states exhibit considerably charge spatial separation. The results suggest that the ZnP-C60-oligo-PPEs triad can meet the necessary conditions of the sensitizer of dye-sensitized solar cells (DSSCs) in comparison with other counterparts and could be an optimum triad compound for potential application in photovoltaic devices.

Theoretical assessments on the interaction between amino acids and the g-Mg3N2 monolayer: dispersion corrected DFT and DFT-MD simulations.

The interaction of a few amino acids (AAs) with the graphene-like magnesium nitride (g-Mg3N2) monolayer has been investigated with density functional theory (DFT) simulations. The Mg site was found to cause significant attraction with the polar active sites of AAs. Such AAs, are capable of producing electrostatics bonding with -48.012 (kcal mol-1) of interaction energy for tyrosine. The good consistency of the DFT interaction energy with the second-order Møller-Plesset method was found. Furthermore, the DFT-MD simulation of the tyrosine/g-Mg3N2 system demonstrated that this host-guest system is stable at ambient conditions. The electronic structures and quantum molecular descriptors were calculated, and the results revealed that the g-Mg3N2 monolayer is sensitive to the interaction with AAs. Our first-principles outcomes suggest comprehensive visions into the functionalization of g-Mg3N2, and anticipate its applicability as an unprecedented nanovector for AAs. In addition, g-Mg3N2 nanosheets can be utilized as biosensors for biomolecules detection. These are very hopeful for promising biological and pharmaceutical applications of g-Mg3N2.

First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C60 fullerene.

The interaction between oxazepam and C60 fullerene was explored using first-principles vdW-DF calculations. It was found that oxazepam binds weakly to the fullerene cage via its carbonyl group. The binding of oxazepam to C60 is affected drastically by nonlocal dispersion interactions, while vdW forces affect the corresponding geometries only a little. Furthermore, aqueous solution affects the geometries of the oxazepam approaching to fullerene slightly, while oxazepam binds slightly farther away from the nanocage. The results presented provide evidence for the applicability of the vdW-DF method and serve as a practical benchmark for the investigation of host-guest interactions in biological systems.

Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation.

We have investigated the adsorption properties of acetone on zigzag single-walled BNNTs using density functional theory (DFT) calculations. The results obtained show that acetone is strongly bound to the outer surface of a (5,0) BNNT on the top site directly above the boron atom, with a binding energy of -96.16 kJ mol(-1) and a B-O binding distance of 1.654 Å. Our first-principles calculations also predict that the ability of zigzag BNNTs to adsorb acetone is significantly stronger than the corresponding ability of zigzag CNTs. A comparative investigation of BNNTs with different diameters indicated that the ability of the side walls of the tubes to adsorb acetone decreases significantly for nanotubes with larger diameters. Furthermore, the stability of the most stable acetone/BNNT complex was tested using ab initio molecular dynamics simulation at room temperature.