Theoretical study of gallium nitride nanocage as a carrier for Cisplatin anticancer drug

In this paper, the possible interactions between cisplatin Cl2H6N2Pt as an anticancer drug and gallium nitride (Ga12N12) nanocage have been investigated using the DFT/b3lyp/lanl2dz(d,p) level of theory. Three different orientations were used to mimic the cisplatin adsorbed on Ga12N12. To investigate the interaction mechanism between the two components, the adsorption energies and thermodynamic parameters, the electronic properties such as the energies and orbitals distribution of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the HOMO-LUMO energy gaps (Eg), thermodynamic properties were also investigated. Additionally, some quantum molecular descriptors were calculated to understand molecular reactivity. The main results revealed that the adsorption process of the drug compound on the surface of the nanocage varies with the adsorption site. The process showed that different energies could be obtained, where the highest energy value was when the drug compound was adsorbed with the nanocage at the chlorine atom, with a value of (41.85) kcal/mol. On the other hand, the distance between the drug compound atoms was affected before and after adsorption, which proves the existence of an interaction between the drug compound and the nanocage and considers it as a drug delivery vehicle.

Study on the chemical potential of apigenin, luteolin, quercetin, and myricetin using the molecular modeling

In the present paper, the chemical potential of four flavonoids i.e. apigenin, luteolin, quercetin, and myricetin, of interest in the pharmaceutical industry was investigated using molecular modelling. The equilibrium geometry of molecular structures was calculated in the gas phase and ground state by using B3LYP hybrid functional in conjunction with a 6-311G(d,p) basis set. In order to assess the chemical potential of investigated flavonoids, the main quantum molecular descriptors, such as the dipole moment, the energy of the highest/lowest occupied/unoccupied molecular orbital, the gap energy, the electronegativity, the chemical hardness/softness, and the electrophilicity index have been computed. Also, the influence of the hydroxylation degree of chemical compounds on the chemical potential is discussed.

Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT, MD simulations

Spectroscopic analysis of 1-(2-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (FPTT) is reported. Experimental and theoretical analysis of FPTT, with Molecular Dynamics (MD) simulations, are reported for finding different parameters like: identification of suitable excipients, interactions with water, and sensitivity towards autoxidation. Molecular dynamics and docking show that FPTT can act as a potential inhibitor for new drug. Additionally, local reactivity, interactivity with water, and compatibility of FPTT molecule with frequently used excipients have been studied by combined application of density functional theory (DFT) and MD simulations. Analysis of local reactivity has been performed based on selected fundamental quantum-molecular descriptors, while interactivity with water was studied by calculations of radial distribution functions (RDFs). Compatibility with excipients has been assessed through calculations of solubility parameters, applying MD simulations.

DFT Calculations and In silico Study of Chlorogenic, Ellagic and Quisqualic acids as Potential Inhibitors of SARS-CoV-2 Main Protease Mpro

In the present work, at first, density functional theory calculations were performed to investigate the molecular structure of the Chlorogenic, Ellagic, and Quisqualic acids by CAM-B3LYP/MidiX level of theory. A detail of quantum molecular descriptors of the title compounds such as ionization potential (IP) and Electron Affinities (EA), Hardness (η), Softness (S), Electronegativity (μ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron Accepting Power (ω+) and Energy Gap (Eg) have been calculated. Pharmacokinetic properties of the title compounds and their bioactivity were investigated. In the following, a molecular docking study was carried out to screen for an effective available compound that may work as a strong inhibitor for the SARS-CoV-2 main protease Mpro. The binding energy between SARS-CoV-2 main protease Mpro and title organic acids showed a good binding affinity. Therefore, the Chlorogenic, Ellagic, and Quisqualic acids can be used for potential application against the SARS-CoV-2 main protease Mpro.

Nanostructures of PAMAM Dendrimers in Drug Delivery System for 5-Fluorouracil

In this article, we studied five noncovalent structures for adsorption of 5 fluorouracil drug (5 FL) on poly(amidoamine) G0 generation dendrimer (PAMAMG0) carrier using M06-2X and B3LYPfunctionals. We investigate the quantum molecular descriptors and the binding and solvation energies in gas phase and aqueous solution. The energetic stability of non-bonded species (PAMAMG0/5-FL1-5) was shown through evaluation of binding free energies. The solvation free energies of PAMAMG0/5-FL1-5 are negative, indicating that the solvation process is spontaneous. We considered quantum molecular descriptors such as electrophilicity power and global hardness and found reduced toxicity of 5-FL drug near PAMAMG0 carrier as well as facilitated drug release. The AIM (Atoms In Molecule) analysis for all PAMAMG0/5-FL1-5 structures demonstrated that the pseudo-hydrogen and hydrogen bonds are essential in the functionalization of PAMAMG0 with 5-FL drug. We found thatthe structure in which 5-FL drug interacts with CO functional groups of PAMAMG0 is the most stable configuration

Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes

Density functional theory (DFT) calculations were performed on a fluorouracil derivative at the B3LYP/6−31+G(d) level. Furthermore, the ONIOM method was performed to investigate the possibility of its confinement inside capped nanotubes. The results found of the structural parameters of the optimized molecule are in good agreement with experimental data. The analysis of thermodynamic properties leads us to predict that the confinement of the studied molecule inside capped nanotubes SWCNT(12,0), SWCNT(14,0), and SWCNT(16,0) is possible. The large Eg values found suggest a good stability for the studied molecule. The predicted nonlinear optical (NLO) properties of the studied molecule are much greater than those of urea. Thereby, it is a good candidate as second-order NLO material. The calculated ∆Gsol values suggest that the studied molecule is more soluble than the 5-FU molecule. The results of quantum molecular descriptors show that the studied molecule is hard electrophile and strongly reactive.

Mechanistic and energetic studies of superparamagnetic iron oxide nanoparticles as a cyclophosphamide anticancer drug nanocarrier: A quantum mechanical approach

Using Fe6(OH)18(H2O)6 as a ring cluster model for superparamagnetic iron oxide nanoparticles, noncovalent configurations and three mechanisms of covalent functionalization of superparamagnetic iron oxide nanoparticles with cyclophosphamide an anticancer drug were studied. Quantum molecular descriptors, solvation, and binding energies of noncovalent interactions were investigated the in gas and solution phases at the B3LYP and M06-2X density functional levels. In the vicinity of superparamagnetic iron oxide nanoparticles, the reactivity of the drug increases, showing cyclophosphamide can probably bind to superparamagnetic iron oxide nanoparticles through Cl ( k1 mechanism), P=O ( k2 mechanism), and NH in a six-membered ring ( k3 mechanism) groups. The activation parameters of all pathways were calculated, indicating the high barriers related to the k1 and k2 mechanisms are higher the barrier related to the k3 mechanism. The k3 mechanism is also spontaneous and exothermic and is therefore the preferred mechanism for covalent functionalization.

Remarkable Sensing Behavior of Pyrazole-based Chemosensor Towards Cu(II) Ion Detection: Synthesis, Characterization and Theoretical Investigations

We report the synthesis of a new imine based ligand, 3-((3-methoxybenzylidene)amino)-1H-pyrazol-5-ol (<b>HL</b>) and its Cu(II) complexes in 2:1 (<b>HL</b>:metal) and 1:1:1 (<b>HL</b>:metal:<b>HQ</b>) stoichiometric ratio using 8-hyroxyquinoline (<b>HQ</b>) as an additional bidentate ligand. The synthesized ligand (<b>HL</b>) and its Cu(II) complexes (<b>1</b> and <b>2</b>) are structurally characterized using FT-IR, electronic absorption and emission, NMR, MS and TGA techniques. Furthermore, the complexation of Cu²⁺ with <b>HL</b> leads to the immediate formation of brown colored solution which indicates that <b>HL</b> can act as simple colorimetric sensor for Cu²⁺ions. We further investigated that the sensor could selectively bind to the Cu²⁺ions even in the presence of competitive ions such as Mn²⁺, Fe²⁺, Co²⁺, Ni²⁺, Zn²⁺, Ag⁺ and Na⁺ions in aqueous solutions which was studied by electronic absorption spectroscopy. The <b>HL</b> ligand and corresponding Cu(II) complexes have been investigated for their reactive properties by density functional theory (DFT) calculations. Quantum molecular descriptors describing local reactive properties have been calculated in order to identify the most reactive molecule sites of title compounds. DFT calculations encompassed <a></a><a></a><a>molecular electrostatic potential (MEP), local average ionization energies (ALIE), Fukui functions and bond dissociation energies for hydrogen abstraction (H-BDE)</a>.