Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

Abstract

Theoretical examination of hydroxyurea adsorption capabilities toward the cyclodextrin surface for proper drug delivery systems was carried out utilizing DFT simulations. The study aims to assess the efficacy of doped cyclodextrin (doped with boron, nitrogen, phosphorus, and sulfur atoms) in increasing its stability and efficiency in intermolecular interactions, hence facilitating optimal drug delivery. The adsorption energies were found to follow a decreasing order of B

A Comparative DFT Investigation of the Adsorption of Temozolomide Anticancer Drug over Beryllium Oxide and Boron Nitride Nanocarriers

“…For instance, the E HOMO value for the Be 12 O 12 nanocarrier was noticed to be −10.60 eV, while the E HOMO for TMZ•••Be 12 O 12 complex within configuration A was −9.00 eV. Moreover, a noticeable decrement was found for E gap values following the adsorption process that modified the conductivity of nanocarriers . Numerically, the Be 12 O 12 nanocarrier had an E gap value of 9.93 eV that diminished to 6.85 eV for the TMZ•••Be 12 O 12 complex within configuration A.…”

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)

“…technique for the quantum theory of atoms in molecules, [33] which is as well associated with the topological study‘s parameters. The QTAIM analysis provides data on the properties of the molecules at a location known as the bond critical point (BCP) [34–35] . The topological parameters include the density of all electron ρ(r), Laplacian of electron density ∇ 2 ρ(r), Lagrangian kinetic energy G(r), Hamiltonian kinetic energy K(r), Potential energy density V(r), and the energy density H(r) [36] .…”

“…The QTAIM analysis provides data on the properties of the molecules at a location known as the bond critical point (BCP). [34][35] The topological parameters include the density of all electron ρ(r), Laplacian of electron density r 2 ρ(r), Lagrangian kinetic energy G(r), Hamiltonian kinetic energy K(r), Potential energy density V(r), and the energy density H(r). [36] The nature of the interactions and bonds established between CH2O, CF2O, CBr2O, and CClO and the POM nanocage under study can be ascertained using the topological characteristics.…”

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

“…Serotonin inhibition and reabsorption can prevent the excessive release of cytokines. Cytokines play an important role in cell differentiation and immunity and are of great importance in the field of health and disease, especially in the field of immune responses to infection and inflammation [13–14] . Recently, studies on fluvoxamine show that this drug can reduce the plasma levels of several types of inflammatory cytokines, which are involved in the phenomenon of COVID‐19, through the reabsorption of serotonin.…”

“…Cytokines play an important role in cell differentiation and immunity and are of great importance in the field of health and disease, especially in the field of immune responses to infection and inflammation. [13][14] Recently, studies on fluvoxamine show that this drug can reduce the plasma levels of several types of inflammatory cytokines, which are involved in the phenomenon of COVID-19, through the reabsorption of serotonin. The researchers believed this capability could prevent cytokine storms which result in inflammation, (one of the important symptoms of COVID-19).…”