Sensor behavior of transition-metals (X = Ag, Au, Pd, and Pt) doped Zn11-X-O12 nanostructured materials for the detection of serotonin

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

“…17,18 Hohenberg and Kohn 19 established the theoretical foundations of DFT, 19 and the basis of theory is located in the ground-state energy of molecular systems, which is purely dependent on its electron density. 20 The following studies have proven this situation using DFT in theoretical chemistry to find intermolecular/intramolecular interactions between the adsorbate and nanocage for efficient drug administration. Silva and colleagues worked on hydroxyurea solid-state properties, optical absorption measurement, and DFT calculations; their electronic structures and optical absorption spectra were achieved.…”

“…This drug’s common side effects include bone marrow suppression, psychological difficulties, headaches, and shortness of breath; it also increases the risk of developing subsequent tumors . Until now, one of the most difficult diseases to treat has been carcinomas, and while various cytotoxic medications used in chemotherapy have improved prognosis and quality of life, the side effects of these cytotoxic treatments have remained a serious issue. , Computational chemistry is a potent tool for analyzing inclusion complexes and has been demonstrated to be an efficient and effective way for assessing intermolecular interactions using noncovalent analysis, structural geometric prediction models, and so on. , Density functional theory (DFT) is the most effective method for calculating inclusion complexes since it has gained popularity for predicting physicochemical attributes and displaying molecular structures. , Hohenberg and Kohn established the theoretical foundations of DFT, and the basis of theory is located in the ground-state energy of molecular systems, which is purely dependent on its electron density …”

“… 17 , 18 Hohenberg and Kohn 19 established the theoretical foundations of DFT, 19 and the basis of theory is located in the ground-state energy of molecular systems, which is purely dependent on its electron density. 20 …”

Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

“…55 The topological significance of the bond critical point (BCP), known generally to occur in the midline of the bond path between two atomic nuclei, cannot be overemphasized as it has much bearing to the QTAIM analysis as employed in this study. 56,57 QTAIM analysis is hinged on the determination of the BCPs because several parameters such as density of alpha and beta electrons, spin density of electrons, local information entropy, reduced density gradient, average local ionization energy, and a host of many others are predicted on BCP determination which in turn depends on the nature of the electron density of the species under consideration. The results as presented in Table 6 show the different parameters considered at the abovementioned level of theory, namely, density of all electrons (ρ(r)), Laplacian of electron density (∇ 2 ρ(r)), Lagragian kinetic energy (G), Hamiltonian kinetic energy (K), potential energy density (V), energy density (H) Eigenvalues of Hessian (λ1, λ2 and λ3), ellipticity of electron density (ε), electron localization function (ELF), localized orbital locator (LOL), |λ 1 /λ 3 |, and G(r)/|V|(r).…”

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

“…The electron density ρ(r) and the second eigenvalue of the electron density Hessian matrix (λ2) can both be used to establish the type, strength, and location of the interaction. [41][42][43][44] Equation 7 could be used to define the RDG analysis.…”