Performance of ginger constituents against SARS-CoV-2 virus: A therapeutic and theoretical approach.

In the present research, ginger extracted compounds, namely; Gingerol {(1-[4'-hydroxy-3'-methoxyphenyl]-5-hydroxy-3-decanone} (1), Zingerone {(4-(4-Hydroxy-3-methoxyphenyl)-2-butanone)} (2), and Shogoals {(E)-1-(4-Hydroxy-3- methoxyphenyl) dec-4-en-3-one)} (3) have been investigated as SARS-Cov-2 inhibitors. The interaction of extracted compounds with the virus's spikes may restrict the virus's reproduction or give time to the body's immune system to detect viruses, consequently producing appropriate antibodies. Gaussian 09 with a 6-311G (d, p) basis set, UCA FUKUI, MGL implement, DSV, and LigPlus software were utilized.

A density functional theory study on the potential application of Ni and Co doped ZnO nanosheets as a carrier for ciclopirox anticancer drug.

The Ni and Co doping effect on the ciclopirox (CPX) drug delivery performance of a ZnO ‎nanosheet (ZnO-NS) was investigated theoretically. Doping Ni and Co metals into the ZnO-NS ‎increased the adsorption energy of CPX from -7.9 to -27.

Inhibitory behavior and adsorption of asparagine dipeptide amino acid on the Fe(111) surface.

Context: The inhibitory effect of asparagine (Asn) and its derivatives on iron (Fe) corrosion was studied by performing density functional theory (DFT) calculations. In this paper, the global and local reactivity descriptors of Asn in the protonated and neutral forms were evaluated. Also, the changes in reactivity were investigated when dipeptides were combined with Asn.

Exploring the role of 2D-CN monolayers in potassium ion batteries.

Context: In recent years, undivided attention has been given to the unique properties of layered nitrogenated holey graphene (CN) monolayers (CNMLs), which have widespread applications (e.g., in catalysis and metal-ion batteries).

Molecular modeling for sensing of cisplatin drug by graphdiyne: electronic study via DFT.

Context: By utilizing first-principles calculations, we studied the electronic properties of graphdiyne nanosheet (GDY) and its Si-doped counterpart, Si-GDY. Both GDY and Si-GDY sheet surfaces were examined for the drug cisplatin (CP) adsorption using adsorption energy, charge transfer, and changes in electrical conductivity as indicators. Pure GDY has little affinity for CP, according to this study.

Evaluation of a biosensor-based graphene oxide-DNA nanohybrid for lung cancer.

Lung cancer is nowadays among the most prevalent diseases worldwide and features the highest mortality rate among various cancers, indicating that early diagnosis of the disease is of paramount importance. Given that the conventional methods of cancer detection are expensive and time-consuming, special attention has been paid to the provision of less expensive and faster techniques. In recent years, the dramatic advances in nanotechnology and the development of various nanomaterials have led to activities in this context.

Theoretical Sensing Performance for Detection of Cyclophosphamide Drug by Using Aluminum Carbide (CAl) Monolayer: a DFT Study.

Because nanomaterials are highly reactive and electronically sensitive towards a variety of drug molecules, they are thought of as efficient drug sensors. In the present research study, an aluminum carbide (CAl) monolayer is employed and its interaction is examined with cyclophosphamide (CP) by performing DFT computations. The CAl monolayer is highly reactive and sensitive towards CP according to the computations.

Application of zinc oxide nano-tube as drug-delivery vehicles of anticancer drug.

Context: Zinc oxide nano-tube (ZnONT) nano-structures, which possess chemical stability and non-toxicity in the human body, are considered promising for delivering different drugs. Within this work, we scrutinized the drug delivery capability of the ZnONT and its adsorptional properties as a drug delivery vehicle (DDV) for hydroxyurea (HU) as an anti-cancer drug through density functional theory along with the solvent impacts. Based on the optimized structures, it can be suggested that Zn atoms of ZnONT are the ideal sites on this nano-tube for the adsorption of HU.

Analysis of the protection of copper corrosion by using amino acid inhibitors.

Since the human body is one of the highly aggressive environments, the materials utilized for an implant should have high resistance to degradation and corrosion. One of the commonly used biomaterials in medicine is copper (Cu). The Cu corrosion can result in the release of ions in the body with high toxicity, thereby causing inflammatory diseases.

BeO nanotube as a promising material for anticancer drugs delivery system.

In this research, the application of BeO nanotube (BeONT) as a nanocarrier for Fluorouracil (5-FU) anticancer drug has been studied by density functional theory (DFT) approach. The method B97XD with 6-31 G** basis set were employed. A precise surface study, shows that there are two directions for 5-FU adsorption that did not deliver any of the imaginary frequency vibrational spectra, identifying that all relaxation structures are at the lowest energy level.

Facile synthesis and comparative study of the enhanced photocatalytic degradation of two selected dyes by TiO-g-CN composite.

Photocatalysis is considered a useful technique employed for the dye degradation through solar light, visible or UV light irradiation. In this study, TiO, g-CN, and TiO-g-CN nanocomposites were successfully synthesized and studied for their ability to degrade Rhodamine B (RhB) and Reactive Orange 16 (RO-16), when exposed to visible light. The analytical techniques including XRD, TEM, SEM, DRS, BET, XPS, and fluorescence spectroscopy were used to explore the characteristics of all the prepared semiconductors.