The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivirals against SARS-CoV-2 and that these findings should be followed by further preclinical and clinical trials to determine the safety, usefulness and feasibility of the compounds.
The angiotensin converting enzyme (ACE) I\D gene polymorphism influences the blood ACE enzyme activity. Renoprotective effect of ACE inhibitors (ACEIs) varies among patients due to genetic variation, particularly in Renin-Angiotensin-Aldosterone System genes. This study investigates the genetic variations of ACE I\D and AGT1RA1166C gene polymorphisms in the antiproteinuric effect of ACEI therapy in type 2 diabetes mellitus (T2DM) patients. This is a cross-sectional study that included 76 T2DM patients who are ACEI users, divided into two groups: T2DM without diabetic kidney disease (DKD) included 31 patients, and T2DM with DKD included 45 patients. Urine samples were taken for measurement of urine albumin and creatinine, then calcul
... Show MoreThe primary toxin class discovered in freshwater pufferfish is a category of neurotoxins called PSTs (Paralytic shellfish toxins) and pufferfish toxin has been observed to have biological, biochemical, and cytotoxic effects on cancer cell lines. Therefore, it is crucial to determine the cytotoxic activity, toxins present in the ovary of T. leiurus, and interaction between ligand (toxin compound) and receptors test. This study used the MTT method in the T47D cell lines, liquid chromatograph-tandem mass spectrometry (LC-MS/MS), and analysis of the molecular interaction using molecular docking. The ovary of T. leiurus had cytotoxicity on the T47D cell, having an IC50 value of 229.535 μg/ml, and generated a chroma
... Show MoreB3LYP density functional is utilized for probing the effect of decorating Al, Ga, and In on the sensing performance of a boron phosphide nanotube (BPNT) in detecting the 2-chloroethanol (CHE) molecule. We predict that the interaction of pure BPNT with CHE is physisorption, and the sensing response (SR) of BPNT is approximately 6.3. The adsorption energy of CHE is about − 26.3 to − 91.1, − 96.6, and − 100.3 kJ/mol, when the Al, Ga, and In metals are decorated on the BPNT surface, respectively. This indicates that the decorated metals significantly strength the interaction. Also, the corresponding SR meaningfully rises to 19.4, 41.0, and 93.4, indicating that by increasing the atomic number of metals, the sensitivity i
... Show MoreHydrogels are hydrophilic biocompatible polymers that can be used as a drug delivery material in different medical branches, including vital pulp therapy. The aim of this study is to characterize the physical and biological properties of the newly developed formula as a candidate direct pulp-capping material. The hydrogel composite was prepared from natural and synthetic origins (polyvinyl alcohol (PVA), hyaluronic acid (HA), and sodium alginate (SA)) with the incorporation of bioactive Moringa. Different formulas of hydrogel containing different concentrations were evaluated for physicochemical (FTIR, XRD, SEM, degradation, and swelling), mechanical (viscosity, folding endurance, film thickness), and biological (antioxidant, antibacterial,
... Show MoreIn this paper, thin films of undoped and nickel oxide (NiO) doped titanium dioxide (TiO2) were prepared using the chemical spray pyrolysis deposition (CSP) technique, with different concentrations of nickel oxide (NiO) in the range (3-9) wt%. The morphological, structural, electrical, and sensing properties of a gas of the prepared thin films were examined. XRD measurements showed that TiO2 films have a polycrystalline structure. AFM analysis showed that these films have a regular structure both before and after doping . The roughness of these films decreased after adding impurities but then the opposite of that took place. The electrical and gas sensing properties of titanium dioxide was also affected after dopin
... Show MoreTechnological advances have yielded new molecular biology-based methods for the diagnosis of infectious diseases. The newest and most powerful molecular diagnostic tests are available at regional and national reference laboratories, as well as at specialized centers that are certified to conduct metagenomic testing. Metagenomic assays utilize advances in DNA extraction technology, DNA sequence library construction, high throughput DNA sequencing and automated data analysis to identify millions of individual strands of DNA extracted from clinical samples. At present, metagenomic assays are only possible at a small number of special research, academic and commercial laboratories. Continued research in human and path
... Show MoreA theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)
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