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.
This paper deals with modelling and control of Euler-Bernoulli smart beam interacting with a fluid medium. Several distributed piezo-patches (actuators and/or sensors) are bonded on the surface of the target beam. To model the vibrating beam properly, the effect of the piezo-patches and the hydrodynamic loads should be taken into account carefully. The partial differential equation PDE for the target oscillating beam is derived considering the piezo-actuators as input controls. Fluid forces are decomposed into two components: 1) hydrodynamic forces due to the beam oscillations, and 2) external (disturbance) hydrodynamic loads independent of beam motion. Then the PDE is discretized usi
Numerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)2 (μ3-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density
... Show MoreA new Schiffbase derivative ligands [H4L1] and [H2L2] have been produced by condensed ophathaldehyde with ethylene diamine and [N1, N1'E, N1, N1'E)-N1, N1'-(1, 2-phenylenebis (methan-1-yl- 1ylidene)) diethane-1, 2-diamine] with 2-benzoyl benzoic acid. Schiffbase ligands have been separated and categorized by 1H, 13 C-NMR, (CHN) elemental analysis, UV-visible, mass spectroscopy and FTIR methods. Ten new coordination complexes were prepared and structurally diagnosed: [M(L1)Cl2] and [M2(L2)Cl2] where M(II) = Mn (II), Co(II), Ni(II), Cu(II) and Hg(II). The complexes have been typified by FTIR, UV-visble atomic absorption, molar conductance elemental analysis, and magnetic susceptibility. The details of the ligand (H4L1) compounds are getting a
... Show MoreThe research is to identify the legend of the seven eyes amulet of Babylonian origin and the representations it carried of the link between the Babylonian past and the Islamic present presented in the design works of the promoted products, preserving its impact in the souls as a way to avoid the act of envy, and from this was the research problem that I want to get answers to, which That is (How was the legend of the seven-eyes amulet represented in the design of industrial products?), making its goal to identify how that legend was represented within the design work of marketed industrial products, and in order to reach the answer, the research presented many concepts starting with the legend in its various forms in industrial products.
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The varied applications of polystyrene in various fields of life led to examining the cause of radiation influence on some rheological behavior of commercial Polystyrene (PS) solution in the chloroform (CHCl3) solvent. Polystyrene grains shape samples were irradiated using the radioactive element Cesium- 137 with (9 µci) activity for 10, 20, and 30 minutes. The viscosity of the polymer solution depends on the concentration and size (i.e. molecular weight) of the dissolved polymer. Experimental data showed that the radiation dose affected the value of viscosity (shear, relative, specific, and reduced). The viscosity value significantly reduced at 10 min radiation dose and when increasing the dose, the viscosity value increased
... Show MoreDiabetic nephropathy (DN) is the most common microvascular complication that may lead to chronic renal failure in diabetic patients. Till now microalbuminuria, with its restrictions, is the early marker of DN, appeared after the disease exacerbation. Thus, new biomarkers are required to predict the early onset of DN before the appearance of microalbuminuria. The aim of this study is to investigate the possible use of uVDBP in the early prediction of DN. Fifty diabetic patients with DN and 40 diabetic patients without DN for both types of diabetes were enrolled in this study. All patients were tested for uACR, uVDBP (measured by ELISA), and blood HbA1c. The results demonstrated a highly significant elevation of uAC
... Show MoreCoronary artery disease (CAD) is a major health concern and leading of death in individuals with type 2 diabetes mellitus (T2DM). Glutathione S – Transferase(GST) are known for their broad range of detoxification and in the metabolism of xenobiotics . The role of functional variants of these genes in the development of various disorder is proven. We investigated the possible role of these variants in the development of CAD in T2DM patients. In this case – control study a total of 60 patients (T2DM = 30 ; T2DM – CAD = 30) and 30 controls were included. Serum lipid profiles were measured and DNA was extracted from the blood samples. Multiplex PCR for GSTT1/M1 (present / null) polymorphism, were performed for genotyping of study pa
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