Objective: Hesperidin (HSP) is a pharmacologically active organic compound found in citrus fruits and peppermint. We synthesized a new HSP derivative by reacting it with 5-Amino-1,3,4-thiadiazole-2-thiol in acetic acid. Methods: This compound was characterized by Fourier-transform infrared, proton nuclear magnetic resonance, and electron impact mass spectra. A molecular docking study explores the predicted binding of the compound and its possible mode of action. Bioavailability, site of absorption, drug mimic, and topological polar surface was predicted using absorption, distribution, metabolism, and excretion (ADME) studies. Results: The docking study predicts that the new compound binds to the active sites of Aurora-B and the MST3 pocket and has good ADME properties. Moreover, the thiazole ring and the presence of the electron releasing groups and hydrogen bond interaction with amino acid residues within the active sites play an important role in enhancing the antioxidant activity. Conclusion: In the present study, a new HSP derivative has been synthesized and characterized successfully and a theoretically promising antioxidant and anticytotoxic active agent introduced. We have shown the detailed binding analysis of 1,3,4-thiadiazol and hydrogen bonds with the inhibitor binding cavity of Aurora B and MST3. This could provide the development of some effective compounds against different diseases.
Radial density distribution function of one particle D(r1) was calculated for main orbital of carbon atom and carbon like ions (N+ and B- ) by using the Partitioning technique .The results presented for K and L shells for the Carbon atom and negative ion of Boron and positive ion for nitrogen ion . We observed that as atomic number increases the probability of existence of electrons near the nucleus increases and the maximum of the location r1 decreases. In this research the Hartree-fock wavefunctions have been computed using Mathcad computer software .
Zirconia ceramic restoration (ZCR) has a higher fracture incidence rate than metal ceramic restoration. Different surface treatments were used to improve fracture performance of ZCR such as grit blasting (GB) by aluminium oxide powder. This type of surface treatment generate residual stresses on veneering ceramic causing crack initiation and ending with a fracture. In order to overcome the stress generated by GB, zirconia surface coating is used as a surface treatment to improve fracture resistance and to accommodate stresses along the ZCR layers. Fifty zirconia ceramic crowns were fabricated and divided according to the type of surface treatment into three groups; the first group is (ZG), involving 20 cores were coated with a mixture of pa
... Show MoreFinite element modeling of transient temperature distribution is used to understand physical phenomena occurring during the dwell (penetration) phase and moving of welding tool in friction stir welding (FSW) of 5mm plate made of 7020-T53 aluminum alloy at 1400rpm and 40mm/min.
Thermocouples are used in locations near to the pin and under shoulder surface to study the welding tool penetration in the workpiece in advance and retreate sides along welding line in three positions (penetrate (start welding) , mid, pullout (end welding)).
Numerical results of ANSYS 12.0 package are compared to experimental data including axial load measurements at different tool rotational speeds (710rpm.900rpm.1120rpm and 1400rpm) Based on the experiment
The CuInSe2 (CIS) nanocrystals are synthesized by arrested precipitation from molecular precursors are added to a hot solvent with organic cap- ping ligands to control nanocrystal formation and growth. CIS thin films deposited onto glass substrate by spray - coating, then selenized in Ar- atmosphere to form CIS thin films. PVs were made with power conversion efficiencies of 0.631% as -deposited and 0.846% after selenization, for Mo coated, under AM 1.5 illumination. X-ray diffraction (XRD) and energy dispersive spectroscopy (EDS) analysis it is evident that CIS have the chalcopyrite structure as the major phase with a preferred orientation along (112) direction and the atomic ratio of Cu : In : Se in the nanocrystals is nearly 1 : 1 : 2
Double-layer micro-perforated panels (MPPs) have been studied extensively as sound absorption systems to increase the absorption performance of single-layer MPPs. However, existing proposed models indicate that there is still room for improvement regarding the frequency bands of absorption for the double-layer MPP. This study presents a double-layer MPP formed with two single MPPs with inhomogeneous perforation backed by multiple cavities of varying depths. The theoretical formulation is developed using the electrical equivalent circuit method to calculate the absorption coefficient under a normal incident sound. The simulation results show that the proposed model can produce absorption coefficient with wider absorption bandwidth compared w
... Show MoreThis paper presents the first data for bremsstrahlung buildup factor (BBUF) produced by the complete absorption of Y-91 beta particles in different materials via the Monte Carlo simulation method. The bremsstrahlung buildup factors were computed for different thicknesses of water, concrete, aluminum, tin and lead. A single relation between the bremsstrahlung buildup factor BBUF with both the atomic number Z and thickness X of the shielding material has been suggested.
Fourier Transform-Infrared (FT-IR) spectroscopy was used to analyze gasoline engine oil (SAE 5W20) samples that were exposed to seven different oxidation times (0 h, 24 h, 48 h, 72 h, 96 h, 120 h, and 144 h) to determine the best wavenumbers and wavenumber ranges for the discrimination of the oxidation times. The thermal oxidation process generated oil samples with varying total base number (TBN) levels. Each wavenumber (400–3900 cm−1) and wavenumber ranges identified from the literature and this study were statistically analyzed to determine which wavenumbers and wavenumber ranges could discriminate among all oxidation times. Linear regression was used with the best wavenumbers and wavenumber ranges to predict oxidation time.
... Show MoreIn this research , design and study a (beam expander) for the Nd – YAG laser with (1.06 ?m) Wavelength has been studied at 5X zoom with narrow diversion in the room temperature. by using (ZEMAX) to study the system. Evaluate its performance via (ZEMAX) outputs, as bright Spot Diagram via (RMS), Ray Fan Plot, Geometric Encircled Energy and the value of Focal shift. Then study the effect of field of view on the outputs in the room temperature.