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.
The theory of probabilistic programming may be conceived in several different ways. As a method of programming it analyses the implications of probabilistic variations in the parameter space of linear or nonlinear programming model. The generating mechanism of such probabilistic variations in the economic models may be due to incomplete information about changes in demand, production and technology, specification errors about the econometric relations presumed for different economic agents, uncertainty of various sorts and the consequences of imperfect aggregation or disaggregating of economic variables. In this Research we discuss the probabilistic programming problem when the coefficient bi is random variable
... Show MoreCharge multipole Coulomb scattering form factors in 48Ca nucleus have been reproduced utilizing the theory of nuclear shell. The efficient two-body nuclear potential fpbm is considered to construct the-spin orbit term LS vectors with Harmonic Oscillator HO potential as a wave function of single particle in Fp shell. Discarded spaces ( core + higher configuration) are taken into account through the Core polarization effect by model space with accurate two-body potential of Gogny to interact the LS operating particles with the discarded space pair ( particle-hole) with energy of excitation equal to 2ћω. Gogny interaction has been selected as it had succeeded in nuclear shell theory. The computed results were compared with th
... 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 MoreAn analytical and clinical study has been applied for measure the bioavailability of Zinc in serum of twenty adults healthy volunteers, using flame atomic absorption spectrophotometer (FAAS) at 213.9 nm. The calibration graph is linear in the ranges of 0.25-1.5 μg.mL-1 with correlation coefficient (R) 0.09996)μg.mL1-and molar absorpitivites 22957.76(L.mol1-cm-1.The concentration of Zinc determined in serum of all volunteers before and after administered orally a tablet of 50 mg zinc sulphate, produced by Samara drugs company (SDI). All data were subjected to statistical analysis by calculating accuracy, precision in addition to other parameters. The results indicate that the average maximum concentration (C-max ± SD) of blood zinc was 0.
... Show MoreTriticale is a hybrid of wheat and rye grown for use as animal feed. In Florida, due to its soft coat, triticale is highly vulnerable to Sitophilus oryzae L. (rice weevil) and there is interest in development of methods to detect early-instar larvae so that infestations can be targeted before they become economically damaging. The objective of this study was to develop prediction models of the infestation degree for triticale seed infested with rice weevils of different growth stages. Spectral signatures were tested as a method to detect rice weevils in triticale seed. Groups of seeds at 11 different levels (degrees) of infestation, 0–62%, were obtained by combining different ratios of infested and uninfested seeds. A spectrophotometer wa
... Show MoreA sensitive and accurate colorimetric method was developed for the determination of the Sitagliptin phosphate monohydrate, here and after will be named Sitagliptin, in its pure and pharmaceutical form. The suggested approach is based on boosting the sensitivity of the traditional spectrometric methods by derivatizing Sitagliptin into a colored product that absorbs the visible spectrum at 573 nm. The proposed method has effectively improved the sensitivity and the limit of detection for the analysis of Sitagliptin. A linear calibration curve was obtained over the concentration range of 0.1-10 μg/ml with a correlation coefficient of 0.9983. The calculated recovery was within the range of 98.98–100.11%. While the limit of detection LOD and
... Show MoreThe Coronavirus Disease (COVID-19) has recently emerged as a human pathogen caused by SARS-CoV-2 virus was first reported from Wuhan, China, on 31 December 2019. Upon study, it has been used molecular docking to binding affinity between COVID-19 protease enzyme and flavonoids with evaluations based on docking scores calculated by AutoDock Vina. Results showed that naringin suppressed COVID-19 protease, as it has the highest binding value than other flavonoids including quercetin, hesperetin, garcina and naringenin. An important finding in this study is that naringin with neighboring poly hydroxyl groups can serve as inhibitors of COVID-19 protease bind to the S pocket of protein, it is shown that residues His163, Glu166, Asn142, His41and
... Show MoreIn this paper, series of new complexes of Manganese(II), Cobalt(II), Nickel (II) Cupper(II) Zinc(II), Cadmium(II) and Mercury (II) are prepared from the new ligand [2-(3-benzoylthioureido)-3-(-4- hydroxyphenyl) propanoic acid (BHP) derived from tyrosine and benzoylisothiocyanate .Chemical structures are obtained from their 1 H, 13CNMR spectra (for BHP), elemental microanalyses, molar conductance, FTIR, UV–Vis, magnetic susceptibility in addition to TGA/DTG and DSC analysis, the suggested geometry for all complexes was tetrahedral. The biological activity of BHP and its complexes has been extensively studied against two bacterial species Staphylococcus aurous (G+) and Escherichia coli (G-) by agar-well diffusion technique, where Mn(II), Co
... Show MoreNew derivative molecular absorption spectrophotometric methods have been developed for the determination of Al (III) , Mn (II) , individually and binary mixtures . The aim of this model of study is to obtain analytical results characterized by adequate standard of analytical figures of merits through application of derivative Spectrophotometry (dnA/d?n). The two metals acetyl acetonates are chemically stable and are widely used as catalysts . Where Interferences are probable due to very close or nearby peaks or Summits, the Zero – Crossing derivative measurement technique is used to avoid interfering effects between two metals pairs.