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.
Permeability estimation is a vital step in reservoir engineering due to its effect on reservoir's characterization, planning for perforations, and economic efficiency of the reservoirs. The core and well-logging data are the main sources of permeability measuring and calculating respectively. There are multiple methods to predict permeability such as classic, empirical, and geostatistical methods. In this research, two statistical approaches have been applied and compared for permeability prediction: Multiple Linear Regression and Random Forest, given the (M) reservoir interval in the (BH) Oil Field in the northern part of Iraq. The dataset was separated into two subsets: Training and Testing in order to cross-validate the accuracy
... Show MoreThe complexes of Schiff base of 4-aminoantipyrine and 1,10-phenanthroline with metal ions Mn (II), Cu (II), Ni (II) and Cd (II) were prepared in ethanolic solution, these complexes were characterized by Infrared , electronic spectra, molar conductance, Atomic Absorption ,microanalysis elemental and magnetic moment measurements. From these studies the tetrahedral geometry structure for the prepared complexes were suggested.The prepared ligand of 4-aminoantipyrine was characterized by using Gc-mass spectrometer .
Salicylaldehyde was react with 4-amino-2,3-dimethyl-1-phenyl-3-Pyrazoline-5-on to produce the novel Schiff base ligand 2,3-dimethyl-1-phenyl-4-salicylidene-3-pyrazoline-5-on (HL). A new complexes of VO(II), Cr(Ш), Zn(II), Cd(II), Hg(II) and UO2(II) with mixed ligands of bipyridyl and new shiff base ( 2,3-dimethyl-1-phenyl-4-salicylidene-3-pyrazoline-5-on) (HL) were prepared . All prepared compounds were identified by atomic absorption, FT.IR , UV-Visable spectra and molar conductivity. From the above data, the proposed molecular structure for VO(II) complex is squre pyramidal while (Zn(II), Cd(II), Hg(II)) and ( UO2(II),Cr(III)) complexes are forming tetrahedral and octahedral geometry respectively.
The Co(II), Ni(II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II) complexes of mixed of amino acid (L-Proline ) and Trimethoprim antibiotic were synthesized. The complexes were characterized using solubility, melting point, conductivity measurement ,. and determination the percentage of the metal in the complexes by flame(AAS).Magnetic susceptibility, Spectroscopic Method [FT-IR and UV-Vis]. Draw the proposed structure of the complexes using program , Chem. office 3D(2006). The ligands and there metal complexes were screened for their antimicrobial activity against four bacteria (gram + ve) and (gram -ve){Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus and Bacillus}.The proposed structure of the complexes using program , Chem office 3D(
... Show MoreThe Co(II), Ni(II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II) complexes of mixed of amino acid (L-Proline) and Trimethoprim antibiotic were synthesized. The complexes were characterized using solubility, melting point, conductivity measurement ,. and determination the percentage of the metal in the complexes by flame(AAS).Magnetic susceptibility, Spectroscopic Method [FT-IR and UV-Vis]. Draw the proposed structure of the complexes using program , Chem. office 3D(2006). The ligands and there metal complexes were screened for their antimicrobial activity against four bacteria (gram + ve) and (gram-ve){Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus and Bacillus}.The proposed structure of the complexes using program , Chem office 3D(20
... Show MoreMixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5- trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion (𝐶𝑂 ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional th
... Show MoreMixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calcul
... Show MorePurpose: To use the L25 Taguchi orthogonal array for optimizing the three main solvothermal parameters that affect the synthesis of metal-organic frameworks-5 (MOF-5). Methods: The L25 Taguchi methodology was used to study various parameters that affect the degree of crystallinity (DOC) of MOF-5. The parameters comprised temperature of synthesis, duration of synthesis, and ratio of the solvent, N,N-dimethyl formamide (DMF) to reactants. For each parameter, the volume of DMF was varied while keeping the weight of reactants constant. The weights of 1,4-benzodicarboxylate (BDC) and Zn(NO3)2.6H2O used were 0.390 g and 2.166 g, respectively. For each parameter investigated, five different levels were used. The MOF-5 samples were synthesi
... Show MoreThe main object of the current work was to determine the antifungal efficiency of secondary metabolites product called synephrine that extracted from Citrus sinesis peels and the ability of synephrine to biosynthesis gold nanoparticles from HAucl4 which consider environmentally favourable method, then determine their activity against pathogenic human dermatophyte. The identification of synephrine done by Thin layer chromatography (TLC), High Performance Liquid Chromatography (HPLC) and The Fourier Transform Infrared (FTIR). The characterization of gold nanoparticles by using Ultra Violet-Visible Spectroscopy (UV-Vis), Field – Emission Scanning Electron Microscopy (FESEM) and Fourier Transform Infrared (FTIR), confirmed the biosynt
... Show MoreThis research explores the intricate relationship between environmental sustainability and urban design in Al-Jumhuriya Neighborhood, Baghdad, reflecting urban development challenges and opportunities. It highlights the need to balance growth, functionality, and quality of life with environmental responsibility in urban areas worldwide. The research includes a literature review on environmental sustainability in urban design and the utilization of multifunctional land in contemporary cities. The research employs a mixed-methods approach, combining quantitative and qualitative data collection methods. Survey results show a diverse range of perspectives, indicating concerns about air quality and local regulations but also positive views on co
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