Massive efforts have been focused on designing of new anticancer medications. One of these approaches is inhibiting histone deacetylase (HDAC) which have a major role in regulation of cellular epigenetic processes. The non- selectivity of HDAC inhibitors is the major limitation for their use, therefore, recent researches have been oriented toward introducing of selective(HDAC) inhibitors through inhibition of HDAC2 and HDAC6 enzymes. A set of pyrazoline derivatives was designed and virtually studied by means of molecular docking, ADME, and molecular dynamics (MD) simulations. Compound 5 showed promising virtual binding affinity on the HDAC 2 and 6 inhibitors, and exhibited more in silico affinities to (4LXZ)& (5EEI) respectively than SAHA. The virtually active compounds' ADME research revealed a good pharmacokinetic profile and an acceptable drug-like profile. The derivatives had strong absorption and did not cross the blood-brain barrier. Compound 5 was chosen to undergo the study of MD simulation to validate result of molecular docking study. Compound 5 displayed a significant degree of stability with an appropriate pose upon its interaction with enzyme as shown by RMSD and the RMSF findings
The new bidentate ligand 2-amino-5-phenyl-1,3,4-oxadiazole (Apods) was prepared by the reaction of benzaldehyde semicarbazone with bromine and sodium acetate in acetic acid gave. The prepared ligand was identified by Microelemental Analysis, FT.IR, UV-Vis and 1HNMR spectroscopic techniqes. Treatment of the prepared ligand with the following selected metal ions (MnII, CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio, yielded a series of complexes of the general formula [M(L)2Cl2].The prepared complexes were characterized using flame atomic absorption, (C.H.N)Analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by Mohr metho
... Show MoreThe data presented in this paper are related to the research article entitled “Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)” (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2 ) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2- [1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal (II) coordination compounds, [M(L2 )2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks wh
... Show MoreThin films of pure and doped nano titanium dioxide (TiO2) were prepared using a chemical pyrolysis technique (CPS), with different nanosize graphene oxide (GO) concentrations in the range (3-9)wt%. The structural, morphological andoptical characteristics of these films were investigated. X-ray diffraction (XRD) technique measurements revealed that the structure properties of TiO2have polycrystalline structure with anatase phase. AFM analysis showed the grain size of TiO2 films with different concentrations was decreased after doping with high concentration of GO ratio. Roughness of these films decreased too after adding of GO impurity for all films from (7.65-5.6)nm except 5wt% percentage where increased to 13.7nm. Optical
... Show MoreTetradentate complexes type [M (HL) 2] were prepared from the reaction of 2-hydroxy -1, 2-diphynel-ethanone oxime [H2L] and KOH with ( Mn II, Fe II, Co II, Ni II , Cu II and Hg II ), in methanol with (2:1) metal: ligand ratio. The general formula for Cu II and Mn II complexes are [M (HL) 2 Cl.H2O] K, for Co II [Co (HL) 2. H2O] and [M (HL) 2] for the rest of complexes. All compounds were characterised by spectroscopic methods, I.R, U.V-Vis, H.P.L.C, atomic absorption and conductivity measurements chloride content. From the data of these measurements, the proposed molecular structures for Fe II and Hg II complexes are tetrahedrals, while Mn II and Cu II complexes are octahedrals, Ni II complex adopting square planar structure and the complex
... Show MoreIn this paper the research introduces a new definition of a fuzzy normed space then the related concepts such as fuzzy continuous, convergence of sequence of fuzzy points and Cauchy sequence of fuzzy points are discussed in details.
The purpose of this paper is to give some results theorems , propositions and corollaries concerning new algebraic systems flower , garden and farm with accustomed algebraic systems groupoid , group and ring.
A number of ehemical ion materials were used as an absorber against solar energy. These materials were selected according to their absorption spectra in the wavelength range 300-800nm where the solar spectrum is coventrated. A solar olleetorw^esigd and The ability of each material inside the collector for absorbing the solar radiation was examined by a converter parameter “R”.According to the “R” parameter, the cohaltous and copperic ions material seems to be of higher capability for absorbing solar energy than the other materials.All the results were analyzed by means of a least-squared fitting program.
2- amino -5- thiol-1,3,4- thiadiazole (S1) was prepared by cyclic locking of thiosemicarbazide in the presence of anhydrous sodium carbonate and CS2. diazotization of (S1) compound gave diazonium salt (S2) that reacts with different activated aromatic compounds to get the following azo compounds ,2 [(4- aminophenyl) diazenyl ] 1,3,4- thiazdiazole-5- thiol (S3) ,2-[4-amino- 1-naphthyl diazenyl] -1,3,4 – thiazdiazole-5-thiol (S4) , 3-amino-4-[(5- mercapto -1,3,4- thiadiazole -2-yl) diazenyl ] phenol(S5) ,1-[(5-mercapto-1,3,4-thiadiazole-2-yl) diazenyl] -2-naphthol (S6) , 5-{[4-(dimethylamino) phenyl] diazenyl}-1,3,4-thiadiazole-2- thiol(S7) ,5-{[4-(diethylamino) phenyl] diazenyl}-1,3,4- thiadiazole-2- thiol(S8) ,2- amino-5-[(5-mercapto-1,3
... Show More