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Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.

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Publication Date
Thu Jan 01 2015
Journal Name
Health
Evaluation of Myocardial Performance in Hypertensive Patients with Type 2 Diabetes and Normal Ejection Fraction
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Publication Date
Mon Apr 01 2019
Journal Name
Biochemical And Cellular Archives
Prevalence of Hbv, Hcv and Hiv-1, 2 infections among patients in Saladin governorate, Iraq
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Hepatitis B and Hepatitis C viruses are the major health problem in the worldwide. In the Middle East, the prevalence of HBV in general population with the chronic infectionsis 2-5%,whereas the prevalence of HCV is about 1% in Arabian Gulf countries. World Health Organization (WHO) revealed that the risks of HBV and HCV transmissionas well as human immunodeficiency virus (HIV) through the transfusion of contaminated blood and blood products is high, because of the fragility of health services in these countries. Several viral diseases are transportby different modes like bloodtransfusion, sexual contact, and unsafe injections. The mostcommon blood-transmitted viruses are hepatitis B virus(HBV), hepatitis C virus (HCV) and humanimmunodeficie

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Scopus
Publication Date
Tue May 10 2011
Journal Name
Al-qadisiyah Journal For Science
Synthesis and Characterization of 2-amino -5-phenyl-1,3,4-Oxadiazole Complexes with Selected Metal Ions.
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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

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Publication Date
Thu Aug 08 2024
Journal Name
New Materials, Compounds And Applications
MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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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 antivi

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
SYNTHESIS AND ANTIMICROBIAL ACTIVITY OF SOME (2-AMINO-5-THIOL-1, 3, 4-THIADIAZOLE DERIVATIVES
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Five derivatives of thiadiazole were prepared with aldehydes and alkyl halides, compoundA: 2-amino-5-thiol-1,3,4- thiadiazole, compound B :2-(o-hydroxybenzylidine)amino-5-thiol-1,3,4-thiadiazole, compoundC: 2(2-butan-lidine)amino-5-thiol-1,3,4-thiadiazole, compound E: 2- amino-5-(2-Propanylthio)-1,3,4-thiadiazol) and compound F:2(o-chlorobenzylamino)-5-(2-propanyl thio)-1,3,4 thiadiazol. All prepared compounds were diagnosed by (IR) and (UV) Spectroscopy. All of those compounds were screened for their anti-microbial activity in vitro. The results show that most of the compounds A, B, C exhibited moderate to good activity against Gram-positive bacteria and the same compound exhibit low to moderate activity on most gram-negative bacte

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Publication Date
Fri Jan 01 2016
Journal Name
Der Pharmacia Lettre
Synthesis, characterization and anticonvulsant evaluation of new derivatives derived from 5-methoxy-2-mercapto benzimidazole
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A new series of 5-methoxy-2-mercapto benzimidazole derivatives were synthesized by the reaction of 5-methoxy- 2-mercaptobenzimidazole with chloroacetic acid and affords 2-((5-methoxy-1H-benzo[d]imidazol-2-yl)thio) acetic acid (1),which on cyclization with acetic anhydride and pyridine gives 7- methoxybenzo[4,5]imidazo[2,1-b]thiazol- 3(2H)-one(2), which on condensation with different aryl aldehydes in the presence of anhydrous sodium acetate in glacial acetic acid, furnishes a arylidene thiazolidinone. The purity of the synthesized compounds was confirmed by melting point and TLC.The structures were established by different spectral analysis such as FTIR,1HNMR, and CHN analysis. The newly synthesized compounds (3a-d) were in vivo evaluated f

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Publication Date
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
Synthesis, Characterization of Poly Heterocyclic Compounds, and Effect on Cancer Cell (Hep-2) In vitro.
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A synthesis series of new heterocyclic derivatives (A2-A7) (pyrrole, pyridazine, oxazine and imidazol) derived from 4-acetyl-2,5-dichloro-1-(3,5-dinitrophenyl)-1H-pyrrole-3-carboxylate(A1) have been synthesised. Synthesis of compound (A2) by the reaction of starting material (A1) with hydroxyl amine hydrochloride in the presence of pyridine. Compound (A2) was reacted with hydrazine hydrate in dry benzene to give (A3) derivative. The compound )A3( deals with sodium nitrite to give diazonium salt, and the reaction diazonium salt with ethyl acetoacetate to produce compound (A4). To a mixture of compound (A4) and hydroxyl amine with sttired to yield (A5).Compound (A6) was prepared by reaction compound (A4) with thiosemicarbazide in presence

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Publication Date
Fri May 14 2010
Journal Name
Al-mustansiriyah
Synthesis, Spectroscopic and Biological Studies of Some Metal Complexes with 1, 2 bis-(orthoaminophenylthio) ethane
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Publication Date
Sat Nov 04 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization, Anti-Inflammatory, and Antimicrobial Evaluation of New 2-Pyrazolines Derivatives Derived from Guaiacol
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Abstract:         Chalcones were used to synthesis series of 2-pyrazoline derivatives and evaluated their antimicrobial and anti-inflammatory activities        (E)-1,3-diphenylprop-2-en-1-one (1-5) were synthesized by Claisen-Schmidt Condensation method through the reaction of acetophenone with five various para substituted benzaldehyde in presence of KOH, the reaction monitoring by TLC and the result intermediates were checked by melting point and FT-IR Various 2-Pyrazoline derivatives were prepared by one pot reaction that involved the refluxing of (E)-1,3-diphenylprop-2-en-1-one (1–5) and Hydrazine monohydrate in the presence of glacial acetic acid for 24 hours at a temperature of (45–50) °C fo

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Publication Date
Thu Sep 26 2013
Journal Name
Chemistry: The Key To Our Sustainable Future
Synthesis and Characterization of Some New Metal Complexes of Condensation Reaction Products of 3-Amino-1,2,4-Triazole with Isatin, N-Acetylisatin and Bis (2,3-Dioxoindolin-1-yl)Mercury(II)
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