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Quantum Mechanical Calculations of R-O Thermal Bond Rupture Energies in Some Ampicillin Prodrugs

PM3 and Unrestricted Hartree Fock (UHF) quantum mechanical methods are carried out for the estimation of reaction path for the breakage of (R-O) bond rupture energies, for twelve ampicillin ester prodrugs derivatives, at their calculated equilibrium geometries, in addition to some physical properties such as heat of formation, total energy, dipole moment and the energy difference of EHOMO and ELUMO (ΔEHOMO-LUMO) energy levels, using the Gaussian-03 program. Comparisons were done between the total energies of the reactants, products, activation energies and transition states. The results show non possible use of some substituted organic groups as a carrier linkage for acidic ampicillin drug, whereas others show possible use as a carrier linkage. Density functional theory (DFT) calculations at a B3LYP/6-311G level were carried out for assignment IR vibration frequencies of R-O bond and for some important modes, for all ampicillin derivatives, depending on the pictures of its modes obtained from calculated IR spectra.

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Publication Date
Mon Mar 07 2022
Journal Name
Journal Of Inorganic And Organometallic Polymers And Materials
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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of new Conjugates of some NSAIDs with Sulfonamide as Possible Mutual Prodrugs using Tyrosine Spacer for Colon Targeted Drug Delivery

The purpose of this research work is to synthesize conjugates of some NSAIDs with sulfamethoxazole as possible mutual prodrugs to overcome the local gastric irritation of NSAID with free carboxyl group by formation of ester linkage that supposed to remain intact in stomach and may hydrolyze in intestine chemically or enzymatically; in addition to that attempting to target the synthesized derivative to the colon by formation of azo group that undergo reduction only by colonic bacterial azo reductaze enzyme to liberate the parent compound to act locally (treatment of  inflammation and infections in colon).

Key words: Mutual prodrug, Ester linkage, Azo bond, Colon targeting

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences
Synthesis of new conjugates of some NSAIDs with sulfonamide as possible mutual prodrugs using tyrosine spacer for colon targeted drug delivery

The purpose of this research work is to synthesize conjugates of some NSAIDs with sulfamethoxazole as possible mutual prodrugs to overcome the local gastric irritation of NSAID with free carboxyl group by formation of ester linkage that supposed to remain intact in stomach and may hydrolyze in intestine chemically or enzymatically; in addition to that attempting to target the synthesized derivative to the colon by formation of azo group that undergo reduction only by colonic bacterial azo reductaze enzyme to liberate the parent compound to act locally (treatment of inflammation and infections in colon)

Publication Date
Thu Jun 15 2023
Journal Name
Romanian Neurosurgery
Delayed intraoperative rupture of clipped aneurysm during the awaking from anaesthesia

Introduction. Intraoperative rupture (IOR) of an aneurysm is a frightful complication that causes significant morbidity and mortality worldwide. IOR can be attributed to various parameters, including hypertension, increased intracranial pressure (ICP), fragility of the vessels, and inadequate anaesthesia. IOR due to insufficient anaesthesia is scarcely reported in the literature. Here, we describe a re-ruptured anterior communicating artery (ACoA) after incomplete clipping of the neck during craniotomy closure due to unintended early wake-up from anaesthesia with a discussion about the management. Case description. A 38-year-old male suddenly developed a severe headache, a brief loss of consciousness, and vomiting. Computed tomogr

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Publication Date
Wed Oct 07 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
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Publication Date
Tue Nov 19 2024
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of certain chemical surface treatments on repair bond strength of some denture base materials

Background: Fracture of different types of acrylic denture base is a common problem associated with dental prosthesis. Studies suggested that the repair strength may be improved by several means including surface treatment with chemical agents. The aim of the study was to evaluate the effect of surface treatment with acrybond-bonding agent and monomer on fractured denture base in respect to transverse, tensile and shear bond strength and evaluation of the mode of failure by light microscope. Materials and methods: Two hundred seventy specimens were prepared and divided into 3 groups according to the material used (regular conventional, rapid simplified and high impact) heat cure acrylic. The specimen in each groups were prepared specificall

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Publication Date
Tue Jun 01 2021
Journal Name
Al-khwarizmi Engineering Journal
Modeling and Simulation for Performance Evaluation of Optical Quantum Channels in Quantum key Distribution Systems

In this research work, a simulator with time-domain visualizers and configurable parameters using a continuous time simulation approach with Matlab R2019a is presented for modeling and investigating the performance of optical fiber and free-space quantum channels as a part of a generic quantum key distribution system simulator. The modeled optical fiber quantum channel is characterized with a maximum allowable distance of 150 km with 0.2 dB/km at =1550nm. While, at =900nm and =830nm the attenuation values are 2 dB/km and 3 dB/km respectively. The modeled free space quantum channel is characterized at 0.1 dB/km at =860 nm with maximum allowable distance of 150 km also. The simulator was investigated in terms of the execution of the BB84 prot

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Publication Date
Tue Jun 01 2021
Journal Name
Al-khwarizmi Engineering Journal
Modeling and Simulation for Performance Evaluation of Optical Quantum Channels in Quantum key Distribution Systems

In this research work, a simulator with time-domain visualizers and configurable parameters using a continuous time simulation approach with Matlab R2019a is presented for modeling and investigating the performance of optical fiber and free-space quantum channels as a part of a generic quantum key distribution system simulator. The modeled optical fiber quantum channel is characterized with a maximum allowable distance of 150 km with 0.2 dB/km at =1550nm. While, at =900nm and =830nm the attenuation values are 2 dB/km and 3 dB/km respectively. The modeled free space quantum channel is characterized at 0.1 dB/km at =860 nm with maximum allowable distance of 150 km also. The simulator was investigated in terms of the execution of the BB84 p

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Investigation of density and form factor of some F isotopes using Hartree-Fock and shell model calculations

Structure of unstable 21,23,25,26F nuclei have been investigated
using Hartree – Fock (HF) and shell model calculations. The ground
state proton, neutron and matter density distributions, root mean
square (rms) radii and neutron skin thickness of these isotopes are
studied. Shell model calculations are performed using SDBA
interaction. In HF method the selected effective nuclear interactions,
namely the Skyrme parameterizations SLy4, Skeσ, SkBsk9 and
Skxs25 are used. Also, the elastic electron scattering form factors of
these isotopes are studied. The calculated form factors in HF
calculations show many diffraction minima in contrary to shell
model, which predicts less diffraction minima. The long tail

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Publication Date
Fri Jul 01 2016
Journal Name
International Journal Of Advanced Research
Attenuation Coefficient of Reactive Powder Concrete Using Different Energies.

Linear and mass attenuation coefficient of reactive powder concrete (RPC) sample ( of compressive strength equal to 70 Mpa) using beta particles and gamma ray with different energies have been calculated as a function of the absorber thickness and energy. The attenuation coefficient were obtained using NaI(Tl) energy selective scintillation counter with 90Sr/90Y beta source having an energy rang from (0.546-2.274) MeV and gamma ray energies (0.569, 0.662, 1.063, 1.17 and 1.33) MeV . The attenuation coefficient usually depends upon the energy of radiations and nature of the material. The result represented in graphical forms. Exponential decay was observed. It is found that the capability of reactive powder concrete to absorber beta particle

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