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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Design and Implementation of a Pharmaceutical Inventory Database Management System
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The main aim of this paper are the design and implementation of a pharmaceutical inventory database management system. The system was implemented by creating a database containing information about the stored medicines in the inventory, customers making transactions with the pharmaceutical trading company (which owns the inventory), medical suppliers, employees, payments, etc. The database was connected to the main application using C sharp. The proposed system should help in manag inginventory operations which include adding/updating employees’ information, preparing sale and purchase invoices, generating reports, adding/updating customers and suppliers, tracking customer payments and checking expired medicines in order to be disposed

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Publication Date
Mon Jul 03 2023
Journal Name
Journal Of Polymer & Composites
Metal Complexes of Cephalexin and Their Biological Activities: A Review
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Cephalexin and its derivatives are commonly utilized in the pharmaceutical and medicinal industry due to their biological and pharmaceutical activities, including anti-microbial, anti-cancer, anti-bacterial, and herbicidal activities as well as possessing high palatability and being useful for skin and joint infections. Interestingly, some organic drugs, including cephalexin, which exhibit toxicological and pharmacological properties, can be administered in forms of metal complexes. Many researchers have synthesized organic ligands derived from cephalexin in forms of Schiff bases and azo compounds which exhibited higher biological and medicinal properties when compared to cephalexin alone. One of the important features that make Schiff base

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Publication Date
Tue Feb 21 2023
Journal Name
Journal Of Risk And Financial Management
A Multidimensional View of Intellectual Capital and Dynamic Innovative Performance
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A review of the literature on intellectual capital development was conducted using systemic criteria for the inclusion of relevant studies. The concepts behind the ideas explored in the present study were discussed in respect to the subject matter. Examining the past state of the art in the intellectual capital sector for achieving high levels of innovation performance provided a multidimensional picture of intellectual capital, innovation performance, and dynamic capabilities. The present review was designed to illustrate the correlation between intellectual capital and innovation performance, as well as the role of dynamic capabilities in moderating the relationship between these constructs. Accordingly, we presented an extensive

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Publication Date
Sun Apr 30 2023
Journal Name
Al-kindy College Medical Journal
SARS-CoV-2 and other Coronaviruses: A matter of variations
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Since the appearance of COVID-19 disease as an epidemic and pandemic disease, many studies are performed to uncover the genetic nature of the newly discovered coronavirus with unique clinical features. The last three human coronavirus outbreaks, SARS-CoV, MERS-CoV and SARS-CoV-2 are caused by Beta-Coronaviruses. Horizontal genetic materials transfer was proven from one coronavirus to the other coronavirus of non-human origin like infectious bronchitis virus (IBV) of avian. Horizontal genetic materials transfer was also from non-corona viruses like astroviruses and equine rhinovirus (ERV-2) or from coronavirus-unrelated viruses, like influenza virus type C. However, SARS-CoV-2 is identical to SARS-CoV and MERS-CoV. Interestingly, Wuhan ci

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Publication Date
Tue Aug 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Post a reflection on the capabilities of personnel programs A prospective study of a sample of the views of the staff at the Ministry of Higher Education and Scientific Research
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            This research aims to know the role and impact of participation in the capabilities of human resources programs, and for the purpose of measuring it has been determined the dimensions of these two variables by relying on standards for this purpose, was chosen as the Ministry of Higher Education and Scientific Research / device supervision and scientific calendar as one of the important departments in the ministry and includes a large number of individuals at different organizational levels for the purpose of answering a questionnaire prepared for the purpose of measurement and access to the results and the achievement of the objectives of the research and which ha

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Publication Date
Tue May 05 2015
Journal Name
International Journal Of Research In Pharmacy And Chemistry
NEW APPROACH FOR DETERMINATION OF MEBEVERINE BY QUENCHED FLUORESCENCE OF ANALYTICALLY INTERESTED SPECIES USING CONTINUOUS FLOW INJECTION LASER DIODE FLUORIMETER ANALYSER
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The proposed method is sensitive, simple , fast for the determination of mebeverine hydrochloride in pure form or in pharmaceutical dosage . Using Homemade instrument fluorimeter continuous flow injection analyser with solid state laser (405 nm) as a source. Where it is based upon the fluorescence of fluorescein sodium salt and quenching effect of fluorescence by mebeverine in aqueous medium. The calibration graph was linear in the concentration range 0.05 to10 mMol.L-1 (r= 0.9629) with relative standard deviation (RSD%) for 1 mMol.L-1mebeverine solution was lower than 3% (n=6). Three pharmaceutical drugs were used as an application for the determination of mebeverine. A comparison was made between the newly developed method of analysis wit

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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
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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
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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
Sun Jun 01 2014
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The economic effects of money laundering and the role of banking service in combat it: a prospective study of a sample
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Money laundering is consider a crime in legal perspective and aphenomenon of negative effects in economic and Social perspective for thevarious countries of the world by the diversity of their economies to make thebadly damaged in the banking service and its reputation in some cases may leadto bankruptcy of banks, and the fact that banks is one of the most importantcircles that revolve the illicit funds, Due to its branched the banking operations,speed and overlap and increase it's complicated with the progress of bankingoperations and the use of electronic services modern here's challenges atvarious levels between the application of the legislation to combat moneylaundering and between actual fact it must find ways and means of legislat

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Publication Date
Wed Dec 30 2009
Journal Name
Iraqi Journal Of Physics
Study the Effect of annealing temperature on the Structure of a-Se and Electrical Properties of a-Se/c-Si Heterojunction
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In this work Study effect of annealing temperature on the Structure
of a-Se and electrical properties of a-Se/c-Si hetrojunction have been
studied.The hetrojunction fabricated by deposition of a-Se film on c-
Si using thermal evaporation.
Electrical properties of a-Se/ c-Si heterojunction include I-V
characteristics, in dark at different annealing temperature and C-V
characteristics are considered in the present work.
C-V characteristics suggested that the fabricated diode was
abrupt type, built in potential determined by extrapolation from
1/C2-V curve. The built - in potential (Vbi) for the Se/ Si System
was found to be increase from 1.21 to 1.62eV with increasing of
annealing temperature

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