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GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to bind was through (CH2-).  This is considered to be very useful for the industrial application of drugs.

This level of calculation was used for physical and quantum properties such as total energy, HOMO and LUMO orbitals energies, and power gap. Besides, the calculation of FT-IR spectra in the range 400-4000 cm-1 was calculated in addition to the essential vibrational frequencies and the intensity of the vibrational bands. Moreover, the chemical displacement of the 1H and 13C NMR of the compound in the ground state was studied.

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Publication Date
Tue Dec 31 2024
Journal Name
Asia Pacific Journal Of Molecular Biology And Biotechnology
Molecular typing of multidrug resistant Klebsiella pneumoniae recovered from Iraqi burned patients
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Klebsiella pneumoniae causes lethal nosocomial infections, mostly affecting patients with severe burns. More than 80% of its isolates have shown resistance to routinely used antibiotics in parallel with increased infection rates. The study aimed to determine the molecular typing and genetic relatedness of K. pneumoniae. Therefore, 20 multidrug resistant (MDR) K. pneumoniae already isolated from infected burned wounds in two major hospitals of Al-Kut city east Iraq were subjected to genotyping analysis. The random amplified polymorphic DNA (RAPD)-based polymerase chain reaction (PCR) technique was used along with three oligonucleotide primers (P13, OPX-04, and OPY-01). The amplicons’ patterns of the electrophoresis-gel were analyzed by the

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Publication Date
Tue Aug 01 2017
Journal Name
International Journal Of Agriculture And Biology
Molecular Characterization of a Leaf Curl Disease Infecting Zucchini Squash in Iraq
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Publication Date
Thu Feb 16 2023
Journal Name
International Journal Of Breast Cancer
Galangin-Loaded Gold Nanoparticles: Molecular Mechanisms of Antiangiogenesis Properties in Breast Cancer
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Angiogenesis is important for tissue during normal physiological processes as well as in a number of diseases, including cancer. Drug resistance is one of the largest difficulties to antiangiogenesis therapy. Due to their lower cytotoxicity and stronger pharmacological advantage, phytochemical anticancer medications have a number of advantages over chemical chemotherapeutic drugs. In the current study, the effectiveness of AuNPs, AuNPs-GAL, and free galangin as an antiangiogenesis agent was evaluated. Different physicochemical and molecular approaches have been used including the characterization, cytotoxicity, scratch wound healing assay, and gene expression of VEGF and ERKI in MCF-7 and MDA-MB-231 human breast cancer cell line. Re

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Publication Date
Tue Jan 01 2019
Journal Name
Biochemical And Cellular Archives
Phenotypic and molecular detection of Escherichia coli efflux pumps from UTI patients
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Publication Date
Wed Apr 01 2020
Journal Name
Indian Journal Of Ecology
Isolation and molecular identification of yersinia entercolitica in Bovine Meat in Iraq
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Publication Date
Tue Apr 01 2025
Journal Name
Iop Conference Series: Earth And Environmental Science
Molecular Detection and Antiserum Preparation of Begomoviruses Infecting Zucchini Squash in Iraq
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Abstract<p>Begomoviruses infecting zucchini squash were investigated. Leaf samples were collected from zucchini squash growing areas in Baghdad (Jhadryaa and Yusufiyah), Babylon (Jibela and Mahmudiyah) and Diyala (Khan Bani Saad) Provinces. Samples were screened for the presence of begomoviruses using polymerase chain reaction (PCR) and Deng genus specific primers. Sixteen out of 40 samples were begomovirus positive. Sequence analysis confirmed the detection of Tomato leaf curl Palampur virus (TLCPALV) <italic>Begomovirus solanumpalampurense</italic>, Squash leaf curl virus (SLCuV) <italic>B. cucurbitapeponis</italic> and Tomato yellow leaf curl virus (TYLCV) <italic>B. </italic></p> ... Show More
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Publication Date
Wed Jun 28 2023
Journal Name
The Iraqi Journal Of Veterinary Medicine
Haemoglobin Epsilon as a Biomarker for the Molecular Detection of Canine ‎Lymphoma
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Lymphoma is a cancer arising from B or T lymphocytes that are central immune system ‎components. It is one of the three most common cancers encountered in the canine; ‎lymphoma affects middle-aged to older dogs and usually stems from lymphatic tissues, ‎such as lymph nodes, lymphoid tissue, or spleen. Despite the advance in the management of ‎canine lymphoma, a better understanding of the subtype and tumor aggressiveness is still ‎crucial for improved clinical diagnosis to differentiate malignancy from hyperplastic ‎conditions and to improve decision-making around treating and what treatment type to use. ‎This study aimed to evaluate a potential novel biomarker related to iron metabolism,

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Publication Date
Mon Dec 28 2020
Journal Name
The Iraqi Journal Of Veterinary Medicine
Serological and Molecular Phylogenetic Detection of Coxiella burnetii in Lactating Cows, Iraq
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This study is carried out to investigate the prevalence of Coxiella burnetii (C. burnetii) infections in cattle using an enzyme-linked immunosorbent assay (ELISA) and polymerase chain reaction (PCR) assay targeting IS1111A transposase gene. A total of 130 lactating cows were randomly selected from different areas in Wasit province, Iraq and subjected to blood and milk sampling during the period extended between November 2018 and May 2019. ELISA and PCR tests revealed that 16.15% and 10% of the animals studied were respectively positive. Significant correlations (P<0.05) were detected between the positive results and clinical data. Two positive PCR products were analyzed phylogenetically, named as C. burnetii IQ-No.5 and C. burnet

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Publication Date
Fri Jan 01 2021
Journal Name
Bulgarian Journal Of Veterinary Medicine
First isolation and molecular phylogenetic analysis of Coxiella burnetii in lactating cows
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Q fever is an infectious disease of animals and humans, caused by globally distributed C. burnetii. In Iraq, there are no previous studies associated with the detection of the organism in cattle. An overall of 130 lactating cows were submitted to direct collection of milk samples. Initially, the samples of milk were tested using the molecular polymerase chain reaction (PCR) assay targeting three genes (16S rRNA, IS1111a transposase, and htpB). However, positive results (18.46%; 24/130) were detected only with the 16s rRNA gene. Concerning risk factors, the highest prevalence of C. burnetii was showed in the district of Badra (42.86%), whereas the lowest - in Al-Numaniyah and Al-Suwaira districts (P=0.025). There was no significant v

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Publication Date
Mon Mar 11 2019
Journal Name
Baghdad Science Journal
The Al-Abiadh Valley Drainage Basin Environmental Aspects Extraction Using Quantitatively Morphometric Analyses of Shuttle Radar Topographic Mission Data
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         The accurate extracting, studying, and analyzing of drainage basin morphometric aspects is important for the accurate determination of environmental factors that formed them, such as climate, tectonic activity, region lithology, and land covering vegetation.

This work was divided into three stages; the 1st stage was delineation of the Al-Abiadh basin borders using a new approach that depends on three-dimensional modeling of the studied region and a drainage network pattern extraction using (Shuttle Radar Topographic Mission) data, the 2nd was the classification of the Al-Abiadh basin streams according to their shape and widenings, and the 3rd was ex

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