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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of Schiff Bases of Benzaldehyde and Salicylaldehyde as Anti-inflammatory Agents
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Three Schiff bases from Benzaldehyde and Salicylaldehyde have been synthesized (A, 1and 2) and two of them (1and 2) have been tested for anti-inflammatory activity. The p-aminobenzene sulfonamide has been synthesized from acetanilide through the addition of excess chlorosulfonic acid then concentrated ammonia solution; Schiff base of this derivative (2) exhibited good level of activity against egg-white induced edema in rat hind paw, while the other tested derivative exhibited no activity.

Key words: Schiff bases, sulfonamide derivatives, salicylaldehyde

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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
Fri Mar 19 2021
Journal Name
Annals Of The Romanian Society For Cell Biology
Molecular Detection of Acientobacter Baumannii Isolated From Nosocomial Infections in Baghdad Hospitals
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 The present study is an attempt for detection of A. baumannii by conventional and PCR methods using species-specific primers for these A. baumannii. A total of 87 samples were collected from hospitals in Baghdad (Al-Rasafa and Al-Karkh Hospitals) during the period from 2019 to 2020.The samples included: 40 specimens, from wounds, respiratory infections (sputum), burns, CSF and 47 samples from the hospital environment (swabs), while samples collected from intensive care unit including patient beds, surgical instruments and appliances, emergency lobby and baby incubators. A. baumannii isolate identification depending on the morphologic characteristics on the culture media including, blood agar, MacConkey  agar, as well as t

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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 Dec 05 2023
Journal Name
Baghdad Science Journal
Red Ginger's Anti-Anxiety Effect on BALB/c Strain Mice (Mus musculus) Pro-Inflammatory and Anti-Inflammatory Measurements as Anxiety Model
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There is a correlation between the occurrence of anxiety and the production of inflammatory mediators, and red ginger rhizome is a well-known herbal product with a high content of phenolic and flavonoid compounds that can be used as anti-inflammatories and antioxidants. The aim of study to evaluate the effect of red ginger as antianxiety in mice (Mus musculus) BALB/c strain by measuring levels of TNF-α, IL-6 and IL-10.  Anxiety model mice were carried out by giving treatment with the Forced Swimming Test (FST) for 7 days then assessed by carrying out the Elevated Plus Maze for Mice (EPM) test for one day. After the treatment, the anxiety mice model was made, followed by administration of red ginger ethanol extract therapy for 14 days.

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Publication Date
Sat Jun 30 2018
Journal Name
Iraqi Journal Of Medical Sciences
CLINICAL UTILITY OF URINARY ANTIGEN TEST AND MOLECULAR METHOD FOR DETECTION OF LEGIONELLA PNEUMOPHILA
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Background: Legionella pneumophila (L. pneumophila) is gram-negative bacterium, which causes Legionnaires’ disease as well as Pontiac fever. Objective: To determine the frequency of Legionella pneumophila in pneumonic patients, to determine the clinical utility of diagnosing Legionella pneumonia by urinary antigen testing (LPUAT) in terms of sensitivity and specificity, to compares the results obtained from patients by urinary antigen test with q Real Time PCR (RT PCR) using serum samples and to determine the frequency of serogroup 1 and other serogroups of L. pneumophila. Methods: A total of 100 pneumonic patients (community acquired pneumonia) were enrolled in this study during a period between October 2016 to April 2017; 92 sam

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Publication Date
Thu Jun 15 2023
Journal Name
Bionatura
Molecular identification and Phylogenetic-Tree Analysis of Hard Ticks from wild and domestic cat Felidae in Iraq
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A total of 13 samples of domestic cat Felis cattus (Linnaeus, 1758 ) and 9 samples of wild cat Felis chaus furax (de Winton, 1898) of the Felidae Family were trapped and examined to detect the hard ticks. The areas of the collection were: Baghdad, Al-Rashidiya, Tharthar, Nahrawan, AL-Mahmoudiya (middle of Iraq) and AL-Haretha (south of Iraq), Mosul (north of Iraq). The results of the current study revealed that four species belong to two genera of hard ticks: Haemaphysalis sp. (Koch, 1844), Rhipicephalus turanicus (Morel, 1969), Rhipicephalus sanguineus (Neumann, 1904) and Rhipicephalus appendiculatus (Santos, 1955). The rates and the density of infestation were discussed. The current study aimed to clarify the infestation differe

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Publication Date
Thu Nov 19 2020
Journal Name
Veterinary Medicine International
Isolation and Molecular Identification and Antimicrobial Susceptibility of Providencia spp. from Raw Cow’s Milk in Baghdad, Iraq
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A total of sixty raw milk samples were collected from (street vendors and shops) from Baghdad city, Iraq. The samples were inoculated into peptone water and, then, subcultured onto MacConkey agar and Blood agar. Identification of isolates was confirmed by microscopic examination, cultural characteristic, biochemical tests, Vitek (VITEK®2 system), and Biolog GN substrate reactions followed by 16S rRNA and specific genes sequencing. Of 60 raw cow’s milk samples, Providencia spp. were identified only in 4 samples (6.67%) and P. rettgeri was the most common, 2/4 (50%), followed by P. stuartii and P. vermicola, 1/4 (25%). Antimicrobial susceptibility tests were conducted against ten antibiotics by the disc diffusion method. All Provid

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Publication Date
Sun Dec 01 2019
Journal Name
Baghdad Science Journal
Molecular Identification of Fusobacterium Isolates and limitation of Biofilm Formation Adhesion Gene (fadA) in Dental Outpatients
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 Fusobacterium are compulsory anaerobic gram-negative bacteria, long thin with pointed ends, it causes several illnesses to humans like pocket lesion gingivitis and periodontal disease; therefore our study is constructed on molecular identification and detection of the fadA gene which is responsible for bacterial biofilm formation. In this study, 10.2% Fusobacterium spp. were isolated from pocket lesion gingivitis. The isolates underwent identification depending on several tests under anaerobic conditions and biochemical reactions. All isolates were sensitive to Imipenem (IPM10) 42.7mm/disk, Ciprofloxacin (CIP10) 27.2mm/disk and Erythromycin (E15) 25mm/disk, respectively. 100% of

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Publication Date
Fri Aug 06 2021
Journal Name
Research Journal Of Pharmacy And Technology
Molecular Detection and Genotyping of Human Herpes Virus 8 in a sample of Iraqi Blood Donors
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Human herpes virus-8 (HHV-8) infection has increased recently in Arabic countries. HHV-8 in healthy persons does not necessarily cause life-threatening infection, and however, it causes a more severe infection among immunocompromised patients. The distribution of HHV-8 genotypes varies according to ethnicity and depends on the geographic region prior rapid development of global travel. A cross sectional prospective study included a hundred healthy blood donor samples with a mean age of (36.60±10.381), 81% were positive for molecular detection of HHV-8 DNA. PCR results for HHV-8 were strongly related with risk factors such as the number of sexual relations, previous surgeries, blood transfusion, dental operation, and the number of b

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