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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 Jun 01 2023
Journal Name
Baghdad Science Journal
Determination of fungal and parasitic infections caused vaginitis: molecular identification of Candida parapsilosis in Al-Nasiriyah city, Iraq
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The current study aims to determine the prevalence of Trichomonas vaginalis and Candida spp., and also to identify Candida parapsilosis and some virulence genes. It was conducted in Bint Al-Hoda Hospital of Maternity and Children in Thi-Qar province, south of Iraq for the period from the beginning of January to the end of December 2020. Two hundred and fifty samples were collected from the female genital tract for women whose age ranged between 17-50 years. Microscopic, traditional and molecular tests were used in the sample examination. The results recorded 12 (4.8%) samples infected with T. vaginalis parasite, whereas 130 (52%) samples showed Candida yeast distributed as follows: 75 (30 %) <

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Publication Date
Fri May 23 2025
Journal Name
Reproductive Health Of Woman
Molecular detection of Rubella virus (1E genotype) in clinical sample of pregnant women, and it’s related to abortion
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Pregnant women who have rubella may potentially pass the infection on to their unborn offspring. A congenital rubella infection can result in a miscarriage, stillbirth, and congenital rubella syndrome. The only member of the Togaviridae family’s Rubivirus genus, the Rubella virus (RV) is a positive-polarity, single-stranded RNA virus genome surrounded by a lipoprotein envelope with spike-like, hemagglutinin-containing surface projections.The objective: to determine the Rubella virus (1E genotype) in pregnant woman and its relation to spontaneous miscarriage.Materials and methods. A total of 174 women which visited Al-Elweya Teaching Hospital, Baghdad, Iraq, were screened according to the following criteria: women with a history of

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Publication Date
Fri Jun 16 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Autophagy or Apoptosis: Anticancer Molecular Mechanism of Epigallocatechin Gallate with Natural Polyphenol Effect on HepG2 Cells Viability
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Background: The anticancer impact of Epigallocatechin gallate (EGCG) the highly active polyphenol of green tea was abundantly studied.  Though, the exact mechanism of its cytotoxicity is still under investigation. Objectives: Hence, the current study designed to investigate the molecular target of EGCG in HepG2 cells on thirteen autophagy- and/or apoptosis- related genes. Methods: The apoptosis detection analyses such as flow cytometry and dual apoptosis assay were used. The genes expression profile was explored by the real-time quantitative-PCR. Results: EGCG increases G0/G1 cell cycle arrest and the real-time apoptosis markers proteins leading to stimulate apoptos

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Publication Date
Tue Mar 19 2019
Journal Name
Tikrit Journal For Agricultural Sciences
Dependence and Phenotypic and Molecular Labels in Estimations of Genetic of Variance of Some Genotypes of Corn (Zea mays L.)
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Afield experiment was conducted in the college of Agriculture labs Sulaimanya University in 2014 to estimate the genetic variance between 12 genotypes of maize. (SSR) technology was used depending on (PCR) technology. Twenty primers were used for the genetic variance analysis between the studied genotypes and 15 primers showed polymorphic results in repeated experiment caused to experinse 52 alleles which gave 307 bands of range 3.1 by different molecular sizes ranged between 80-1000 pair base the value of PIC reached to phi069 gave high value (0.8785), the range of genetic diversity for studied genotypes reached to (0.625) gave primers pairs phi069 hig value for genetic diversity (0.888). The value of total allele replication ranged at pri

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Publication Date
Thu Jan 07 2021
Journal Name
Indian Journal Of Forensic Medicine &amp; Toxicology
Synthesis, Characterization and Anti-Inflammatory Study of New Heterocyclic Coumarin Derivatives
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Publication Date
Thu May 01 2025
Journal Name
Microbes And Infectious Diseases
Molecular detection and the frequency of a pore-forming toxin in Enterococcus faecalis isolated from urinary tract infections
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Publication Date
Fri May 11 2018
Journal Name
Biomedical And Pharmacology Journal
Molecular and Phylogenetic Analysis of Human Papillomavirus Using L1 Gene in Oral Squamous Cell Carcinoma Patients in Baghdad, Iraq
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Oral squamous cell carcinoma (OSCC) is the most common malignant neoplasm of the oral mucosa. Human papillomavirus (HPV) virus cause a broad scope of diseases from benign to invasive tumors, types 16 and 18 classified as carcinogenic to humans. This study aimed to provide the first molecular characterization of HPV types in Iraq. Thirty-five unstimulated whole saliva samples were collected from histopathologically confirmed patients with oral cancer were enrolled in this study. Genomic DNA was extracted from exfoliating cells to amplify HPV-DNA using HPV-L1 gene sequence primers by polymerase chain reaction method (PCR), the viral genotyping was performed using direct sequencing method. HPV genotypes identified were deposited in Gen

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Publication Date
Fri May 11 2018
Journal Name
Biomedical And Pharmacology Journal
Molecular and Phylogenetic Analysis of Human Papillomavirus Using L1 Gene in Oral Squamous Cell Carcinoma Patients in Baghdad, Iraq
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Oral squamous cell carcinoma (OSCC) is the most common malignant neoplasm of the oral mucosa. Human papillomavirus (HPV) virus cause a broad scope of diseases from benign to invasive tumors, types 16 and 18 classified as carcinogenic to humans. This study aimed to provide the first molecular characterization of HPV types in Iraq. Thirty-five unstimulated whole saliva samples were collected from histopathologically confirmed patients with oral cancer were enrolled in this study. Genomic DNA was extracted from exfoliating cells to amplify HPV-DNA using HPV-L1 gene sequence primers by polymerase chain reaction method (PCR), the viral genotyping was performed using direct sequencing method. HPV genotypes identified were deposited in Gen

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Publication Date
Wed Dec 01 2021
Journal Name
Gene Reports
The molecular study for evaluation the antibiotic resistance of Escherichia coli and Klebsiella pneumoniae bacteria isolated from urinary tract infection patients
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Urinary tract infection is a bacterial infection that often affects the bladder and thus the urinary system. E. coli is one of the leading uropathogenic bacteria that cause urinary tract infections. Uropathogenic E. coli is highly effective and successful in causing urinary tract infections through biofilm formation and urothelial cell invasion mechanisms. Other organisms that cause urinary tract infections include members of the Enterobacteriaceae family, streptococci and staphylococci species and perch. In addition, K.penumoniae is another important gram-negative bacterium that causes urinary tract infections. With the PCR technique, unseen bacterial species can be detected using standard clinical microbiology methods. In this study, the

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Publication Date
Sun Dec 06 2015
Journal Name
Baghdad Science Journal
Evaluating molecular study of the association of Glutathione S – Transferase GST (T1 , M1) genetic polymorphism in Iraqi Arab Femals with Type 2 Diabetes Mellitus and Coronary Artery Disease
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Coronary artery disease (CAD) is a major health concern and leading of death in individuals with type 2 diabetes mellitus (T2DM). Glutathione S – Transferase(GST) are known for their broad range of detoxification and in the metabolism of xenobiotics . The role of functional variants of these genes in the development of various disorder is proven. We investigated the possible role of these variants in the development of CAD in T2DM patients. In this case – control study a total of 60 patients (T2DM = 30 ; T2DM – CAD = 30) and 30 controls were included. Serum lipid profiles were measured and DNA was extracted from the blood samples. Multiplex PCR for GSTT1/M1 (present / null) polymorphism, were performed for genotyping of study pa

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