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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
Sun Sep 01 2024
Journal Name
Egyptian Journal Of Botany
Molecular data unravels three freshwater peridinioids in the Baghdad Island Tourist Lake, with reporting Palatinus apiculatus (Peridiniopsidaceae, Peridiniales) as a new record for the Iraqi algal flora
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Publication Date
Fri Sep 24 2021
Journal Name
Indonesian Journal Of Chemistry
Molecular Imprinted of Nylon 6 for Selective Separation of Procaine by Solid-Phase Extraction
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The study is based on the selective binding ability of the drug compound procaine (PRO) on a surface imprinted with nylon 6 (N6) polymer. Physical characterization of the polymer template was performed by X-ray diffraction and DSC thermal analysis. The imprinted polymer showed a high adsorption capacity to trap procaine (237 µg/g) and excellent recognition ability with an imprinted factor equal to 3.2. The method was applied to an extraction column simulating a solid-phase extraction to separate the drug compound in the presence of tinoxicam and nucleosimide separately and in a mixture of them with a recovery rate more than the presence of tinoxicam and nucleosimide separately and in a mixture of them with a recovery rate of more t

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Publication Date
Sun Aug 21 2022
Journal Name
International Journal Of Health Sciences
Molecular detection of fimH& mrkDgenes of strong biofilm producers & MDR Klebsiella pneumoniae
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Klebsiella pneumoniae is an adaptable pathogen that forms biofilms on a variety of surfaces. This study's objective was to identify the presence of fimbrial genes (types 1 and 3) in K. pneumoniae strains isolated from various clinical sources based on their antibiotic resistance and ability to form biofilms. According to identification utilizing the vitek 2 technology and confirmation by molecular identification targeting the 16S rRNA gene with a particular primer, forty isolates were identified from clinical specimens. The vitek 2 compact system was utilized to evaluate the antibiotic susceptibility of all the isolates. The findings revealed a range of resistance percentages, including 52.5% for Penicillin, 40.5% for Trimethoprim/S

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Molecular detection by some virulence genes of Salmonella enterica subsp. enterica isolated from the stool of children with diarrhea
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Diarrhea is a real disease in childhood which could cause death. Therefore, this study was conducted to isolate Salmonella from 350 stool samples taken from children under five years in age, suffering from diarrhea during the period from March 2019 to March 2020 in Tikrit city / Iraq. The results showed the possibility to isolate ten isolates of Salmonella enterica subsp. Enterica, an infection rate, represents 2.875% of the total rate of patients who suffer from diarrhea. The virulence genes were investigated for ten isolates of S. enterica subsp. enterica, the result is that all isolates possessed the genes stn, invA, lpfA with an appearance percentage of 100%, whi

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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
The Computational Fluid Dynamic Simulations for Gangrene Disease in Diabetic Foot
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The diabetic foot is considered one of the long term diabetes complications caused by a defect in blood vessel and nerve system. This requires dealing with diabetic foot with professional medical care, so as to prevent its development in advanced stages which could end to gangrene and amputation of the foot. This study has been initiated through follow-up of twelve patients with diabetes and the presence various occlusions in lower limb artery. One patient from them was chosen for investigation, this patient has stenosis in popliteal artery and presence multiple stenosis in superficial femoral artery. This study based on analysis present case of patient and prediction for progress stenosis in superficial femoral artery till arrive semi t

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Publication Date
Mon Dec 21 2020
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
MOLECULAR CHARACTERIZATION OF CONTRACAECUM RUDOLPHII HARTWICH, 1964 (NEMATODA: ANISAKIDAE) FROM THE CORMORANT PHALACROCORAX CARBO IN IRAQ
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Contracaecum rudolphii Hartwich, 1964 is a nematode which causes major concerns to human and wildlife animal’s health. However, the population genetics of C. rudolphii has been poorly studied in Iraq. In order to gain a deeper understanding in the outline of the genetic diversity of the nematode C. rudolphii that were isolated from its host cormorant Phalacrocorax carbo (Linnaeus, 1758), in the middle areas of Iraq, twenty specimens of C. rudolphii adults were isolated from nine individuals of P. carbo. The first (ITS-1) internal transcribed spacers (ITS) of ribosomal DNA (rDNA) of C. rudolphii were amplified using conventional polymerase chain reaction (PCR); then, the amplicons were subjected to sequencing. Concatenation of ITS-1 (rD

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Publication Date
Mon Dec 21 2020
Journal Name
Bulletin Of The Iraq Natural History Museum
MOLECULAR CHARACTERIZATION OF CONTRACAECUM RUDOLPHII HARTWICH, 1964 (NEMATODA: ANISAKIDAE) FROM THE CORMORANT PHALACROCORAX CARBO IN IRAQ
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Contracaecum rudolphii Hartwich, 1964 is a nematode which causes major concerns to human and wildlife animal’s health. However, the population genetics of C. rudolphii has been poorly studied in Iraq. In order to gain a deeper understanding in the outline of the genetic diversity of the nematode C. rudolphii that were isolated from its host cormorant Phalacrocorax carbo (Linnaeus, 1758), in the middle areas of Iraq, twenty specimens of C. rudolphii adults were isolated from nine individuals of P. carbo. The first (ITS-1) internal transcribed spacers (ITS) of ribosomal DNA (rDNA) of C. rudolphii were amplified using conventional polymerase chain reaction (PCR); then, the amplicons were subjected to sequencing. Concatenation of ITS

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Publication Date
Sat Jun 18 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Anti-Inflammatory Activity of Gingko Biloba Extract in Cotton Pellet-Induced Granuloma in Rats: A comparative Study with Prednisolone and Dexamethasone
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The current study was designed to evaluate the anti-inflammatory effect of GKB in the rat model of granulomatous inflammation. Thirty rats were distributed into five groups:  The first group served as negative control group that received distilled water (DW) only without inducting inflammation, positive control group; treated with DW with the induction of inflammation and they were assigned to cotton pellet-induced granuloma, ginkgo biloba (GKB) treated group (200mg/kg/day), dexamethasone-treated group (1mg/kg), and Prednisolone treated group (5mg/kg). All the treatments were given orally for seven consecutive days.  On day eight, the rats were anesthetized and the pellets together with granulation tissue were carefully removed

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Global Pharma Technology
Molecular Investigation of Curli Fimbriae Genes in Enterobacter cloacae Isolated from Various Clinical Sources in Baghdad, Iraq
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Thirteen isolates were collected from various clinical sources during the periodfrom 22/10/2017 to 22/12/2017. All the isolates were diagnosed based on the microscopic and biochemical propertiesby Vitek-2 Compact system. All isolates formed biofilm 100%, with 30% of isolatesbiofilm produced strongly and 70% on medium. The results of the present study have shown the presence of Curli fimbriae genes in E. cloacae bacteria from cases of urinary tract infections, infected patient with blood bacteremia and inflammation of wounds. Curli fimbriae is considered to be an important factor in the virulence of E.cloacae bacteria, which plays an important role in adhering and combining cells on solid surfaces to form the biofilmand helps in the adhesion

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Publication Date
Wed Jun 30 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
ELECTROCHEMICAL PREPARATION OF A MOLECULAR IMPRINTED POLYMER ELECTRODE FOR ESTEMATION OF ASPIRIN USING TWO DIFFERENT FUNCTIONAL MONOMERS.: ELECTROCHEMICAL PREPARATION OF A MOLECULAR IMPRINTED POLYMER ELECTRODE FOR ESTEMATION OF ASPIRIN USING TWO DIFFERENT FUNCTIONAL MONOMERS.
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For aspirin estimated, a molecularly imprinted polymer MIP-ASP electrodes were generated by electro-polymerization process, the electrodes were prepared by combining the template (aspirin) with (vinyl acetate (VA), 1-vinylimidizole (VIZ) as a functional monomer and N, N-methylene bisacrylamide (MBAA) as crosslinkers using benzoyl peroxide (BPO) as an initiator. The efficiency of the membrane electrodes was analyzed by differential pulse voltammetry (DPV). Four electrodes were synthesized using two different plasticizers, di-butyl sebacate (DBS), di-octyl phthalate (DOP) in PVC matrix. Scanning electron microscopy (SEM) was used to describe the generated MIP, studying the electrodes properties, the slope, detection limit, and life

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