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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 Jan 01 2012
Journal Name
مجلة بحوث كلية التربية الاساسية
Essence - Appearance and it’s Relation with Self -efficacy and Scholastic Achievement for Preparatory School Students
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الذات والتحصيل الدراسي . وقد استخدمت الباحثة المنهج الوصفي التحليلي، وبلغت عينة الدراسة (500) طالبًا وطالبة، تم اختيارهم بالطريقة الطبقية العشوائية وهي تمثل (15%) من مجتمع الدراسة البالغ (3328) طالباً وطالبة من طلبة المرحلة الإعدادية واستخدمت الباحثة مقياسين تم بناء مقياس لقياس الجوهر والمظهر وتبني مقياس فاعلية الذات بعد إن قامت بترجمته وتعريبه وجعله ملائم للبيئة العراقية، كم تم استخراج درجات التحصيل الدراسي للع

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Publication Date
Thu Apr 01 2021
Journal Name
Biochem. Cell. Arch
Biological Therapy for Patients With Rheumatoid Arthritis and Its Effect on Periodontal and Immunological Parameters
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Rheumatoid arthritis and periodontitis use analogous effector destructive procedures, in that the inflammatory cells and pro-inflammatory cytokines that drive chronic bone erosion in RA and chronic periodontal destruction in Periodontitis are alike. Periodontitis (PD) has appeared as a hazard factor in a number of health situations as rheumatoid arthritis (RA). To determine the effect of anti-tumor necrosis factor alpha biological treatment (methotrexate and Enbrel or infliximab) on periodontal status of patients having rheumatoid arthritis with periodontitis in comparison to those having periodontitis without rheumatoid arthritis and control healthy subjects and to determine the serum levels of anti-cyclic citrullinated peptide (ACCP) in t

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Publication Date
Sun Sep 01 2019
Journal Name
American Journal Of Pharmaceutical Education
Quantitative and Qualitative Factors Associated with Social Isolation Among Graduate and Professional Health Science Students
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Publication Date
Thu Mar 14 2024
Journal Name
2024 11th International Conference On Reliability, Infocom Technologies And Optimization (trends And Future Directions) (icrito)
Beyond Containers: Orchestrating Microservices with Minikube, Kubernetes, Docker, and Compose for Seamless Deployment and Scalability
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Publication Date
Thu Sep 01 2016
Journal Name
Saudi Journal Of Pathology And Microbiology
Synthesis, Characterization and Antibacterial Activities of Mixed Ligand Complexes of Symmetrical Schiff Base and 8-Hydroxyquinoline with Zn(II), Cd(II) and Hg(II)
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The current work reports a new Schiff base [N1-benzylidenebenezene-1,2-diamine(L) = C20H16N2] has been synthesized from benzaldehyde (C6H5CHO) and O- aminoaniline (O-C6H4(NH2)2. Metal mixed ligand complexes of the Schiff base were prepared from chloride salts of Zn(II), Cd(II) and Hg(II) in ethanol and 8-hydroxyquinoline(8HQ)(C9H7NO) containing sodium hydroxide. All the complexes were characterized on the basis of their; FT-IR and U.V spectra, melting point, molar conductance, and determination of the percentage of the metal in the complexes by flame (AAS). In the all complexes, (8HQ) behaves as a bidentate ligand as primary ligand through –-OH phenolic group and –N groups of pyridine group. Also, the prepared ligand (L) was bidentate i

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Publication Date
Mon Apr 08 2013
Journal Name
Chemistry And Materials Research
Synthesis, spectral and antimicrobial activity of mixed ligand complexes of Co(II), Ni(II), Cu(II) and Zn(II) with Anthranillic Acid and Tributylphosphine
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Mixed ligand complexes of bivalent metal ions, viz; Co(II), Ni(II), Cu(II) and Zn(II) of the composition [M(A)2((PBu3)2]in(1:2:2)(M:A:(PBu3). molar ratio, (where A- Anthranilate ion ,(PBu3)= tributylphosphine. M= Co(II),Ni(II),Cu(II) and Zn(II). The prepared complexes were characterized using flame atomic absorption, by FT-IR, UV/visible spectra methods as well as magnetic susceptibility and conductivity measurements. The metal complexes were tested in vitro against three types of pathogenic bacteria microorganisms: (Staphylococcus, Klebsiella SPP .and Bacillas)to assess their antimicrobial properties. Results. The study shows that all complexes have octahedral geometry; in addition, it has high activity against tested bacteria. Based on th

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Publication Date
Fri Nov 10 2017
Journal Name
Iosr Journal Of Agriculture And Veterinary Science (iosr-javs)
Influence of adding ascorbic acid and yeast on growth and yield and Rhizobium of snap bean (Phaseolus vulgaris L.) under irrigation with saline water
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A field experiment was carried out in Horticulture Department / Collage of Agricultur e/University of Baghdad to study influence of adding ascorbic acid(asa) and bread yeast extract in snap bean cv.primel under irrigation with saline water using sodium chloride salt (NaCl) during spr ing season of 2016 .A factorial experiment using Randomized Complete Block Design( RCBD) with three replications wereconducted . The first factor includes three treatments of salinity which were tap water ( S0), 4ds.m-1(S1) and 8ds.m-1 (S2) . The second factor includes three treatments which were control treatment without any adding (C) ,ascorbic acid 0.3g.l-1( A ) and yeast extract 12g.l -1( Y ). Results showed significant and gradually decreases in all studie

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Publication Date
Mon May 25 2015
Journal Name
International Journal Of Current Research
Synthesis, Spectral and Antimicrobial Activity of Mixed Ligand Complexes of Co(II),Ni(II),Cu(II) and Zn(II) with 4-aminoantipyrine and Tributylphosphine
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Complexes of Co(II),Ni(II),Cu(II)and Zn(II) with mixed ligand of 4- aminoantipyrine (4-AAP) and tributylphosphine (PBu3) were prepared in aqueous ethanol with (1:2:2) (M:L:PBu3). The prepared complexes were characterized using flame atomic absorption, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. In addition biological activity of the two ligands and their complexes against three selected type of bacteria were also examined. The general compositions of the complexes are found to be [M(4-AAP)2(PBu3)2] Cl2 . Where M= Co(II),Ni(II),Cu(II)and Zn(II). Some of the complexes exhibit good bacterial activities. From the obtained data the octahedral structures have suggested for all prepare

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Publication Date
Thu Sep 26 2013
Journal Name
Chemistry And Materials Research
Synthesis, spectral and antimicrobial activity of mixed ligand complexes of Co(II), Ni(II), Cu(II) and Zn(II) with Anthranillic Acid and Tributylphosphine
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Mixed ligand complexes of bivalent metal ions, viz; Co(II), Ni(II), Cu(II) and Zn(II) of the composition [M(A)2((PBu3)2]in(1:2:2)(M:A:(PBu3). molar ratio, (where A- Anthranilate ion ,(PBu3)= tributylphosphine. M= Co(II),Ni(II),Cu(II) and Zn(II). The prepared complexes were characterized using flame atomic absorption, by FT-IR, UV/visible spectra methods as well as magnetic susceptibility and conductivity measurements. The metal complexes were tested in vitro against three types of pathogenic bacteria microorganisms: (Staphylococcus, Klebsiella SPP .and Bacillas)to assess their antimicrobial properties. Results. The study shows that all complexes have octahedral geometry; in addition, it has high activity against tested bacteria. Based on th

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Publication Date
Sat Jun 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis and Characterization of New Ligand for β-enaminone and its Mixed Ligand Complexes with Some Metal Ions and Evaluation of their Biological Activity
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The synthesized ligand (3-(2-amino-5-(3,4,5-tri-methoxybenzyl)pyrimidin-4-ylamino)-5,5-dimethylcyclohex-2-enone] [H1L1] was characterized via fourier transform infrared spectroscopy (FTIR), 1H, 13C – NMR, Mass spectra, (CHN analysis), UV-vis spectroscopic approaches. Analytical and spectroscopic techniques like chloride content, micro-analysis, magnetic susceptibility UV-visible, conductance, and FTIR spectra were used to identify mixed ligand complexes. Its (ML13ph) mixed ligand complexes [M= Co (II), Ni (II), Cu (II), Zn (II), and Cd (II); (H1L1) = β-enaminone ligand=L1 and (3ph) =3-aminophenol= L2]. The results demonstrate that the complexes are produced with a molar ratio of M: L1:L2 (1:1:1). To generate the appropriate compl

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