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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 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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Publication Date
Tue Jun 02 2020
Journal Name
International Journal Of Pharmaceutical Research
Association between Serum Leptin Level and Insulin Resistance in Acromegalic Iraqi Patients with Type 2 Diabetes Mellitus
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Publication Date
Sat Dec 04 2021
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn: 2789-3219 )
Association between Lipid Profile and Glycemic Status in Iraqi patients with Acromegaly Receiving Depot Long-Acting Octreotide
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Background: Treatment modalities of acromegaly and disease control impact differently on glucose homeostasis and lipid changes, and consequently on cardiometabolic risk. Aim: To investigate the possible association of lipid profile changes with the glycemic control status in acromegaly patients treated with octreotide LAR. Methods: This cross-sectional study included 52 Iraqi patients with acromegaly treated with octreotide LAR and not using statins. Demographic, anthropometric, and clinical data were collected, as well as the duration of Octreotide LAR administration. The glycemic state was assessed and classified as DM, prediabetes, or normal. Plasma levels of triglycerides, LDL cholesterol, HDL cholesterol, and non-HDL were evalu

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Publication Date
Sat Jan 01 2011
Journal Name
Journal Of Engineering
MIXED CONVECTION PHENOMINA AFFECTED BY RADIATION IN A HORIZONTAL RECTANGULAR DUCT WITH COCENTRIC AND ECCENTRIC CIRCULAR CORE
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The numerical investigation has been performed to study the radiation affected steady state laminar mixed convection induced by a hot inner varied positions circular core in a horizontal rectangular channel for a fully developed flow. To examine the effects of thermal radiation on thermo fluid dynamics behavior in the eccentric geometry channel, the generalized body fitted co-ordinate system is introduced while the finite difference method is used for solving the radiative transport equation. The governing equations which used are continuity, momentum and energy equations. These equations are normalized and solved using the Vorticity-Stream function. After validating numerical results for the case without radiation, the detailed rad

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Publication Date
Sat Jan 01 2011
Journal Name
Journal Of Engineering
MIXED CONVECTION PHENOMINA AFFECTED BY RADIATION IN A HORIZONTAL RECTANGULAR DUCT WITH COCENTRIC AND ECCENTRIC CIRCULAR CORE
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The numerical investigation has been performed to study the radiation affected steady state laminar mixed convection induced by a hot inner varied positions circular core in a horizontal rectangular channel for a fully developed flow. To examine the effects of thermal radiation on thermo fluid dynamics behavior in the eccentric geometry channel, the generalized body fitted co-ordinate system is introduced while the finite difference method is used for solving the radiative transport equation. The governing equations which used are continuity, momentum and energy equations. These equations are normalized and solved using the Vorticity-Stream function. After validating numerical results for the case without radiation, the detailed radiatio

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Publication Date
Sun Mar 03 2013
Journal Name
Baghdad Science Journal
Naididae (Clitellata : Oligochaeta) and Aeolosomatidae ( Polychaeta : Aphanoneura) Species associated with aquatic plants in Tigris River/ Baghdad / Iraq
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339 individuals , were sorted from 22 samples collected from three sites in Tigris River including , Al- Sarafiya district (S1), Al- Jaderiyah district (S2) and Al-Za'afaraniya district (S3), in addition to one site in the irrigation canal of the Al- Jaderiyah campus of the University of Baghdad (S4) , and in Al- Jeish canal(S5) east Baghdad. The sorting results revealed that the highest number of individuals of 102 was recorded at S4, whereas the lowest number of 24 individuals was recorded at S2. Regarding the sites, site S4 was the richest site with 30% of the total number represented 16 species, while each of S3 and S5 had 8 species only with 17.11% and 28.60% of the total individuals number respectively. The values of Jaccared Sim

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Publication Date
Tue Aug 03 2021
Journal Name
Journal Of Global Trends In Pharmaceutical Sciences
A REVIEW: CEFPODOXIME PROXETIL (DOXEF. PROXETIL) DISCOVERY, PREPARATION, APPLICATIONS AND COMPARISON WITH CEFPODOXIME- CLAVULANIC ACID IN ACTIVITY
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Publication Date
Fri Dec 01 2023
Journal Name
Endocrine Practice
Abstract #1597564: Insulin Autoimmune Syndrome in an Iraqi Patient With Myasthenia Gravis and Unexplained Hypoglycemia: Rare Coexistence
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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Relation between Serum Leptin, Lipid Profiles and other biomarkers levels in patients with type 2 diabetic nephropathy
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Background: In advanced diabetes mellitus, serum levels of the most hormones are altered due to several interplaying mechanisms. Objective: To assess the relation of serum leptin and lipid profile in type 2 diabetic nephropathy. Patients and Method: Serum leptin levels and its relation to lipid profile were estimated in 62 patients with type 2 diabetic nephropathy attending the National Diabetes Center in Al- Mustansiriya University, and (26) healthy individuals considered as control group. The diabetic patients were classified into three groups, (24) pathients with normoalbuminuria (21) patients with microalbuminuria and (17) patients with macroalbuminuria. Fasting plasma glucose, serum creatinine, Hb A1c %, lipid profile (Total c

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