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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 Dec 07 2014
Journal Name
Baghdad Science Journal
Convergence of the Generalized Homotopy Perturbation Method for Solving Fractional Order Integro-Differential Equations
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In this paper,the homtopy perturbation method (HPM) was applied to obtain the approximate solutions of the fractional order integro-differential equations . The fractional order derivatives and fractional order integral are described in the Caputo and Riemann-Liouville sense respectively. We can easily obtain the solution from convergent the infinite series of HPM . A theorem for convergence and error estimates of the HPM for solving fractional order integro-differential equations was given. Moreover, numerical results show that our theoretical analysis are accurate and the HPM can be considered as a powerful method for solving fractional order integro-diffrential equations.

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Publication Date
Thu Sep 30 2004
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Simulation the Radiation Zone of Al-Mussaib Power Plant by using Monte Carlo Method
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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Theoretical Estimation of Electronic Flow Rate at Al-TiO<sub>2</sub> Interfaces System
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Abstract<p>The mechanism of the electronic flow rate at Al-TiO<sub>2</sub> interfaces system has been studied using the postulate of electronic quantum theory. The different structural of two materials lead to suggestion the continuum energy level for Al metal and TiO<sub>2</sub> semiconductor. The electronic flow rate at the Al-TiO2 complex has affected by transition energy, coupling strength and contact at the interface of two materials. The flow charge rate at Al-TiO2 is increased by increasing coupling strength and decreasing transition energy.</p>
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Publication Date
Tue Dec 01 2015
Journal Name
Second Engineering Scientific Conference
SEPARATION OF ALKALOIDS FROM PLANTS BY BULK LIQUID MEMBRANE TECHNIQUE USING ROTATING DISCS CONTACTOR
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This paper describes the transport of Alkaloids through Rotating Discs Contactor (RDC) using n-decane as a liquid membrane. The transport of Pelletierine Alkaloid from a source phase through bulk liquid membrane to the receiving phase has been investigated. The general behaviour of Pertraction process indicates that% Extraction of pelletierine Alkaloid increased with increase in the number of stages and the agitation speed but high agitation speed was not favoured due to the increased risk of droplet formation during the operation. The pH of source and receiving phases were also investigated. The effect of organic solvent membrane on the extraction of Pelletierine was evaluated using ndecane, n-hexane and methyl cyclohexane. The results sho

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Publication Date
Thu Jan 23 2020
Journal Name
Iraqi Journal Of Laser
Assisted Non-Surgical Therapy of Periodontal Pockets Utilizing Diode Laser: A Randomized Clinical Trial
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Periodontal diseases are inflammatory diseases, for which, scaling and root planning is the main approach. Diode laser therapy as an adjunct to non-surgical periodontal treatment has shown some beneficial effects.

Aim: The objective of this single randomized controlled clinical study was to assess the effect of a 940 nm diode laser as an adjunct to SRP therapy in the treatment of periodontal pockets.

 Methods: In this study, twenty patients in need of periodontal treatment with periodontal pocket ≥ 4 mm were selected for this split-mouth clinical study. Test group treated by diode laser 940 nm as an adjunct with SRP, control group treated by SRP in contralateral quadrants. Clinical

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Publication Date
Sat Jan 01 2011
Journal Name
Iraqi Journal Of Physics
Calculation of the longitudinal electron scattering form factors for the 2s-1d shell nuclei
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An Expression for the transition charge density is investigated
where the deformation in nuclear collective modes is taken into
consideration besides the shell model transition density. The
inelastic longitudinal C2 and C4 form factors are calculated using
this transition charge density for the Ne Mg 20 24 , , Si 28 and S 32
nuclei. In this work, the core polarization transition density is
evaluated by adopting the shape of Tassie model togther with the
derived form of the ground state two-body charge density
distributions (2BCDD's). It is noticed that the core polarization
effects which represent the collective modes are essential in
obtaining a remarkable agreement between the calculated inelastic
longi

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Publication Date
Sat Jan 25 2025
Journal Name
Indonesian Journal Of Chemistry
Synthesis of CuO Nanoparticles from Copper(II) Schiff Base Complex: Evaluation via Thermal Decomposition
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Copper oxide (CuO) nanoparticles were synthesized through the thermal decomposition of a copper(II) Schiff-base complex. The complex was formed by reacting cupric acetate with a Schiff base in a 2:1 metal-to-ligand ratio. The Schiff base itself was synthesized via the condensation of benzidine and 2-hydroxybenzaldehyde in the presence of glacial acetic acid. This newly synthesized symmetric Schiff base served as the ligand for the Cu(II) metal ion complex. The ligand and its complex were characterized using several spectroscopic methods, including FTIR, UV-vis, 1H-NMR, 13C-NMR, CHNS, and AAS, along with TGA, molar conductivity and magnetic susceptibility measurements. The CuO nanoparticles were produced by thermally decomposing the

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Publication Date
Tue Jun 30 2020
Journal Name
Pakistan Journal Of Phytopathology
PROTECTIVE EFFECT OF OLIVE POLYPHENOLS ON WATERMELON AGAINST FUSARIUM OXYSPORUM F. SP. NIVEUM INFECTION
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Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
An Improved Cuckoo Search Algorithm for Maximizing the Coverage Range of Wireless Sensor Networks
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The issue of increasing the range covered by a wireless sensor network with restricted sensors is addressed utilizing improved CS employing the PSO algorithm and opposition-based learning (ICS-PSO-OBL). At first, the iteration is carried out by updating the old solution dimension by dimension to achieve independent updating across the dimensions in the high-dimensional optimization problem. The PSO operator is then incorporated to lessen the preference random walk stage's imbalance between exploration and exploitation ability. Exceptional individuals are selected from the population using OBL to boost the chance of finding the optimal solution based on the fitness value. The ICS-PSO-OBL is used to maximize coverage in WSN by converting r

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Publication Date
Wed Jun 30 2010
Journal Name
Al-kindy College Medical Journal
Effect of Very Early Atorvastatin Initiation for Acute Myocardial Infarction on Creatine Kinase release
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Background : It has been suggested that pretreatment with a statin agent prior to
myocardial infarction limits myocardial
creatine kinase release, and thus may act to
limit myocardial infarct size in humans.
Objective : To examine the effect of very
early statin initiation for acute myocardial
infarction (AMI), to the extent of
myonecrosis as manifested by peak serum
creatine kinase levels.
Methods : Patients with AMI admitted to AlKindy teaching hospital cardiac care unit
from 1st February 2007 to 28th February
2008, who fulfilled the inclusion criteria
cited in the present study, were randomly
assigned into two study groups. The statin
group patients have received a single oral
dose of 40 mg

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