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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
Tue Oct 01 2019
Journal Name
Journal Of Engineering
Characterization Performance of Monocrystalline Silicon Photovoltaic Module Using Experimentally Measured Data
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Solar photovoltaic (PV) system has emerged as one of the most promising technology to generate clean energy. In this work, the performance of monocrystalline silicon photovoltaic module is studied through observing the effect of necessary parameters: solar irradiation and ambient temperature. The single diode model with series resistors is selected to find the characterization of current-voltage (I-V) and power-voltage (P-V) curves by determining the values of five parameters ( ). This model shows a high accuracy in modeling the solar PV module under various weather conditions. The modeling is simulated via using MATLAB/Simulink software. The performance of the selected solar PV module is tested experimentally for differ

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Performance Assessment of Solar-Transformer-Consumption System Using Neural Network Approach
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Solar energy is one of the immeasurable renewable energy in power generation for a green, clean and healthier environment. The silicon-layer solar panels absorb sun energy and converts it into electricity by off-grid inverter. Electricity is transferred either from this inverter or from transformer, consumed by consumption unit(s) available for residential or economic purposes. The artificial neural network is the foundation of artificial intelligence and solves many complex problems which are difficult by statistical methods or by humans. In view of this, the purpose of this work is to assess the performance of the Solar - Transformer - Consumption (STC) system. The system may be in complete breakdown situation due to failure of both so

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Publication Date
Sat Jun 26 2021
Journal Name
Journal Of Engineering
Adsorption Desulfurization of Iraqi Light Naphtha Using Metals Modified Activated Carbon
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The study aims to evaluate the removal of sulfur content from Iraqi light naphtha produced in Al-Dora refinery by adsorption desulfurization DS technique using modified activated carbon MAC loaded with nickel Ni and copper Cu as single binary metals. The experiments were carried in a batch unit with various operating parameters;  MAC dosage, agitation speed, and a contact time of 300 min at constant initial sulfur concentration 155 ppm and temperature. The results showed higher DS% by AC/Ni-Cu (66.45)% at 500 rpm and 1 g dosage than DS (29.03)% by activated carbon AC, increasing MAC dosage, agitation speed, and contact time led to increasing DS% values.  The adsorption capacity of MAC results was recorded (16, 15, and 20) mg sulfu

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Publication Date
Tue Oct 01 2024
Journal Name
Journal Of Ecological Engineering
Treatment of Petroleum Refinery Wastewater by Activated Carbon Assisted Electrocoagulation Process
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Publication Date
Thu Dec 01 2022
Journal Name
Iaes International Journal Of Artificial Intelligence
Reduced hardware requirements of deep neural network for breast cancer diagnosis
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Identifying breast cancer utilizing artificial intelligence technologies is valuable and has a great influence on the early detection of diseases. It also can save humanity by giving them a better chance to be treated in the earlier stages of cancer. During the last decade, deep neural networks (DNN) and machine learning (ML) systems have been widely used by almost every segment in medical centers due to their accurate identification and recognition of diseases, especially when trained using many datasets/samples. in this paper, a proposed two hidden layers DNN with a reduction in the number of additions and multiplications in each neuron. The number of bits and binary points of inputs and weights can be changed using the mask configuration

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Publication Date
Wed Dec 25 2019
Journal Name
Journal Of Engineering
Comparison of Different DEM Generation Methods based on Open Source Datasets
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Digital Elevation Model (DEM) is one of the developed techniques for relief representation.  The definition of a DEM construction is the modeling technique of earth surface from existing data. DEM plays a role as one of the fundamental information requirement that has been generally utilized in GIS data structures. The main aim of this research is to present a methodology for assessing DEMs generation methods. The DEMs data will be extracted from open source data e.g. Google Earth. The tested data will be compared with data produced from formal institutions such as General Directorate of Surveying. The study area has been chosen in south of Iraq (Al-Gharraf / Dhi Qar governorate. The methods of DEMs creation are kriging, IDW (inver

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Publication Date
Fri Nov 10 2023
Journal Name
Chalcogenide Letters
Enhancement efficiency of cadmium selenium solar cell by doping within silver
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We studied at the morphology, structural setup, and optical characteristics of thin cadmium (CdSe) films a thickness of 250 nm that were created by thermal evaporation over glass, The films exhibited a hexagonal shape were crystalline, and tended to form grains in the (111) crystallographic direction, according to the X-ray diffraction examinations. These characteristics were established using the investigation's findings. Through the use of thin films of CdSe doped with Ag at a concentration of 1.5%, the crystal structure orientations for pure CdSe (25.32, 41.84) and CdSe:Ag (25.39, 41.01) that were both pure as well as those that were doped with silver were both determined. The band gap of the optical spectrum decreased by 1.93–

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Publication Date
Fri Apr 12 2019
Journal Name
Journal Of Economics And Administrative Sciences
The robust estimators of reliability function using sample technique AM & POT
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Abstract 

The Phenomenon of Extremism of Values ​​(Maximum or Rare Value) an important phenomenon is the use of two techniques of sampling techniques to deal with this Extremism: the technique of the peak sample and the maximum annual sampling technique (AM) (Extreme values, Gumbel) for sample (AM) and (general Pareto, exponential) distribution of the POT sample. The cross-entropy algorithm was applied in two of its methods to the first estimate using the statistical order and the second using the statistical order and likelihood ratio. The third method is proposed by the researcher. The MSE comparison coefficient of the estimated parameters and the probability density function for each of the distributions were

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Publication Date
Sat Mar 01 2014
Journal Name
Al-nahrain Journal Of Science
Adsorption of Ciprofloxacin Hydrochloride from Aqueous Solution by Iraqi Porcelinaite Adsorbent
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Pharmaceuticals are widely distributed in different applications and also released into the environment. Adsorption of Ciprofloxacin HCl (CIPH) on Porcelinaite was studied at ambient conditions. The adsorption isotherms can be well described using the Freundlich and Temkin equations. The pH of the solution influences significantly the adsorption capacity of Porcelinaite, the adsorption of CIPH increased from the initial pH 1.3 and then decreased over the pH rang of 3.8-9. The adsorption is sensitive to the change in ionic Strength, which indicate that electrostatic attraction is a significant mechanism for sorption process. The enthalpy change (∆H) for the adsorption of CIPH onto Porcelinaite signifies an endothermic adsorption. The ∆G

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Publication Date
Fri Mar 01 2019
Journal Name
Iraqi Journal Of Physics
Spectroscopic investigation of Rhodamine-B thin film prepared by PLD technique
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Optical properties of Rhodamine-B thin film prepared by PLD
technique have been investigated. The absorption spectra using
1064nm and 532 nm laser wavelength of different laser pulse
energies shows that all the curves contain two bands, B band and Q
bands with two branches, Q1 and Q2 band and a small shift in the
peaks location toward the long wavelength with increasing laser
energy. FTIR patterns for Rhodamine-B powder and thin film within
shows that the identified peaks were located in the standard values
that done in the previous researches. X-ray diffraction patterns of
powder and prepared Rhodamine-B thin film was display that the
powder has polycrystalline of tetragonal structure, while the thin film

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