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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
Wed Apr 01 2020
Journal Name
Plant Archive
Genetic analysis of sorghum cultivars from USA using SSR markers
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Scopus
Publication Date
Wed Jan 01 2020
Journal Name
Journal Of Craniofacial Surgery
Radiographic Assessment of Nasopalatine Canal Using Cone Beam Computed Tomography
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Publication Date
Wed Apr 02 2014
Journal Name
Journal Of Theoretical And Applied Information Technology
TUMOR BRAIN DETECTION THROUGH MR IMAGES: A REVIEW OF LITERATURE
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Today’s modern medical imaging research faces the challenge of detecting brain tumor through Magnetic Resonance Images (MRI). Normally, to produce images of soft tissue of human body, MRI images are used by experts. It is used for analysis of human organs to replace surgery. For brain tumor detection, image segmentation is required. For this purpose, the brain is partitioned into two distinct regions. This is considered to be one of the most important but difficult part of the process of detecting brain tumor. Hence, it is highly necessary that segmentation of the MRI images must be done accurately before asking the computer to do the exact diagnosis. Earlier, a variety of algorithms were developed for segmentation of MRI images by usin

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Publication Date
Fri Mar 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Mechanism on Thermal Degradation of a Nitrate Ester Propellant
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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Engineering
Impact of Induction Motor Faults on the Basic Parameters' Values
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Unlike fault diagnosis approaches based on the direct analysis of current and voltage signals, this paper proposes a diagnosis of induction motor faults through monitoring the variations in motor's parameters when it is subjected to an open circuit or short circuit faults. These parameters include stator and rotor resistances, self-inductances, and mutual inductance. The genetic algorithm and the trust-region method are used for the estimation process. Simulation results confirm the efficiency of both the genetic algorithm and the trust-region method in estimating the motor parameters; however, better performance in terms of estimation time is obtained when the trust-region method is adopted. The results also show the po

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Publication Date
Fri Nov 09 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Assessment of Patients' Satisfaction toward Nursing Care at Hemodialysis units
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Objectives: To assess patients' satisfaction to nursing care at hemodialysis units and determine the relationship
between patients' satisfaction and patients' demographic data.
Methodology: A descriptive study was carried out at hemodialysis units of Baghdad teaching hospitals from Feb.
4
th
, 2010 through Sep. 5
th, 2010. A purposive (non-probability) sample of (150) patients ta hemodialysis units ni
Baghdad teaching hospitals was selected. The data were collected through the use of constructing questionnaire
and by means of an interview technique with the patients; the questionnaire consists of two parts (1)
demographic data (2) patients' satisfaction to nursing care. The validity of the study questionnaire w

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Publication Date
Thu Feb 01 2024
Journal Name
Computers In Biology And Medicine
Model based smooth super-twisting control of cancer chemotherapy treatment
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Chemotherapy is one of the most efficient methods for treating cancer patients. Chemotherapy aims to eliminate cancer cells as thoroughly as possible. Delivering medications to patients’ bodies through various methods, either oral or intravenous is part of the chemotherapy process. Different cell-kill hypotheses take into account the interactions of the expansion of the tumor volume, external drugs, and the rate of their eradication. For the control of drug usage and tumor volume, a model based smooth super-twisting control (MBSSTC) is proposed in this paper. Firstly, three nonlinear cell-kill mathematical models are considered in this work, including the log-kill, Norton-Simon, and hypotheses subject to parametric uncertainties and exo

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Publication Date
Mon Aug 01 2022
Journal Name
Mathematics
Face Recognition Algorithm Based on Fast Computation of Orthogonal Moments
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Face recognition is required in various applications, and major progress has been witnessed in this area. Many face recognition algorithms have been proposed thus far; however, achieving high recognition accuracy and low execution time remains a challenge. In this work, a new scheme for face recognition is presented using hybrid orthogonal polynomials to extract features. The embedded image kernel technique is used to decrease the complexity of feature extraction, then a support vector machine is adopted to classify these features. Moreover, a fast-overlapping block processing algorithm for feature extraction is used to reduce the computation time. Extensive evaluation of the proposed method was carried out on two different face ima

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Publication Date
Thu Oct 01 2015
Journal Name
Journal Of Engineering
Predicting Crop Coefficient Values of Cucumber (Cucumis sativus) inside Greenhouse
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The objective of the study was to predict crop coefficient (K) values for cucumber inside the greenhouse during the growing season 2014, using watermarks gypsum blocks and atmometer c apparatus during the growing stages and to compare the predicted values of the crop coefficient with different methods and approaches. The study was conducted in the greenhouses field within Al-Mahawil Township, 70 km south of Baghdad, Iraq. The watermarks soil water sensors and atmometer apparatus were used to measure crop evapotranspiration and reference evapotranspiration on daily basis, respectively. The comparison and the statistical analysis between the calculated K in this study and values obtained from greenhouse gave a good agreement. The root mean

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Publication Date
Wed Dec 15 2021
Journal Name
Al-academy
Websites Quality Assessment of Iraqi Universities Using the WDQI Index
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The Web Design Quality Index, known as WDQI, was applied to assess the quality of websites for six Iraqi universities, namely Basra University, Mosul, Muthanna, Samarra, Dijla University College, and Al-Isra University College. The results of the index showed that the universities of Basra and Dijla University College had the highest value, at 71.07 and 70.39, respectively. Its final evaluation metric was that the website of these two universities needed a slight improvement. As for the rest of the other universities, the final values of the index ranged from 64.72-69.71. When the final values of the index are displayed on the final evaluation scale, it appears that the websites of the four universities need many improvements. The study

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