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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
Sat Aug 01 2015
Journal Name
2015 Ieee Conference On Computational Intelligence In Bioinformatics And Computational Biology (cibcb)
Granular computing approach for the design of medical data classification systems
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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Identifying the selection criteria of design consultant for Iraqi construction projects
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Abstract<p>The quality and cost of constructed buildings are heavily influenced by the performance of design/auditing consultants. Thus, selecting the right design consultant and design auditing consultants is of utmost importance and not an easy task for any construction client. so, the client should specify the efficiency criteria and assess the performance levels of the design and design auditing consultant firm. The study aims to identify the selection criteria of the design consultant in construction projects and also identify the selection criteria of the design auditing consultant for the construction projects by using the Delphi survey with applying the principal components analysis (PCA</p> ... Show More
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Publication Date
Sat Aug 01 2020
Journal Name
Key Engineering Materials
Systematic Design of Short-Span Segmental Beams Reinforced by CFRP Plates
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The main objective of this study is to introduce a systematic design procedure for short-span segmental beams following a sophisticated ACI 440.2R-17 design procedure. The general aspects of innovative short-span segmental beams are easy to fabricate, economical and rapidly placed in pre-specified positions. Short-span segmental beams fabricated from individual precast plain-concrete blocks and CFRP plates. Recently, experimental tests performed on short-span segmental beams, by the authors, investigated CFRP plate-bonding, CFRP plate cross-sectional area, the thickness of plate-bonding epoxy resin, surface-to-surface condition of concrete blocks, as well as, interface condition of the bonding surface. The experimental program comprises tes

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Publication Date
Mon Dec 20 2021
Journal Name
Baghdad Science Journal
Design of L-Band Multiwavelength Laser for TDM/WDM PON Application
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This paper presents on the design of L-Band Multiwavelength laser for Hybrid Time Division Multiplexing/ Wavelength Division Multiplexing (TDM/WDM) Passive Optical Network (PON) application. In this design, an L-band Mulltiwavelength Laser is designed as the downstream signals for TDM/WDM PON. The downstream signals ranging from 1569.865 nm to 1581.973 nm with 100GHz spacing. The multiwavelength laser is designed using OptiSystem software and it is integrated into a TDM/WDM PON that is also designed using OptiSystem simulation software. By adapting multiwavelength fiber laser into a TDM/WDM network, a simple and low-cost downstream signal is proposed. From the simulation design, it is found that the proposed design is suitable to be used

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Publication Date
Sun Apr 08 2018
Journal Name
Al-khwarizmi Engineering Journal
Design of Hybrid Neural Fuzzy Controller for Human Robotic Leg System
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 In this paper, the human robotic leg which can be represented mathematically by single input-single output (SISO) nonlinear differential model with one degree of freedom, is analyzed and then a simple hybrid neural fuzzy controller is designed to improve the performance of this human robotic leg model. This controller consists from SISO fuzzy proportional derivative (FPD) controller with nine rules summing with single node neural integral derivative (NID) controller with nonlinear function. The Matlab simulation results for nonlinear robotic leg model with the suggested controller showed that the efficiency of this controller when compared with the results of the leg model that is controlled by PI+2D, PD+NID, and F

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Design of Light Trapping Solar Cell System by Using Zemax Program
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Publication Date
Fri Nov 04 2016
Journal Name
International Journal Of Renewable Energy Development
The Temperature Profile for The Innovative Design of the Perforated Fin
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The development of the perforated fin had proposed in many studies to enhance the heat transfer from electronic pieces. This paper presents a novel derivative method to find the temperature distribution of the new design (inclined perforated) of the pin fin. Perforated with rectangular section and different angles of inclination was considered. Signum Function is used for modeling the variable heat transfer area. Set of parameters to handle the conduction and convection area were calculated. Degenerate Hypergeometric Equation (DHE) was used for modeling the Complex energy differential equation and then solved by Kummer’s series. In the validation process, Ansys 16.0-Steady State Thermal was used. Two geometric models were consider

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Publication Date
Wed Apr 28 2021
Journal Name
Journal Of Engineering
Post-occupancy evaluation Correlated with Medical Staffs' Satisfaction: A Case Study of Indoor Environments of General Hospitals in Sulaimani City
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This study aims at identifying the notion of Post-Occupancy Evaluation (POE) pertinent to the performance of three general hospitals constructed inside the Sulaimani City, tracing the relationship between the quality of the indoor environments and medical staff (doctors and nurses) satisfaction level. Using some indoor environment elements in the right way will positively influence the mood, stress level of the medical staff, and patient recovery as a result. The POE toolkits (AEDET and ASPECT) have been implemented on targeted wards at the selected hospitals. AEDET and ASPECT questionnaires were distributed among 152 medical staff to obtain their perspectives. In total, 112 valid questionnaires were received. The medica

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Publication Date
Mon Feb 02 2026
Journal Name
Journal Of Baghdad College Of Dentistry
An evaluation of three fissure sealants microleakage with presence or absence of bonding agent through time intervals (In vitro study)
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Background: Pit and fissure sealant have been considered an outstanding adjunct to oral health care in the decrease of occlusal caries onset and low progression. The aims of this in vitro study were to evaluate the marginal microleakage of three different types of fissure sealants (SDI, Tg and tetric N-flow) by time interval, one day and 45 days, in the presence or absence of bonding agent among maxillary and mandibular teeth. Materials and methods: Seventy two sound human maxillary and mandibular first premolar teeth were collected which were free from obvious carious lesions. The teeth were randomly divided into two main equal groups, group (1) and group (2), each group consists of (36) teeth involving equal numbers of maxillary and mandi

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Publication Date
Wed Nov 05 2025
Journal Name
Journal Of Oral Biology And Craniofacial Research
The effect of thermocycling on fracture resistance of zirconia crowns cemented with polylysine modified resin cements (Comparative in vitro study)
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ABSTRACT Background: resin cement type and intraoral temperature fluctuations may affect the fracture performance of successful zirconia restorations. To fill this gap, the purpose of this study is to evaluate and compare the influence of thermocycling on fracture resistance and mode of failure of monolithic zirconia crowns luted with Rely X™ U200 and BreezeTMself-adhesive resin cements as well as imply the effect of adding 2 % of polylysine (PLS) to these cements. Materials: 64 maxillary premolars were milled out of zirconia blocks using CAD/CAM milling system. They were divided into four groups (n = 16) according to the cement type. Four different resin cements were used (RelyXTMU200, Breeze™, RelyX™ U200 with 2 % PLS

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