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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 Nov 01 2022
Journal Name
Optik
Design new D-π-A materials for sensitizers for dye-sensitized solar cells: Quantum chemical study
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Within this paper, we developed a new series of organic chromophores based on triphenyleamine (TPA) (AL1, AL-2, AL-11 and AL-22) by engineering the structure of the electron donor (D) unit via replacing a phenyle ring or inserting thiophene as a π-linkage. For the sake of scrutinizing the impact of the TPA donating ability and the spacer upon the photovoltaic, absorptional, energetic, and geometrical characteristic of these sensitizers, density functional theory (DFT) and time-dependent DFT (TD-DFT) have been utilized. According to structural characteristics, incorporating the acceptor, π-bridge and TPA does not result in a perfect coplanar conformation in AL-22. We computed EHOMO, ELUMO and bandgap (Eg) energies by performing frequency a

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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Pakistan Association Of Dermatologists
Zinc as an essential element for normal immune reactions and as a therapeutic agent for autoimmune diseases
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Publication Date
Wed Sep 15 2021
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of contact time between alginate impression material and type III dental stone on the surface properties of stone casts
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Background: Alginate impression material is the irreversible hydrocolloid material that is widely used in dentistry. The contact time between alginate and gypsum cast could have a detrimental effect on the properties of the gypsum cast. The objective of this study is to evaluate the impact of various contact time intervals of Alginate impressions & type III dental stone on surface properties of stone cast. Materials and Methods: Time intervals tested were 1hour, 6 hours and 9 hours. Surface properties of stone cast evaluated were surface detail reproduction, hardness and roughness. Surface detail reproduction was determined using cylindrical brass test block in accordance with ISO 1563. Surface roughness was measured by profilometer

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Publication Date
Wed Jan 01 2020
Journal Name
Asian Journal Of Ournal Of Chemistry
Assessment of an Electrocoagulation Reactor for the Removal of Oil Content and Turbidity from Real Oily Wastewater Using Response Surface Method
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Background: Large amounts of oily wastewater and its derivatives are discharged annually from several industries to the environment. Objective: The present study aims to investigate the ability to remove oil content and turbidity from real oily wastewater discharged from the wet oil's unit (West Qurna 1-Crude Oil Location/ Basra-Iraq) by using an innovated electrocoagulation reactor containing concentric aluminum tubes in a monopolar mode. Methods: The influences of the operational variables (current density (1.77-7.07 mA/cm2) and electrolysis time (10-40 min)) were studied using response surface methodology (RSM) and Minitab-17 statistical program. The agitation speed was taken as 200 rpm. Energy and electrodes consumption had been studi

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Publication Date
Tue May 03 2022
Journal Name
Teikyo Medical Journal
Tooth agenesis and palatal dimensions associated with craniofacial deformity- Cone Beam Computed Tomography based study
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Cleft / palate is one of the common congenital deformities in craniofacial region, associated with different types of dental anomalies like (Tooth agenesis, impaction, and supernumerary teeth) with marked changes in palatal dimensions. This study aimed to determine the prevalence of teeth agenesis and dental anomalies in cleft lip/palate patients using CBCT, and to compare the palatal dimension of cleft group with control subjects. Twenty-eight cleft cases collected during the period from 2015 to 2022, CBCT images evaluated, the study sample classified into two groups (14 bilateral and 14 unilateral cleft lip/palate) and the non-cleft control group (14 CBCT images). The presence of dental anomalies was assessed in relation to clef

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Publication Date
Tue May 01 2012
Journal Name
Journal Of Engineering
Study on wind loads coefficients and flow field characteristics around the parabolic trough with stiffeners
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wind load coefficient

Publication Date
Thu Jan 31 2019
Journal Name
Journal Of Engineering
Experimental Study on Double-Pass Solar Air Heater with and without using Phase Change Material
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In this paper, an experimental study was conducted to enhance the thermal performance of a double-pass solar air heater (SAH) using phase change material (PCM) for thermal storage at climatic conditions of Baghdad city - Iraq. The double-pass solar air heater integrated with thermal storage system was manufactured and tested to ensure that the air heating reserved after the absence of the sun. The rectangular cavity filled with paraffin wax was used as a latent heat storage and incorporated into the lower channel of solar air heater. Experiments were carried out to evaluate the charging and discharging characteristics of two similar designed solar air collectors with and without using phase change material at a constant

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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Co-digestion of Shumblan with Different Wastes as a Source for the Biogas Production
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Shumblan (SH) is one of the most undesirable aquatic plants widespread in the irrigation channels and water bodies. This work focuses on boosting the biogas potential of shumblan by co-digesting it with other types of wastes without employing any chemical or thermal pretreatments as done in previous studies. A maximum biogas recovery of 378 ml/g VS was reached using shumblan with cow manure as inoculum in a ratio of 1:1. The methane content of the biogas was 55%. Based on volatile solid (VS) and C/N ratios, biogas productions of 518, 434, and 580 ml/g VS were obtained when the shumblan was co-digested with food wastes (SH:F), paper wastes (SH:P), and green wastes (SH:G) respectively. No significant changes of methane contents were observ

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Publication Date
Tue Jan 01 2013
Journal Name
International Journal Of Advances In Pharmacy, Biology And Chemistry
Synthesis of NSAID with Sulfonamide Conjugates as Possible Mutual Prodrugs using Amino Acid Spacer
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The purpose of this research work is to synthesize conjugates of NSAIDs (ibuprofen, and naproxen) with sulfadiazine as possible mutual prodrugs to overcome the local gastric irritation of NSAIDs with free carboxyl group by formation of ester linkage that supposed to remain intact in stomach and may hydrolyze in intestine chemically or enzymatically; in addition to that attempting to target the synthesized derivative to the colon by formation of azo bond that undergo reduction only by colonic bacterial azoreductaze enzyme to liberate the parent compound to act locally (treatment of inflammation and infections in colon)

Publication Date
Fri May 20 2022
Journal Name
Al-kindy College Medical Journal
Potential Influence of Parasitic Diseases as Protective Agents from Infection with Pandemic COVID-19
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Parasitic diseases can affect infection with COVID-19 obviously, as protective agents, or by reducing severity of this viral infection. This current review mentions the common symptoms between human parasites and symptoms of COVID-19, and explains the mechanism actions of parasites, which may prevent or reduce severity of this viral infection. Pre-existing parasitic infections provide prohibition against pathogenicity of COVID-19, by altering the balance of gut microbiota that can vary the immune response to this virus infection.  

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