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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 Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Numerical modeling of single closed and open-ended pipe pile embedded in dry soil layers under coupled static and dynamic loadings
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Abstract<p>For the design of a deep foundation, piles are presumed to transfer the axial and lateral loads into the ground. However, the effects of the combined loads are generally ignored in engineering practice since there are uncertainties to the precise definition of soil–pile interactions. Hence, for technical discussions of the soil–pile interactions due to dynamic loads, a three-dimensional finite element model was developed to evaluate the soil pile performance based on the 1 g shaking table test. The static loads consisted of 50% of the allowable vertical pile capacity and 50% of the allowable lateral pile capacity. The dynamic loads were taken from the recorded data of the Kobe e</p> ... Show More
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Publication Date
Tue Oct 01 2024
Journal Name
The Saudi Dental Journal
Different pulp capping agents and their effect on pulp inflammatory response: A narrative review
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Publication Date
Fri Sep 15 2017
Journal Name
Journal Of Baghdad College Of Dentistry
The Effect of Artificial Saliva on The Surface Roughness of Different Esthetic Archwires (An in Vitro Study)
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Background:The demand for esthetic orthodontic appliances is increasing so that the esthetic orthodontic archwires were introduced. This in vitro study was designed to evaluate the surface roughness offiber-reinforced polymer composite (FRPC) archwires compared to coated nickel-titanium (NiTi) archwires immersed in artificial saliva. Materials and Methods:Three types of esthetic orthodontic archwires were used: FRPC (Dentaurum), Teflon coated NiTi (Dentaurum) and epoxy coated NiTi (Orthotechnology). They were round (0.018 inch) in cross section and cut into pieces of 15 mm in length.Forty pieces from each type were divided into four groups; one group was left at a dry condition and the other three groups were immersed in artificial saliva (

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Publication Date
Mon Apr 04 2022
Journal Name
Journal Of Research In Medical And Dental Science
Efficacy of Several Forms of Storage Medium on Avulsed Teeth's Enamel Surface Roughness (An in Vitro Study)
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Efficacy of Several Forms of Storage Medium on Avulsed Teeth's Enamel Surface Roughness (An in Vitro Study), Rawaa Sadiq Obeid1*, Muna Saleem Khalaf2

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Publication Date
Wed Dec 18 2019
Journal Name
Baghdad Science Journal
A Modified Approach by Using Prediction to Build a Best Threshold in ARX Model with Practical Application
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The proposal of nonlinear models is one of the most important methods in time series analysis, which has a wide potential for predicting various phenomena, including physical, engineering and economic, by studying the characteristics of random disturbances in order to arrive at accurate predictions.

In this, the autoregressive model with exogenous variable was built using a threshold as the first method, using two proposed approaches that were used to determine the best cutting point of [the predictability forward (forecasting) and the predictability in the time series (prediction), through the threshold point indicator]. B-J seasonal models are used as a second method based on the principle of the two proposed approaches in dete

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Publication Date
Sun Sep 04 2011
Journal Name
Baghdad Science Journal
The Prediction of the Electromagnetic Properties and the ?(E2/M1) of 110-116Cd-Isotopes in IBM Model
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The Nuclear structure of 110-116Cd isotopes was studied theoretically in the framework of the interacting boson model of IBM-l and IBM-2. The properties of the lowest mixed symmetry states such as the 1+, 2+ and 3+ levels produced by the IBM-2 model in the vibrational-limit U(5) of Cd - isotopes are studied in details. This analysis shows that the character of mixed symmetry of 2+ is shared between and states in 110-114Cd – isotopes, the large shar goes to s, while in isotope, the state is declared as a mixed symmetry state without sharing. This identification is confirmed by the percentage of F-spin contribution. The electromagnetic properties of E2 and Ml operators were investigated and the results were analyzed. Various

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Anti-fungal Activity of Punica Granatum I.peels Powder and Extracts from Pathogenic Samples
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Thirty five samples were collected from patients (1-30) years old, suffered from, infected skin , rushes, boils , oral thrush, anal & vaginal itches.  Candida albicans 57.3% (20 isolates) and Candida tropicalis 22.5% (8 isolates) Aspergillus  fumegatus 11.5% (4 isolates)   Aspergillus nigar 8.7%(3 isolates) , were isolated & identified from these samples.  Alcoholic & water hot extracts of the punica granatum (Pomegranate) peels as well as the dried powder were prepared.  The anti-fungal activity of the extracts was evaluated by means of the agar-well diffusion assay. The extract exhibited potent activity against yeast. The Minimum inhibitory concentra

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Publication Date
Tue Oct 29 2024
Journal Name
Current Drug Therapy
Current Nanotechnological Strategies for Delivery of Anti-Retroviral Drugs: Overview and Future Prospects
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Abstract:

Globally, over forty million people are living with Human Immunodeficiency Viral (HIV) infections. Highly Active Antiretroviral Therapy (HAART) consists of two or three Antiretroviral (ARV) drugs and has been used for more than a decade to prolong the life of AIDS-diagnosed patients. The persistent use of HAART is essential for effectively suppressing HIV replication. Frequent use of multiple medications at relatively high dosages is a major reason for patient noncompliance and an obstacle to achieving efficient pharmacological treatment. Despite strict compliance with the HAART regimen, the eradication of HIV from the host remains unattainable. Anatomical and Intracellular viral reservo

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Publication Date
Wed May 01 2024
Journal Name
Journal Of Drug Delivery Science And Technology
Antibacterial and wound healing performance of a novel electrospun nanofibers based on polymethyl-methacrylate/gelatin impregnated with different content of propolis
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Publication Date
Tue Apr 06 2021
Journal Name
Journal Of Polymers And The Environment
Novel Sorbent of Sand Coated with Humic Acid-Iron Oxide Nanoparticles for Elimination of Copper and Cadmium Ions from Contaminated Water
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Nanoparticles of humic acid and iron oxide were impregnated on the inert sand to produce sorbent for treating groundwater contained of cadmium and copper ions by technology of permeable reactive barrier (PRB). Sewage sludge was the source of the humic acid to prepare the coated sand by humic acid—iron oxide (CSHAIO) sorbent; so, this work is consistent with sustainable development. For 10 mg/L metal concentration, batch tests at speed of 200 rpm signified that the removal efficiencies are greater than 90% at sorbent dosage 0.25 g/ 50 mL, pH 6 and contact time 1 h. The kinetic data was well described by the Pseudo first-order model indicating that physicosorption is the predominant mechanism. The maximum adsorption capacities (qmax) were c

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