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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
Sun Jun 09 2019
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Preliminary Anti-inflammatory Evaluation of New Etodolac Derivatives
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Three new hydrazone derivatives of Etodolac were synthesized and evaluated for their anti-inflammatory activity by using egg white induced paw edema method. All the synthesized target compounds were characterized by CHN- microanalysis, FT-IR spectroscopy, and 1HNMR analysis. The synthesis of the target (P1-P3) compounds was accomplished following multistep reaction procedures. The synthesized target compounds were found to be active in reducing paw edema thickness and their anti-inflammatory effect was comparable to that of the standard (Etodolac).

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Publication Date
Fri Jun 21 2024
Journal Name
Pharmacia
Synthesis and biological activity evaluation of new isatin-gallate hybrids as antioxidant and anticancer agents (in vitro) and in silico study as anticancer agents and coronavirus inhibitors
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Background: The hybrid compounds hold promise for developing novel pharmaceuticals, potentially exhibiting greater activity, mainly against viruses and cancer diseases, than their components.

Objective: In this study, researchers explored the potential synergistic effects of hybrid molecules by designing and synthesizing a series of isatin-gallate hybrids, denoted as N’-(5-substituted-2-oxoindolin-3-ylidene)-3,4,5-trihydroxybenzohydrazide (3a–d).

Methods: Isatin-gallate hybrids (3a–d) were synthesized by reacting gallic hydrazide with each of the isatin analogs (2a–d). The structures of all produced comp

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Publication Date
Fri Jan 01 2021
Journal Name
Systematic Reviews In Pharmacy
A COMPARATIVE STUDY OF CHEMICAL COMPOUNDS AND ANTI-BACTERIAL EFFICACY OF DIFFERENT ALLIUM CEPA PLANT EXTRACTS
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Publication Date
Fri Dec 30 2011
Journal Name
Al-kindy College Medical Journal
The Role of the Use of Low Molecular Weight Heparin in the Prevention of Deep Venous Thrombosis after Total Knee Arthroplasty
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Background A prospective clinical study was
performed to compare the efficacy of the use of lowmolecular-
weight heparin group (enoxparin group)
with control group in the prevention of deep-vein
thrombosis after total knee arthroplasty.
Aim of the study: to assess the prevalence of DVT
after total knee arthroplasty and evaluate the
importance of the use of low molecular weight
heparin in the prevention of this DVT.
Methods Thirty-three patients undergoing total
knee arthroplasty were randomly divided into two
groups. One group consisted of 12 patients who
received no prophylaxis with an anticoagulant (the
control group), other group consisted of 21 patients
who received the low-molecular-weight h

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Publication Date
Sat Oct 01 2022
Journal Name
Baghdad Science Journal
Using Remote Sensing and Geographic Information Systems to Study the Change Detection in Temperature and Surface Area of Hamrin Lake
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This study was conducted on Lake Hamrin situated in Diyala governorate, focal Iraq, between latitudes 44º 53ʹ 26.16 '- 45º 07 ʹ 28.03ʺ and 34º 04ʹ 24.75ʺ ــ 34º 19ʹ 12.74ʺ . As in this study, the surface area of Hamrin Lake was calculated from satellite images during the period from October 2019 to September 2020, with an average satellite image for each month, furthermore,by utilizing the Normalized Differences Water Index (NDWI), the largest surface area was 264,617 km2 for October and the lowest surface area 140.202 km2 for September. The surface temperature of the lake water was also calculated from satellite images of the Landsat 8 satellite, based on ban

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Publication Date
Mon Jun 30 2025
Journal Name
Mustansiriyah Journal Of Pure And Applied Sciences
Several developed and modern methods for estimating some anti-inflammatory drugs
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     With the increasing use of antibiotics around the world, the study and appreciation of antibiotics has become essential. An antibiotic formulation may include one or added active ingredients depending on the type and method of manufacturing the antibiotic. Antibiotics can only combat diseases of bacterial origin. As for viral diseases such as the common cold and influenza, antibiotics will not be able to combat them. The objective of this review is to digest the literature related to estimation of antibiotics and to show the methods that have been used in the estimation of the antibiotics (amoxicillin, ampicillin, cephalothin, carbenicillin, and cefotaxime) in medicinal preparations and a biological fluid for example blood

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Publication Date
Tue Jan 01 2019
Journal Name
International Journal Of Electrochemical Science
Effect of Electrolysis Parameters on the Specific Surface Area of Nickel Powder: Optimization using Box-Behnken Design
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Publication Date
Sat Feb 01 2025
Journal Name
Pharmaceutical Nanotechnology
Preparation, <i>In-vitro, Ex-vivo</i>, and Pharmacokinetic Study of Lasmiditan as Intranasal Nanoemulsion-based <i>In Situ</i> Gel
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Background:

Lasmiditan (LAS) is a recently developed antimigraine drug and was approved in October, 2019 for the treatment of acute migraines; however, it suffers from low oral bioavailability, which is around 40%.

Objective:

This study aimed to improve the LAS bioavailability via formulation as nanoemulsionbased in situ gel (NEIG) given intranasally and then compare the traditional aqueous-LASsuspension (AQS) with the two successful intranasal prepared formulations (NEIG 2 and NEIG 5) in order to determine its relative bioavailability (F-relative) via using rabbits.

Method:
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Publication Date
Sat Mar 04 2023
Journal Name
Baghdad Science Journal
Generalised Henstock - Kurzweil Integral with Multiple Point
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This paper deals with a new Henstock-Kurzweil integral in Banach Space with Bilinear triple n-tuple and integrator function Ψ which depends on multiple points in partition. Finally, exhibit standard results of Generalized Henstock - Kurzweil integral in the theory of integration.

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Publication Date
Wed Dec 30 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Preliminary Anti-inflammatory Evaluation of New Fenoprofen Hydrazone Derivatives
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New hydrazone derivatives of Fenoprofen were synthesized and evaluated for their anti-inflammatory activity by means of egg white induced paw edema method. All the synthesized target compounds were characterized by FT-IR spectroscopy, 1HNMR analysis and by measure of their physical properties. The synthesis of the target compounds(H1-H4) was accomplished by multistep reaction procedures. The synthesized target compounds were show activity in reducing paw edema thickness and their anti-inflammatory effect was comparable to that of the standard (Fenoprofen) except for compound H3 which show anti-inflammatory activity higher than Fenoprofen.

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