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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 Mar 02 2014
Journal Name
Baghdad Science Journal
An Ecological and Identification Study for Algae in Groundwater of Selected Area in Tikrit city and It’s Surrounding Area
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The present study is carried out to identify the algae in the groundwater of the three areas of Tikrit city, including (the center of Tikrit , the region of AL-Jazira , Awainat village) by nine wells, a depths ranged between 9 meter at well 8 and 110 meter at wells 3 and 5 . And examined the environmental characteristics of physical, chemical and biological factors during the study period from September 2009 to June 2010. It is obtained that wells in the study area is lower alkalinity, average it ranged (6.448-7.418). It was noted that the values of the dissolved oxygen are few and almost non-existent in some cases it ranged between (6.5-6.3)mg/l , analysis of biological oxygen demand refers to wells water (clean- very clean) average

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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)
Dose-dependent Anti-inflammatory Effect of Silymarin in Experimental Animal Model of Acute Inflammation
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Silymarin, a flavolignans from seeds of ‘milk thistle’ “Silybum marianum” has been widely used from ancient times because of its excellent hepatoprotective action. It has been used clinically to treat liver disorders including acute and chronic viral hepatitis, toxin/drug-induced hepatitis and cirrhosis and alcoholic liver disease. The efficacy and dose-response effect of silymarin (125, 250 and 500 mg/kg) were assessed using egg albumin-induced paw edema in rats as a model of acute inflammation. In this model, 56 rats were used and allocated into 7 subgroups each containing 8 rats. All treatments were given intraperitonealy 30 minutes before induction of inflammation by egg albumin and then the increase

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Publication Date
Sat Dec 21 2019
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Preliminary Anticancer Study of Novel 5-fluorouracil Conjugate with Pyrrolidine Dithiocarbamate as a Mutual Anticancer Prodrug
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 5-Fluorouracil is one of the commonly used chemotherapy drugs in anticancer therapy; unfortunately treatment with 5-FU by solely has many drawbacks  low lipophilicity, low permeability, low molecular weight, and its relatively poor plasma protein binding; also a brief half-life therefore frequent administration is required to maintain the optimal therapeutic plasma level which in addition to its poor selectivity, drug resistance and limited penetration to cancer cells; leads to increased incidence of side-effects to healthy cells/tissues and low response rates. In order to minimize these drawbacks; 5-FU was chemically  conjugated with pyrrolidine dithiocarbamate (PDTC) in a mutual prodrug moiety (S-(9H-purin-6-yl) 3-(

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Publication Date
Fri Feb 01 2019
Journal Name
Indian Journal Of Natural Sciences
Surface Photometry and Morphology Properties of Spiral Galaxies: NGC4725, NGC4639 as Case Study
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In this study, two active galaxies (NGC4725, NGC4639) have been chosen to study their morphological and photometric properties, by using the IRAF ISOPHOTE ELLIPS task with griz-filters. Observations are obtained from the Sloan Digital Sky Survey (SDSS) which reaches now to the DATA Release (DR14). The data reduction of all images (bias and flat field) has been done by SDSS Pipeline. The surface photometric investigation was performed like the magnitude. Together with isophotal contour maps, surface brightness profiles and a bulge/disk decomposition of the images of the galaxies, although the disk position angle, ellipticity, and inclination of the galaxies have been done. Also, the color of galaxies was studied, where chromatic distribution

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Publication Date
Mon Feb 19 2018
Journal Name
Al-academy
Dynamic Knowledge Athenaeum for Parametricism in Interior Design
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Over the last few years, the interior designer has been given the ability to access many innovative tools for new forms of unprecedented diversity and efficiency. Some design experts have described the new parametric procedures they are introducing to create new interior projects as a radical transformation that carries all the elements of a qualitative shift in interior design. The best of these parametric procedures is the technical capabilities offered by us to create new forms that are different from what has been discussed in everything that has been produced by designers and architects since modernity and even before it to the present time, which returns our design products through a series of computer programs that perform the pro

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Publication Date
Wed Jun 26 2019
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Acute Anti-inflammatory Evaluation of New Mefenamic Acid Derivatives Having 4-Thiazolidinone Nucleus
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Mefenamic acid (MA) is one of the non-steroidal anti-inflammatory drugs, it is widely used probably due to having both anti-inflammatory and analgesic activity, the main side effects of mefenamic acid include gastrointestinal tract (GIT) disturbance mainly diarrhea, peptic ulceration, and gastric bleeding. The analgesic effects of NSAIDs are probably linked to COX-2 inhibition, while COX-1 inhibition is the major cause of this classic adverse effects. Introduction of thiazolidinone may lead to the increase in the bulkiness leads to the preferential inhibition of COX-2 rather than COX-1 enzyme. The study aimed to synthesize derivatives of mefenamic acid with more potency and to decrease the drug's potential side effects, new series of 4-t

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Publication Date
Wed Mar 18 2009
Journal Name
Molecular Crystals And Liquid Crystals
Synthesis and Mesomorphic Behavior of Some Novel Compounds Containing 1,3,4-Thiadiazole and 1,2,4-Triazole Rings
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Publication Date
Sun Feb 20 2005
Journal Name
Baghdad Science Journal
Modification and Study Biological Activity of Chitosan with Compounds Containing Azo Group
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In the present research synthesis and study of biological activity a series of new polymers modified of chitosan with compounds containing azo group. Beginning diazonium salt produced from 3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine reacted with concentrated HCl acid and sodium nitrite. The coupling reaction between diazonium salt with substituted aromatic aldehyde to produce Azo derivatives )1-6(. Azo Schiff bases Chitosan )7-12( were synthesized by condensation of Chitosan with Azo derivatives )1-6( in ethanol with some drops of glacial acetic acid. The structural modifications of Chitosan ring (linked to a bioactive azo moiety) were expected to give new derivatives )7-12( with a diverse range of biological functions. These compounds' st

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Publication Date
Mon Aug 19 2024
Journal Name
Baghdad Science Journal
Modification and Study Biological Activity of Chitosan with Compounds Containing Azo Group
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 في البحث الحالي تم تحضير ودراسة النشاط الحيوي لسلسلة من البوليمرات الجديدة المحورة  من الكيتوسان مع مركبات تحتوي على مجموعة الآزو. في البداية تم تحضير ملح الديازونيوم من  تفاعل  3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine مع حامض الهيدروكلوريك المركز ونتريت الصوديوم .ثم تفاعل  الازدواج بين ملح  الديازونيوم مع الديهايدات اروماتية معوضة  لإنتاج مشتقات الازو (1-6). ازو شف بيس كيتوسان((12-7 والتي حضرت من تفاعل الكيتوسان مع مشتقات

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Publication Date
Wed Jul 05 2023
Journal Name
Pharmacia
Evaluation the anti-inflammatory effect of Omega 369 against acetaminophen-induced hepatotoxicity in mice
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Background: Acetaminophen (N-acetyl-para-aminophenol, or APAP) poisoning, whether intentional or accidental, is a major general health problem, with its toxicity prevalence significantly increasing in many countries. Currently, acetaminophen is considered one of the main causes of acute liver failure globally.

Aim: The aim of this study was to evaluate the possible hepatoprotective effect of Omega-3,6,9 against acetaminophen-induced hepatotoxicity in albino male mice.

Methods: Thirty-five albino male mice were randomly divided into five groups: Group 1 (the negative control) received liquid paraffin orally at a dose of 10 ml/kg for t

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