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.
ABSTRACT
The researcher seeks to shed light on the relationship analysis and the impact between organizational values in all its dimensions (Administration Management, Mission, relationship management, environmental management) and strategic performance (financial perspective, customer perspective, the perspective of internal processes, learning and development) in the presidency of Two Universities of Baghdad & Al-Nahrain, it has been formulating three hypotheses for this purpose.
The main research problem has been the following question: Is there a relationship and the impact of bet
... Show MoreIt is the grace of God and his grace that he accepts repentance for his slaves, forgives their bad deeds in return for their misfortune, or offers them a good deed, but pardons many of them for free. Therefore, it is not long for God Almighty to forgive His mercy for many of His slaves and bring them to Paradise with no punishment or punishment, even if they have committed some sins, because of the multitude of their favorable navigational disadvantages, or even without gratitude thanks to him and him. With all this, some have overlooked the old and new on these things and amazed at the hadeeth ((God may have seen the people of the full moon and said do what you want, I have forgiven you)). Therefore, the scholars tried to answer some of
... Show MoreThe aim of the research is to identify the impact of the dimensions of the European Excellence Model in evaluating the performance of the bank of the research sample, as well as to interpret which dimensions are more important to the banks of the research sample. Based on the dimensions of this model, the United Bank for Investment and Finance has chosen a research community, and has met with officials of the United Bank for Investment and Finance at various administrative levels to measure the practices of excellence management in the European model, and the analytical approach has been the case study and the construction of the checklist as a tool to collect information. The research has reached the most important results There is a discr
... Show MoreThe historical center's landscape suffers from neglect, despite their importance and broad capabilities in enhancing the cultural value of the historical center, as landscape includes many heterogeneous human and non-human components, material and immaterial, natural and manufactured, also different historical layers, ancient, modern and contemporary. Due to the difference in these components and layers, it has become difficult for the designer to deal with it. Therefore, the research was directed by following a methodology of actor-network theory as it deals with such a complex system and concerned with an advanced method to connect the various components of considering landscape as a ground that can include various elements and deal wi
... Show MoreObjective: To identify feeding problems of children with congenital heart disease.
Methodology: Non probability (purposive) sample of (65) were selected of 225 children who visit Al Nasiriya
heart center during the period of conducting the pilot study, previously diagnosed with congenital heart
disease.
Results: The study results indicated that children with congenital heart disease have feeding difficulties, low
birth weight , repeated diarrhea , more than half of the sample taking medication for heart disease which cause
repeated vomiting, difficulty taking liquids and refusal of feeding or eating.(64.6%) of study sample suffered
from wasting. (78.5%) suffered from stunting. Almost half of the study sample suffered
Aim This study is an overview of NPEV investigated during AFP surveillance programs for the period 2010–2017 in Iraq. Methods Stool samples from 4296 AFP cases and 2933 healthy contacts among children less than 15 years of age were processed for virus isolation as a part of AFP surveillance for the Global Polio Eradication Program in Iraq at National Polio Laboratory. NPEV detection was performed by virus isolation on cell culture according to WHO recommendations. Results The NPEV isolation rate was 14% of total AFP cases and 14.5% of healthy contacts. The infection rate was higher in males than females with a male/female ratio of 1.5: 1. The highest NPEV infection rate was observed among the children aged 1-2 years and decrease significa
... Show More: zonal are included in phraseological units, form metaphorical names for a person, give him various emotional and evaluative characteristics. This article examines the topic of zoomorphic metaphors that characterize a person in the Russian and Arabic languages in the aspect of their comparative analysis, since the comparative analysis of the metaphorical meanings of animalisms is an important method for studying cultural linguistics, since zoomorphic metaphors are a reflection of culture in a language.
The aim of this research is to identify the level of health services provided in the health centers operating in the family medicine system in Baghdad, and to determine the extent to which these health centers are applied to the internationally recognized standards , "Defining the quality of service gap between health care centers operating in the family medicine system and the standards adopted by the corresponding international centers (Al-Shabab Model Family Medicine Center, Al-Jahad Family Health Center, Al-Adhamiya Family Health Center, Al-Zawiya Family Health Center), and in view of what our health institutions are facing. The family of primary health care centers has difficulties, obstacles and challenges such as the diffi
... Show MoreAbortion is a condition that occurs due to one of the pathological injuries, often one of the members of the TORCH is the real cause. The current study aimed to investigate the impact of toxoplasmosis, HSV-2 infections with abortion, and also, the identification of immunogenetics marker (interleukin-10) that may be associated with abortion. Anti-Toxoplasma IgG, IgM, Herpes simplex virus-2 IgM, human soluble leukocyte antigen class I–G and interleukin10 were estimated by ELISA technique, while the expression of IL-10 gene was investigated by using the real-time PCR. The results showed that among aborted women the rate of anti-Toxoplasma and HSV-2 IgM antibodies occurred within the age groups (21–30) years and (31–40) years 32(100.0%) a
... Show MoreThis experiment was carried out in the College of Agricultural Engineering Sciences, Univ. of Baghdad, during autumn 2021 growing season to investigate possibility study of increase lettuce antioxidant and biological yield, growing and producing lettuce hydroponically under film technique (NFT) using a globally approved standard solution (Cooper solution), Nested design with three replications adopted in the experiment, each of them included in main plot the first factor, which is LED light (B and R), Then levels of second factor were randomly distributed within each replicate, which included spraying with organic nutrients which was Cymbopogon citratus and Hibiscus sabdariffa at two