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.
Research summary
Islam protects the environment and civilians in peace and war, and in international humanitarian law protection of the environment and civilians in international conflicts only. As for wars and internal conflicts, it is not within the jurisdiction of international humanitarian law. In Islamic law, the principles of protecting the environment and civilians are fixed in all wars and conflicts, whether internal or external, local. or international.
Islam laid down moral principles in war, including:
- Preserving the environment and avoiding corruption in the land by burning trees and killing animals unnecessarily.
- Not to be exposed to non-combatants, including women, boys, the elderly, the disa
... Show MoreThis study was carried out to measure the percentage of heavy metals pollution in the water of the Diyala river and to measure the percentage of contamination of these elements in the leafy vegetables grown on both sides of the Diyala river, which are irrigated by the contaminated river water (celery, radish, lepidium, green onions, beta vulgaris subsp, and malva). Laboratory analysis was achieved to measure the ratio of heavy element contamination (Pb, Fe, Ni, Cd, Zn and Cr) using flame atomic absorption spectrophotometer during the summer months of July and August for the year 2017. The study showed that the elements of zinc, chromium, nickel and cadmium were high concentrations and exceeded. The maximum concentration of these
... Show MoreA total of 70 pregnant women with toxoplasmosis were studied to evaluate of some immunological aspects. The women were distributed into three groups: 37 women were IgG positive, 18 women were IgM positive and 15 women were IgG and IgM positive as well as 25 healthy women were considered as control group. Serum samples were collected and ELISA method was employed to assess levels of interleukins 4, 6, 10, Interferon gamma-induced protein 10 (IP-10), Granulocyte-macrophage colony-stimulating factor (GM-CSF) and Vascular endothelial growth factor (VEGF). As compared with control the levels of cytokines were significantly increased in serum of three pregnant women groups with toxoplasmosis and the highest increase was observed in the IgM positi
... Show MoreA simple, rapid, accurate and sensitive spectrophotometric method has been developed for the determing carbamate pesticides in both pure and water samples. The method is appropriate for the determination of carbofuran in the presence of other ingredients that are usually available in dosage forms. The effect of organic solvents on the spectrophotometric properties of the azo dye and the structure of the resulting product have also been worked out and it is found to be 1:1 benzidine :carbofuran. The method can be successfully applied to determination of carbofuran in water samples. The method is based on diazotization of Benzidine (4, 4 – diamino biphenyl) with sodium nitrite and hydrochloric acid followed by coupling with carbofuran
... Show MoreEsculin (ESCN) is used in the pharmaceutical industry with intravenous effect, stimulant and anti-inflammatory capillaries, like vitamin P. It is a significant component of many anti-inflammatory remedies such as esqusan, esflazid and anavenol [14]. It is also found in numerous other remedies available in the market such as proctosone, anustat, and ariproct.
To determine experimental conditions, to elucidate retention behavior of esculin in HILIC mode. Moreover, to suggest new ways to separate and determinate esculin in ointments.
Two hydrophilic c
Background: Hybrid diabetes (or double diabetes, DD) occur when the patient which exhibits characteristics that combine type 1 diabetes (T1DM) and type 2 diabetes (T2DM). Formerly epidemiological studies found that quarter of people with T1D also had the metabolic syndrome. Subfatin, Also called cometin, it is a small (~27kDa) cytokine secreted by protein encoded by a gene called METRNL (simeler of meteorin). is much expressed in skin in the mucosal tissues and activated macrophages. Subfatin has also been described as a hormone that effected in some diseases such as metabolic diseases (including dyslipidemia), type 2 diabetes and obesity. Objectives: The current study objective is evaluating the subfatin in the blood serum of double diabet
... Show MoreThe most common cause of acquired thyroid dysfunction is autoimmune thyroid disease (AITD), which most commonly manifests as Hashimoto's thyroiditis (HT) or Graves' disease (GD). The importance of vitamin D (vit D) as an immune modulator has recently been emphasized in several types of disorders. However, its significance in thyroid illnesses is not fully understood. The purpose of this study is to investigate how vitamin D affects the pathophysiology of hyperthyroidism and hypothyroidism in Iraqi women. One hundred Iraqi women with age ranged from 18 to 60 years participate in this research, 50 of them were hypothyroidism patients, 30 were hyperthyroidism patients and the other 20 were euthyroidism served as controls. Blood samples
... Show MoreBackground: Colorectal Cancer (CRC) is one of the most serious health problems and Herpes viridae may hasten the progression of colon cancer. Aim: The purpose of conducting this research is to investigate the existence of Herpes Simplex Virus (HSV1) infection in samples of Colorectal Cancer (CRC) compared with normal tissue. Material and Methods: 40 samples of tissues (30 patients ) with CRC, and (10 samples) of normal tissue (without cancer) were obtained, for immunohistochemically analysis of Herpes Simplex Virus (HSV1) expression Results: The results showed no significant data to justify the link between both Herpes Simplex Virus (HSV1) and human colorectal cancer. Despite of presence of Herpes Simplex Virus (HSV1) found in
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