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.
A tetradentate (N2O2) Schiff base (H2Ldfm) was successfully synthesized via condensation of curcumin / diferuloylmethane (dfm) and L-leucine amino acid (HL). There were three different methods that used for synthesizing H2Ldfm; (refluxing, grading, and fusion). Ten different metal complexes were also successfully synthesized by combination of the Schiff base (H2Ldfm) and 1,10-phenanthroline (phen) ligand to form a hexadentate (N4O2) mixed ligands (Ldfm , phen) with ten different metal salts (M) where{ M= Al(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Ag(I), Cd(II), Hg(II), and Pb(II)}. The molar ratio of reactants was (1:1:1) (M: H2Ldfm : phen). The new Schiff base and its new complexes were characterized by different physicochemical tec
... Show More2-amino-4-(4-chloro phenyl)-1,3-thiazole (1) was synthesized by refluxing thiourea with para-chloro phenacyl bromide in absolute methanol. The condensation of amine compound (1) with phenylisothiocyanate in the presence of pyridine will produce 1-(4-(4-chlorophenyl)thiazol-2-yl)-3-phenylthiourea(2), which is upon treatment with 2,4 dinitrophenyl hydrazine by conventional method, afforded 1- ( 4 - ( 4 – chlorophenyl ) thiazol – 2 – yl ) – 3 - phenylhydrazonamide,N' - ( 2 , 4 -dinitrophenyl) ,(3).The characterization of the titled compounds were performed utilizing FTIR spectroscopy, 1HNMR and CHNS elemental analysis, and by me
... Show MoreIncreasing material prices coupled with the emission of hazardous gases through the production and construction of Hot Mix Asphalt (HMA) has driven a strong movement toward the adoption of sustainable construction technology. Warm Mix Asphalt (WMA) is considered relatively a new technology, which enables the production and compaction of asphalt concrete mixtures at temperatures 15-40 °C lower than that of traditional hot mix asphalt. The Resilient modulus (Mr) which can be defined as the ratio of axial pulsating stress to the corresponding recoverable strain, is used to evaluate the relative quality of materials as well as to generate input for pavement design or pavement evaluation and analysis. Based on the aforementioned preface, it is
... Show MoreNotwithstanding the importance of international cooperation as the other facet of international interactions, a strategy of conflict resolution, a maintainer of international peace and security, its provision in the United Nations conventions, as an objective of the United Nations after the international peace and security, however, the recognition of international cooperation has not been underlined by global, intellectual think tanks. While realism emphasized on the state's role in achieving international cooperation to ensure mutual and multilateral interests, liberalism focused on the role of international organizations in building such cooperation. Additionally, constructivist approaches developed other sub-variables to contribute to t
... Show MoreBackground: Ulcerative colitis (UC) is an inflammatory bowel disease restricted to the large intestine, characterized by superficial ulceration. It is a progressive and chronic disease requiring long-term treatment. Although its etiology remains unknown, it is suggested that environmental factors influence genetically susceptible individuals, leading to the onset of the disease. (C-X-C) ligand 9 is a chemokine that belongs to the CXC chemokine family, it plays a role in the differentiation of immune cells such as cytotoxic lymphocytes, natural killer T cells, and macrophages. Its interaction with its corresponding receptor CXCR3 which is expressed by a variety of cells such as effector T cells, CD8+ cytotoxic T cells, and macrophage
... Show MoreCleft / palate is one of the common congenital deformities in craniofacial region, associated with different types of dental anomalies like (Tooth agenesis, impaction, and supernumerary teeth) with marked changes in palatal dimensions. This study aimed to determine the prevalence of teeth agenesis and dental anomalies in cleft lip/palate patients using CBCT, and to compare the palatal dimension of cleft group with control subjects. Twenty-eight cleft cases collected during the period from 2015 to 2022, CBCT images evaluated, the study sample classified into two groups (14 bilateral and 14 unilateral cleft lip/palate) and the non-cleft control group (14 CBCT images). The presence of dental anomalies was assessed in relation to clef
... Show Morewind load coefficient
In this paper, an experimental study was conducted to enhance the thermal performance of a double-pass solar air heater (SAH) using phase change material (PCM) for thermal storage at climatic conditions of Baghdad city - Iraq. The double-pass solar air heater integrated with thermal storage system was manufactured and tested to ensure that the air heating reserved after the absence of the sun. The rectangular cavity filled with paraffin wax was used as a latent heat storage and incorporated into the lower channel of solar air heater. Experiments were carried out to evaluate the charging and discharging characteristics of two similar designed solar air collectors with and without using phase change material at a constant
... Show MoreMost studies and research have tried to shed light on unemployment and employment in general, with less focus on the problems facing working women and the resulting social and economic consequences that threaten their human and professional lives. For women, working is one of the basic necessities for the sustainability of human life, and it constitutes an essential axis for both sexes and through it. It also gives a person the status and social status where the individual finds a ready opportunity to practice his intentions and desires, test his abilities and talents, and achieve his ambitions. The availability of full employment in general and the joining of women to the labor market is an important and fundamental factor in the sustai
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