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.
With the study of synthesizing new organic compounds and exploring biological potency. Aryldiazenyl derivatives (2-5) were carried out by coupling of diazonium salt of 4-aminoacetophenone (1) and miscellaneous active methylene compounds such as: acetylacetone, ethyl cyanoacetate, dimedone or methyl acetoacetate. Moreover substituted 1,2,3-triazole (7-9) were synthesized by the cyclization of 1-(4-azidophenyl) ethanone (6); (which was obtained by coupling of diazonium salt (1) with sodium azid); with acetylacetone, methyl acetoacetate or methyl cyanoacetate, respectively. The structures of the prepared compounds were promoted by IR, H1NMR and UV/Visible spectra. Further, they were examined in vetro for antibacterial activity against five str
... Show MoreCinema artist work has not been achieved without location indications ; places are of cultured indications and its effect on behaviors and trends. Location is an important element as to convey meanings via its interaction with the personality about which it has been written may studies. Despite location occupies huge spaces within social and philosophical Drama branches , but it has a strong connection with the art world since it reflects reality of global theories in different fields. Audio and visual speech in Cinema have connected with the environmental effectiveness resulted from location which the sensual understanding interacts with in a way that suits Movie. Location consists of mixing elements of Movie and it in return interacts
... Show MoreBackground: Chronic obstructive pulmonary disease (COPD) is a progressive airflow limitation that is preventable but not curable. It is associated with persistent symptoms that cause a considerable burden on individual productivity at work, and daily activities, and reduced quality of life, also burdening the healthcare system and society. Objectives: The study aims to measure the burden of COPD on patients in terms of daily activities and work productivity. It also seeks to investigate some inflammatory biomarkers' levels and their correlation with selected outcomes. Patients and Methods: A cross-sectional study on 120 stable COPD patients who were diagnosed and treated according to the GOLD guidelines at Kirkuk General Hospital's
... Show MoreABSTRACT : This research involves the synthesis of five to seven heterocyclic compounds starting with Schiff’s bases which derived from oxime as a starting material. 1.3-oxazepine derivatives were prepared from adding different anhydrides to the Schiff bases, tetrazole and thiazolidinone derivatives synthesized from add sodium azide and thioglycolic acid to the same Schiff’s bases as a five members ring. Pyrimidine derivatives were prepared after the reaction of the azomethine group with acetyl chloride and then urea and thiourea to synthesis on derivatives contain the six members ring. Another step included identified and confirmed these compounds by FT- IR, 1HNMR, TLC and 13CNMR finally, step included the assay of biological activity
... Show MoreTo determine the relationship between Helicobacter pylori infection and Multiple Sclerosis (MS) disorder, 20 patients with MS aged (25-60) years have been investigated from the period of 2016/12/1 to 2017/3/1 and compared to 15 apparently healthy individuals. All study groups were carried out to measure anti H.pylori IgA and H.pylori IgG antibodies by enzyme linked immunosorbent assay (ELISA) technique. There was a significant elevation (p<0.05) in the concentration of anti H.pylori IgG and IgA antibodies (Abs) compared to control group, and there was no significant difference (p>0.05) in the concentration of IgA and IgG (Abs) of H.pylori according to gender, and there was no significant difference (p>0.05) in the concentration of IgA and I
... Show MoreWe have investigated twenty five patients with type-2 diabetes mellitus aged (35-60) years and fifteen healthy persons as control group to detect Anti-Helicobacter pylori IgG antibody. All studied groups were carried out to measure fasting blood sugar, anti- Glutamic acid decarboxylase (GAD), anti-? islets cells antibody by IFAT, Anti-H. pylori IgG antibody by ELISA technique. There was significant elevation in the concentration of fasting blood sugar than in control group (P < 0.05), the patients had negative results for anti-GAD antibody and anti- ? islets cells antibody, there were significant differences (P < 0.05) of anti-H. pylori IgG antibody in 28 % of patients had type-2 diabetes than control group. This lead to suggestion that typ
... Show MoreAim: The present study aims to improve the poor water solubility of zaltoprofen which is a non-steroidal anti-inflammatory drug (NSAIDs) with a potent analgesic effect using solid dispersion then formulate it as a hollow type suppository to be more convenient for geriatric patients. Materials and Method: Zaltoprofen solid dispersions were prepared by solvent evaporation technique in different zaltoprofen: Soluplus® ratios. Results: Among the formulations tested, zaltoprofen solid dispersion preparation using 1:5 (zaltoprofen: Soluplus®) ratio showed the highest solubility and selected for further investigation. Solid dispersion characterization was evaluated by differential scanning calorimetry (DSC), X-ray diffraction study (XRD) and Fou
... Show MoreA linear engine generator with a compact double-acting free piston mechanism allows for full integration of the combustion engine and generator, which provides an alternative chemical-to-electrical energy converter with a higher volumetric power density for the electrification of automobiles, trains, and ships. This paper aims to analyse the performance of the integrated engine with alternative permanent magnet linear tubular electrical machine topologies using a coupled dynamic model in Siemens Simcenter software. Two types of alternative generator configurations are compared, namely long translator-short stator and short translator-long stator linear machines. The dynamic models of the linear engine and linear generator, validated
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