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.
In this work the design and construction of optical pumping system was presented. The parameters of the pumping source to obtain discharge current density sufficient to shift the flash lamp spectrum towards uv portion of spectrum were measured.The current density was supplied to the flash lamp must be greater than 4000Amp./cm2 to obtain the spectral range wavelength lies between 0.2 and 0.35?m. The current density was obtained by a capacitor 50?F, at 7KV discharge voltage. The applied electrical energy to the flash lamp was more than 1200 J, and the current density was around 5000 Amp./cm2.The electrical parameters of the flash lamp were calculated. The impedance parameters(K0) from the voltage and the peak current pulse was measured in ran
... Show MoreIn this work the design and construction of a flash photolysis pulsed HCl laser was presented. The parameters of the pumping source and discharge current density was obtained, which sufficient to shift the flash lamp spectrum towards uv portion of spectrum. The maximum pulse laser energy parameters was measured. Total pressure and ratio of active gases to optimized the output pulse energy were measured , where at 125 mbar of total pressure and 1:7:14 Cl2:H2: He ratio, the laser energy was measured to be 200 mJ at pumping four flash lamps energy in the order of 6400J .The resonator consists of copper a near hemispherical mirror with the radius of curvature 3m coated by gold and reflectivity 98%,the output coupler sapphire mirror of
... Show MoreBackground: Type 2 diabetes mellitus (T2DM) characterized by insulin resistance (IR) and progressive decline in functional beta (β) cell mass partially due to increased β cell apoptosis rate. Pancreatic stone protein /regenerating protein (PSP/reg) is produced mainly by the pancreas and elevated drastically during pancreatic disorder. Beta cells are experiencing apoptosis that stimulate the expression of PSP/reg gene in surviving neighboring cells, and that PSP/reg protein is subsequently secreted from these cells which could play a role in their regeneration.
Objectives: To analyze serum levels of PSP/reg protein in T2DM patients and evaluate its correlation with the microvasc
... Show Morecharge transfer complex formed by interaction between the p- aminodiphenylamine (PADPA) as electron donor with iodine as electron acceptor in ethanol at 250C as evidenced by color change and absorption. The spectrum obtained from complex PADPA – Iodine shows absorptions bands at 586 nm. All the variables which affected on the stability of complex were studies such as temperature, pH, time and concentration of acceptor. The linearity of the method was observed within a concentration rang (10–165) mg.L-1 and with a correlation coefficient (0.9996), while the molar absorbitivity and sandell sensitivity were (4643.32) L.mol-1.cm-1 and (0.0943) μg.cm-2, respectively. The adsorption of complex PADPA–I2 was studied using adsorbent surfaces
... Show MoreEuropean Chemical Bulletin (ISSN 2063-5346) is a peer-reviewed journal that publishes original research papers, short communications, and review articles in all areas of chemistry. European Chemical Bulletin has eight sections, namely
This study was included the isolation of four strains from two species of lactic acid bacteria which as Lactococcus lactis subsp. diacetylactis; Lactococcus lactis subsp. lactis; Leuconostoc mesenteroides subsp. mesenteroides and Leuconostoc mesenteroides subsp. cremoris, were isolated from locally fermented diary products. The isolated were identified by using morphological, cultural and biochemical tests. Their abilities to producing flavor compounds as each Diacetyl and Acetoin after cultured on MRS broth media and incubation at 30 °c for 24 hours. The results indicated that’s all strains were produced the acetoin significantly (P<0.05) more than diacetyl compound. The production of Lactococcus lactis subsp. diacetylactis from Diacety
... Show MoreBackground: Cardiomyopathy (CM) is a cardiac muscle disorder that can lead to heart failure (HF). It has several phenotypes, including dilated, hypertrophic, and restricted. Pro-inflammatory cytokines play a crucial part in the development and advancement of CM. Objective: This study aimed to measure the concentration of certain cytokines [Interleukin- 1β (IL-1β), Interleukin-6 (IL-6), and Tumor Necrosis Factor (TNF-α)] in the serum of Iraqi patients with CM. Materials and Methods: Sixty CM patients and 30 healthy individuals with age ranged from 40 to 70 years old were enrolled in this study through their presence at Iraqi Center for Heart Diseases, Ghazy Al-Hariri Hospital for Surgical Specialties in the Medical City in Baghdad. The st
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