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.
KE Sharquie, AA Noaimi, EA Al-Janabi…, Journal of Cosmetics, Dermatological Sciences and Applications, 2013 - Cited by 13
This case series aims to evaluate patients affected with post COVID‐19 mucormycosis from clinical presentation to surgical and pharmacological treatment to improve the disease prognosis.
This case series was conducted at a specialized surgery hospital in Baghdad Medical City for over 10 months. Fifteen cases who had mild to severe COVID‐19 infections followed by symptoms similar to aggressive periodontitis, such as mobility and bone resorption around the multiple maxillary teeth, were included in this case series.
This study is dedicated to solving multicollinearity problem for the general linear model by using Ridge regression method. The basic formulation of this method and suggested forms for Ridge parameter is applied to the Gross Domestic Product data in Iraq. This data has normal distribution. The best linear regression model is obtained after solving multicollinearity problem with the suggesting of 10 k value.
This work aimed PVA nanofibers in a range of concentrations were successfully manufactured via electrospinning. PVA NFs/Si was effectively prepared using the electrospinning process. The structural, morphological, optical and electrical properties of the prepared PVA were studied using XRD, FE-SEM, UV-Vis spectrophotometer and I-V characteristics, respectively. The amorphous structure of PVA nanofibers was observed. The optical energy gap from ultraviolet to visible was between (2.75 and 2.41) eV, making this compound highly sensitive to visible orange light at 610 nm, with a photosensitivity of 66%. The optical energy gap of PVA/Si heterojunction was utilized to modify this film from the UV to the visible spectrum. As show in the results,
... Show MoreThe legal nature of the Build-Operate-Transfer-Ownership Contract (B.O.T) The Build, Operate, and Transfer of Ownership Contract (BOT) has emerged as the most successful and safest method for involving the private sector in public sector services. The major infrastructure projects that are built through the BOT contract are no longer financed by the state and its budget, but the private sector has played a major role in financing These projects, especially developing countries that need to establish infrastructure or modernize their existing infrastructure, especially in the areas of transport, communications, services, electricity, water ..... and other public utilities.
The cuneiform texts considered one of the most important resources which play an important role help us to know how was the economic , politic and religious manner and every thing have relation of the history of Mesopotamia which contain many of information that enrich our knowldgement every side of Mesopotamia civilization since using writing as away to register the science and human knowldgement . The city of Sippar (Abu –Habba ) was one of most important city of ancient Mesopotamia which mentioned as one of first five Mesopotamian cities found before floating and it exposed through excavating rich one of them tablet which some of it dated to old Babylon period . The king Ammi-Saduqa has a big share of tablet we study number of thi
... Show MoreCoaxial (wire-cylinder) electrodes arrangements are widely used for electrostatic deposition of dust particles in flue gases, when a high voltage is applied to electrodes immersed in air and provide a strongly non-uniform electric field. The efficiency of electrostatic filters mainly depends on the value of the applied voltage and the distribution of the electric field. In this work, a two-dimensional computer simulation was constructed to study the effect of different applied voltages (20, 22, 25, 26, 28, 30 kV) on the inner electrode and their effect on the efficiency of the electrostatic precipitator. Finite Element Method (FEM) and COMSOL Multiphysics software were used to simulate the cross section of a wire cylinder. The results sh
... Show MorePDBN Rashid, International Journal of Development in Social Sciences and Humanities, 2023