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.
Breast carcinoma is one of the greatest popular neoplasms in females. It is a major reason of demise in the world, and it is the first cancer in ranking diagnosed in Iraqi women. This study aimed to determine aminoacyltRAN-synthetase complex interacting multifunctional protein 1 and liver enzymes levels in Iraqi females with stage II breast malignance, and study the effect of chemotherapy (after surgery) on these markers. This study included 50 females patients with stage II breast malignance (before and after surgery and second dose of chemotherapy) attending the Oncology Teaching Hospital in Medical City/ Baghdad, in addition to 20 persons as controller group were chosen without any chronic diseases. Their ages ranged from (30-55) years.
... Show Morefour coordinated complexes for divalent metal ions : Mn, Fe, Co, Ni, Cu and Cd have been synthesized using bidentate Schiff base ligand type (NN)formed by the condensation of o-phenylenediamine , p- methylbenzadehyde and furfural in methanol. The ligand was reacted with divalent metal chloride forming complexes of the types :[M(L)Cl2] where : MII=Mn, Fe, Ni, Cu, and Cd . These new compounds were characterized by elemental analysis, spectroscopic methods (FT-IR, U.V-Vis, 1HNMR (for ligand only and atomic absorption) , magnetic susceptibility, chloride content along with conductivity measurement. These studies revealed that the geometry for all complexes about central metal ion is tetrahedral.
Background: Ankylosing spondylitis is a chronic inflammatory disease that mostly involves the spine and sacroiliac joints. It is associated with a decreased quality of life. Biological medicines such as infliximab and its biosimilar are the mainstay treatments for active ankylosing spondylitis.
Objective: The study objective was to conduct a pharmacoeconomic study comparing the cost-effectiveness of the reference infliximab with its biosimilar in ankylosing spondylitis patients visiting public hospitals.
Subjects and Method: This is a two-center pharmacoeconomic study performed at two large teaching governmental hospitals in Baghdad, Iraq, which s
... Show MoreCement-based adhesive (CBA) is used as a bonding agent in Carbon Fibre Reinforced Polymer (CFRP) applications as an alternative to epoxy-based adhesive due to the drawbacks of the epoxy system under severe service conditions which negatively affect the bond between the CFRP and strengthened elements. This paper reports the results of, an investigation carried out to develop two types of CBA using magnetized water (MW) for mixing and curing. Two magnetic devices (MD-I and MD-II), with different magnetic field strengths (9000 and 6000 Gauss) respectively, were employed for water magnetization. Different water flows with different water circulation times in the magnetizer were used for each device. Compressive and splitting tensile strength te
... Show MoreThe paper tackles two topics. The first is about the term "Ремейк" which is very common in contemporary Russian literature; it has counterparts such as " Обработка" and " Переделка", where these two may indicate any of the following meanings (remake, reformulate, rewrite, treatment, modification, change). It has been shown that this term does not have a stable definition. Also, the role of this term in literary studies has been mentioned along with how it has come to its peak of use in post-modern literature.
The second is that I have taken a sample of well-known works in Russian literature " On the Eve, On the Eve " by the contemporary Russian writer YevgueniBobov, and shown the effort of the writer
... Show MoreThe crystal structures of a new polymorph and seven new derivatives of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine have been characterized and examined along with three structures from the literature to identify trends in their intermolecular contact patterns and packing arrangements in order to develop an insight into the crystallization behaviour of this class of compound. Seven unique C-H...X contacts were identified in the structures and three of these are present in four or more structures, indicating that these are reliable supramolecular synthons. Analysis of the packing arrangements of the molecules using XPac identified two closely related supramolecular constructs that are present in eight of the 11 structures; in all cases, the st
... Show MoreThe presence of deposition in the river decreases the river flow capability's efficiency due to the absence of maintenance along the river. In This research, a new formula to evaluate the sediment capacity in the upstream part of Al-Gharraf River will be developed. The current study reach lies in Wasit province with a distance equal to 58 km. The selected reach of the river was divided into thirteen stations. At each station, the suspended load and the bedload were collected from the river during a sampling period extended from February 2019 till July 2019. The samples were examined in the laboratory with a different set of sample tests. The formula was developed using data of ten stations, and the other three s
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