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.
This is the first record of a new species of cyanobacteria Westiellopsis akinetica in the Iraqi environment, Samples were collected on June 2013 and the existence of it was not documented before. We isolated and purified this species ten years ago in Iraq, but we couldn't identify accurately based on all taxonomic handbooks. This is due to the species features being different from the other documented species in the available taxonomic lectures. It resembled many species by morphological characteristics such as Fischerella muscicola, Fischerella thermalis, Westiellopsis biateralis SA16. Westiellopsis interrupta, Westiellopsis persica SA33, Westiellopsis prolifica and Symphyonema bifilamentata. Describing a new species of the Westiellops
... Show MoreOn the basis of known coumarin-based prodrug system, a novel coumarin-based mutual prodrug of 5-fluorouracil and dichloroacetic acid was designed, synthesized and evaluated as a promising oral chemotherapeutic agent basing on in vitro stability study in HCl buffer (pH 1.2) and in phosphate buffer (pH 7.4), as well as in vitro release study in human serum. The chemical structure of prodrug was confirmed by analyzing its FTIR, 1H NMR, 13C NMR and MS-ESI spectra. The results of in vitro kinetic study indicated that the prodrug was significantly stable in HCl and in phosphate buffers, and was hydrolyzed in human serum followed pseudo first order kinetics.
Keywords: Coumarin-bas
... Show MoreEpstein-Barr Virus (EBV) infection is associated with broad spectrum of clinical manifestationsdepending on the immune status of the host, To analyze their possible role in the complication ofautoimmune hepatitis, we investigated (30) female patients with autoimmune hepatitis type-1 of(10-40)years and 25 healthy female of same ages(control groups). Both groups were carried outto measure the levels of EBV-CA IgM, IgG Ab, EBV-EA IgM, IgG Ab, and EBV-NA IgM, IgGAb using indirect immunoflourescent assay (IFAT).The prevalence of EBV-CA IgM, IgG Ab were(10%,20%) and EBV-EA IgM, IgG Ab were (10% and20%) respectively, while the prevalence ofEBV-NA IgG Ab was( 3.33%) and there are no prevalence of EBV-NA IgM Ab. There weresignificant differences (P
... Show MoreA compact microstrip six-port reflectometer (SPR) with extended bandwidth is proposed in this paper. The design is based on using 16-dB multi-section coupled line directional couplers and a multi-section 3-dB Wilkinson power divider operating from 1 to 6 GHz. The proposed SPR employs only two calibration standards: a matched load and an open load. As compared to other dielectric substrates, fabricating the proposed SPR involves using a low-cost (FR4) substrate. A novel algorithm is also proposed to estimate the complex reflection coefficient over the frequency ranges at which the standard performance of the circuit components is not fully satisfied. The new algorithm is based on the circles’ intersection points, which have been de
... Show MoreThis study presents determination of the paleostress magnitudes and orientation of Bekhme Structure in Shaqlawa area northeastern Iraq. Paleostress Analysis of slip-fault measurements is performed using Right dihedral, Lisle diagram and Mohr Circles methods. Depending on Mohr Circles, Bott law and vertical thickness, the magnitudes of the paleostress at the time of the tectonic activity were determined. Firstly, Georient Software was used to estimate the orientation of the paleostresses (σ1, σ2 and σ3). Secondly, using the rupture –friction law, taking into account depth of the overburden and the vertical stress (σv) was calculated to determine the magnitude of the paleostresses (σ1=4500 bars, σ2=1
... Show MoreBackground: Metabolic syndrome (Mets) is partially heritable. High mobility group AT-hook1 (HMGA1), an architectural transcription factor, affects the homeostasis of glucose. The marked inter-individual differences between T
... Show MoreNew series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydroxyl for t
... Show MoreNew series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr
... Show MoreThe importance of physical and nonphysical architectural design values made architectural designers need good experience to be experts of architectural values reasonably without neglecting any value in the design process. The importance of such values made that ignoring any values and mistakes occurs in the design process. Simultaneously, architectural designers' different nature and the difference in their experiences are causing different understandings of the design values, thus causing architectural mistakes. The research problem appears from the randomly propagating of mistakes in contemporary architecture, which is about to become a phenomenon in Al Sulaymaniyah city. The research aims to find the main reason
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