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.
According to the famous saying of the medieval physician Paracelsus, "There is no substance without poison. Only the dose determines the extent of the toxic effect." Here, the effect of monosodium glutamate (MSG) on human health and the risks to the health of its frequent use in the short term was addressed and the long term was evaluated according to the studies of several researchers specializing in this regard. Monosodium glutamate (MSG) is known as one of the most popular food additives that classified as a flavor enhancer. Parts of the evidence were reviewed from the literature explaining its effect on immune system cells in addition to metabolic disorders by exposing individuals to obesity and what is known as metabolic syndrome, as w
... Show MoreThe compressive residual stresses generated by shot peening, is increased in a direct proportional way with shot peening time (SPT). For each metal, there is an optimum shot peening time (O.S.T) which gives the optimum fatigue life. This paper experimentally studied to optimize shot peening time of aluminium alloy 6061-T651 as well as using of and analysis of variance (ANOVA).
Two types of fatigue test specimens’ configuration were used, one without notch (smooth) and the other with a notch radius (1,25mm), each type was shot peened at different time. The (O.S.T) was experimentally estimated to be 8 minutes reaching the surface stresses at maximum peak of -184.94 MPa.
A response surface methodology (RSM) is presen
... Show MoreTin Selenide (SnSe) Nano crystalline thin films of thickness 400±20 nm were deposited on glass substrate by thermal evaporation technique at R.T under a vacuum of ∼ 2 × 10− 5 mbar to study the effect of annealing temperatures (as-deposited, 100, 150 and 200) °C on its structural, surface morphology and optical properties. The films structure was characterized using X-ray diffraction (XRD) which showed that all the films have polycrystalline in nature and orthorhombic structure, with the preferred orientation along the (111) plane. These films was synthesized of very fine crystallites size of (14.8-24.5) nm, the effect of annealing temperatures on the cell parameters, crystallite size and dislocation density were observed.
... Show MoreThis paper describes the digital chaotic signal with ship map design. The robust digital implementation eliminates the variation tolerance and electronics noise problems common in analog chaotic circuits. Generation of good non-repeatable and nonpredictable random sequences is of increasing importance in security applications. The use of 1-D chaotic signal to mask useful information and to mask it unrecognizable by the receiver is a field of research in full expansion. The piece-wise 1-D map such as ship map is used for this paper. The main advantages of chaos are the increased security of the transmission and ease of generation of a great number of distinct sequences. As consequence, the number of users in the systems can be increased. Rec
... Show MoreHeavy metals especially lead (Pb), cadmium (Cd), chromium (Cr) and copper (Cu) are noxious pollutants with immense health hazards on living organisms, these pollutants enter aquatic environment in Iraq mainly Tigris and Euphrates rivers via waste water came from different anthropological activities, This study investigated capacity of dried and ground root of water hyacinth (Eichhornia crassipes) in removing the heavy metals from their aqueous solutions. Effects of initial concentrations of the heavy metals and pH of their aqueous solutions were studied. Results of this study revealed excellent biosorption capacity of water hyacinth root in general, removal of Pb was the highest and Cr was lowest. The results showed that the Pb, Cu and C
... Show MoreThis paper proposes a new approach, of Clustering Ultrasound images using the Hybrid Filter (CUHF) to determine the gender of the fetus in the early stages. The possible advantage of CUHF, a better result can be achieved when fuzzy c-mean FCM returns incorrect clusters. The proposed approach is conducted in two steps. Firstly, a preprocessing step to decrease the noise presented in ultrasound images by applying the filters: Local Binary Pattern (LBP), median, median and discrete wavelet (DWT), (median, DWT & LBP) and (median & Laplacian) ML. Secondly, implementing Fuzzy C-Mean (FCM) for clustering the resulted images from the first step. Amongst those filters, Median & Lap
Objective: The aim of this study is to determine the factors affecting birth space interval in a sample of women.
Methodology: A cross-sectional study conducted in primary health centers in Al-Tahade and Al- Shak Omar in
Baghdad city. Data were collected by direct interview using questionnaire especially prepared for the study.
Sample size was (415) women in age group (20-40) years who were chosen randomly.
Results: Analysis of data shows highest rate of women (31.8%) had a birth space interval of (8-12) months
followed by (26.7%) had a birth space interval of (19-24) months, (20.2%) had a birth space interval of (>24)
months and (16.1%) had a birth space interval of (13-18) months respectively, while lower rate of w