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.
Logic is one of the sciences that have receded and regressed in the field of Islamic sciences. This regression is the result of several factors, the most important of which are:
1- The Aristotelian logic, concerned with the seemingly essential shape and the underlying truth in the text, which has been translated into Arabic, is no longer able to keep pace with scientific revelations and epistemological spaces of our time.
2- The existence of logic in the curricula of Islamic studies was not subject to a study linking logic and Islamic sciences. Therefore, we find that the student studies logic as if it were a strange subject that has nothing to do with the subjects of Islamic studies and even Islamic philosophy.
3- Logic is
The political parties are considered to be the basic infrastructure in the political process for their great role in achieving the political movement in the country and to work on implementing the goals and interests of its voters in the event of their coming to power. If the parties that totalitarianism led to monopoly and monopolization, We can not talk in these countries about the liberal concept of the party and can not talk about the existence of a law or laws and regulations governing and regulate the work of parties. But on the other hand, which is represented by the liberal state, we find a lot of talk and practice about the form and nature of the legitimate law in regulating the formation of parties and their work in a manner th
... Show MoreBackground: migraine is a chronic neurovascular disorder characterized by intermittent attacks of sever headache with or without aura that can include various combinations of neurological, gastrointestinal tract (G.I.T), and autonomic changes, without evidence of primary structural abnormalities. The Autonomic nervous system involvement suggested by many symptoms and signs including nausea, diarrhea, constipation, coldness in the extremities, paroxysmal tachycardia and chest pain.
Objectives: To evaluate autonomic functions in patients with migraine and to clarify the autonomic dysfunction weather its sympathetic, parasympathetic, or combined. Also to assess the severity of this dysfunction and its relation to age, gender and type of
Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO2 clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO2 clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0
... Show MoreSchiff base ligand (H2CANPT) was prepared by two steps: first, by the condensation of curcumin with 4-amino antipyrin produces4,4'-(((1E,3Z,5Z,6E)-1,7-bis(4-hydroxy-3- methoxyphenyl)hepta-1,6-diene-3,5-diylidene)bis(azanylylidene))bis(1,5-dimethyl-2-phenyl- 1,2-dihydro-3H-pyrazol-3-one) (CANP). Second, by the condensation of (CANP) with L-tyrosine produces2,2'-(((3Z,3'Z)-(((1E,3Z,5Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta 1,6-diene-3,5-diylidene)bis(azanylylidene))bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3-H-pyrazole- 4-yl-3-ylidene))bis(azanylylidene))bis(3-(4-hydroxyphenyl)propanoic acid) (H2CANPT). The resulted Schiff comported as hexadentate coordinated with (N4O2) atoms, then it was treated with some transition and non-transaction met
... Show MoreBackground: Acute radiodermatitis is a common side effect during and after radiotherapy course in breast cancer patients treated by radiotherapy. This study assess the frequency of acute radiodermatitis and record the predictive factors for acute radiodermatitis. Patients and Methods: A descriptive case series study conducted at Baghdad, Iraq from August 2020 to September 2021. 70 female scheduled for radiotherapy sessions enrolled in this study. sociodemographic data were recorded and Skin examination before radiotherapy and weekly till the end of the radiotherapy sessions was done to report the frequency, risk factors, clinical picture and grades of acute radiodermatitis based on The National Cancer Institute’s Common Terminology Crite
... Show MoreA new ligand 2,3-dihydrobenzo [d] thiazole-2-carboxylic acid (L) has been prepared from the reaction of ortho amino phenyl thiol with dichloroacetic acid in mole ratio (1:1). It has been characterized by elemental analysis (C.H.N.), IR, UV- Vis.spectraand 1H, 13C-NMR. A new series complexes of the bivalent ions (Co, Ni, Cu, Pd, Cd, Hg and Pb) and the trivalent (Cr) have been prepared and characterized too. The structural has been established by elemental analysis (C.H.N.), IR, UV-Vis. spectra, molar conductivity, atomic absorption and magnetic susceptibility measurements. The synthesized complexes were prepared in (1:2) ratio correspond to (Co(II), Ni(II), Cu(II), Pd(II), Cd(II), Hg(II) and Pb(II) complexes while in case Cr(III) complex is
... Show MoreParkinson’s disease (PD) consider as a progressive ageing neurodegenerative disease, Parkinson’s consider as a heterogenous disease, with mainly initiate through correlation between genetic and epigenetic by inducing of different factors on some related genes, these factors like (environmental, toxicants, nutrition, heavy metals, pesticides, some drugs) and also(trauma on head ,strokes) in addition to unknown reasons which cause an idiopathic PD .Current study aims to focusing on specific related PD gene called SNCA by single nucleotides polymorphism (rs2619363) as a risk factor for PD initiation disease in PD patients in addition to study the effect of polymorphisms on random Iraqi patients with different gastrointestinal
... Show MoreIn this paper, thermal performance of a zig-zig solar air heater (ZZSAH) with and without using steel wire mesh on the absorber plate of the collector is experimentally investigated. The experimental work includes four inclination angles of the collector 20o, 30o, 45o, and 60o and four air mass flow rates of 0.03, 0.04, 0.06, and 0.08 kg/s under varieties of operating conditions of a geographic location of Baghdad. New correlation equations of Nusselt number are obtained from experimental results for both types of collectors where the effect of varying of the inclination angle of collector taken into consideration in the experiment. The correlations show good agreement wi
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