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 paper presents a grey model GM(1,1) of the first rank and a variable one and is the basis of the grey system theory , This research dealt properties of grey model and a set of methods to estimate parameters of the grey model GM(1,1) is the least square Method (LS) , weighted least square method (WLS), total least square method (TLS) and gradient descent method (DS). These methods were compared based on two types of standards: Mean square error (MSE), mean absolute percentage error (MAPE), and after comparison using simulation the best method was applied to real data represented by the rate of consumption of the two types of oils a Heavy fuel (HFO) and diesel fuel (D.O) and has been applied several tests to
... Show More(E)-2-(benzo[d]thiazol-2-yliazenyl)-4-methoxyaniline was synthesized by reaction the diazonium salt of 2-aminobenzothiazole with 4-methoxyaniline. Identified of the ligand by spectral techniques (UV-Vis, FTIR,1HNMR and LC-Mass) and microelemental analysis (C.H.N.S.O) are used to produce of the azo ligand. Complexes of (Co2+, Ni2+, Cu2+ and Zn2+) were synthesized and identified using atomic absorption of flame, elemental analysis, infrared and UV-Vis spectral process as well conductivity and magnetic quantifications. Nature of compounds produced have been studied followed the mole ratio and continuous contrast methods, Beer's law followed during a concentration scope (1×10-4-3×10-4 mole/L). height molar absorptivity of compound solutions h
... Show MoreMetal (III) and (II) coordination compounds of o- phenylenediamine, oxalic acid dihydrate and 8-hydroxyquinoline were synthesized for mixed ligand complexes and characterized using FT-IR, UV-Vis and mass spectra, atomic absorption, elemental analysis, electric conductance and magnetic susceptibility measurements. In addition, thermal behavior (TGA) of the metal complexes (1-6) showed good agreement with the formula suggested from the analytical data. The stoichiometric reaction between the metal (III) and (II) ions with three various ligands in molar ratio at aqueous ethyl alchol for (1:1:1:1) (M: O-PDA: OA: 8-HQ) [where M = Cr+3, Mn+2, Co+2, Ni+2. Cu+2 and Zn+2; O-PDA = O-Phenylenediamine; OA = Oxalic acid and 8-HQ = 8-Hydroxyquinoline]. R
... Show MoreIn this paper a stirred-bed performed of the copper catalyzed synthesis of ethylchlorosilanes from silicon and ethyl chloride was described. A Si-catalyst mixture prepared by reaction of CuCl and Si was employed. The compositions of products were mainly ethyltrichlorosilane, diethyldichlorosilane, and ethyldichlorosilane and mainly depended on the extent of Cu in the mixture and the reaction temperature. A promoting effect on the extent of adsorption was observed on the addition of certain additives. The kinetic data revealed the direct depended of the reaction rate on C2H5Cl pressure.
The current research aims to identify the fear of intimacy and post-traumatic stress disorder among Yazidi women and the correlation between them. To achieve the objectives of the research, the researcher adopted the Descutner, 1991 & (Thelen) scale, which consisted of (35) items. The researcher also adopted the post-traumatic stress disorder scale for (Davidson, 1995) translated by (Abdul Aziz Thabet), which consists of (17) items. These two scales were administered to a sample of (200) individuals. Then, the researcher analyzes the data using the Statistical Package for Social Sciences (SPSS). The results showed that the research sample of Yazidi women has a fear of intimacy. The research sample of Yazidi women is characterized by
... Show Moreimportumt educational institution as (kindergartens) need teachers which qualified ownes modalities in their education for children , as Marzanu method in a way of learning and own methods of crisis management, because the teachers that own those styles of learning ginekindergarten children knowledge and the childrenIeaving based on theMeaing and knowledge and integration of their information, And teachers that earn methods of crisis management provide for the children of the kindergarten security within the educational institution which in turn affect the growth and development of the Child and then abilities, health physical, mental, psychological …etc.., The aims of the current research have identified to recognize: 1- the dimension
... Show MoreBackground: Contact between implant material and bones must be strong and fast creation, to fulfill these properties appropriate surface modifications must apply on used implants. In this contribution; double surface modifications are applied on Ti-6Al-4V alloy to accelerate osseointegration. Materials and methods: Anodic process is utilized to create titania nanotubes (TNTs) on the screws made from Ti-6Al-4V alloy. These implants were coated with nano ZrO2 particles. Second modification was annealing anodized screws at 8000C, and implanted in tibiae of nine adult New Zealand white rabbits. Results: Physical and histological consequences of two surface modifications on Ti-6Al-4V alloy screws were studied. Scanning electron microscope (SEM)
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