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.
The aim of this work is to detect the best operating conditions that effect on the removal of Cu2+, Zn2+, and Ni2+ ions from aqueous solution using date pits in the batch adsorption experiments. The results have shown that the Al-zahdi Iraqi date pits demonstrated more efficient at certain values of operating conditions of adsorbent doses of 0.12 g/ml of aqueous solution, adsorption time 72 h, pH solution 5.5 ±0.2, shaking speed 300 rpm, and smallest adsorbent particle size needed for removal of metals. At the same time the particle size of date pits has a little effect on the adsorption at low initial concentration of heavy metals. The adsorption of metals increases with increas
... Show MoreThe effect of White Place Image ( Test Image ) A4 has been studied as a function of luminous intensity using the t tu un ng gs st te en n l la am mpp and web camera enet. It was found that the tungsten lamp gives almost even intensities for the three color band and lighting composite at low voltage .while at high voltage causes a fare from each other . The statistical characteristic(mean and stander deviation ) results for three colors composites RGB and lighting composites L showed that the mean and stander deviation increases with the increase of voltage possibly owing to the increase image resolution, which reflects the value of stander deviation for the blue band
... Show MoreBackground: preparation of root canals is an important step in root canal treatment. Mechanical instrumentation of root canals cause an irregular layer of debris, known as the smear layer. As a result, several studies reported that preferring the removal of the smear layer. Objective: To study the influence of the energy (100 mJ) of Erbium, Chromium: Yttrium Scandium Gallium Garnet (Er,Cr:YSGG) laser at short pulse duration (60 μs) on smear layer removal of apical third after using Photon induced photoacoustic streaming technique. Materials and methods: Eighteen straight single-rooted mandibular premolars were used. The roots length were uniform to 14mm from the anatomic apex and
... Show MoreSummary
I wanted to address this topic because of creedal purposes importance,and its r le in regulating lives of individuals and society, and to talk about purposes of Almighty's saying:{It is easy for me},to simplify its meanings for general educated person to obtain the believe of the Creator’s power and his oneness.
Therefore,this research came,whichincludes:an introduction and topics, first :concept of creedal objectives and their divisions,second: creedal purposes in Almighty’s saying:{It is easy for me},and conclusion:in where most important results were included:
... Show MoreIn this work the radioactive wastes in the Old Russian
Cemetery Al -Tuwaitha site were classified according to risks for
workers who are involved in the retrieval process. The exposure
assessment results expressed as estimates of radionuclide intakes by
inhalation and ingestion, exposure rates and duration for external
exposure pathways, and committed effective dose equivalents to
individuals from all relevant radionuclides and pathways. Results
showed the presence of natural radionuclides Ra-226, Th-234 and K-
40, as well as the produced radionuclide Cs-137 and Eu-152 in the
cemetery wells. The absorbed doses from the waste were classified to
two categories; exempt waste and low level waste according to
The temperature control process of electric heating furnace (EHF) systems is a quite difficult and changeable task owing to non-linearity, time delay, time-varying parameters, and the harsh environment of the furnace. In this paper, a robust temperature control scheme for an EHF system is developed using an adaptive active disturbance rejection control (AADRC) technique with a continuous sliding-mode based component. First, a comprehensive dynamic model is established by using convection laws, in which the EHF systems can be characterized as an uncertain second order system. Second, an adaptive extended state observer (AESO) is utilized to estimate the states of the EHF system and total disturbances, in which the observer gains are updated
... Show MoreThe present study introduces description of a new species of class Ostracoda genus Hemicypris Sars, 1903. External morphological characters particularly shape, size and structure of left and right valves of carapace and body appendages were discussed and illustrated. Locality and date of collection were given.