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.
RM Abbas, AA Abdulhameed, AI Salahaldin, International Conference on Geotechnical Engineering, 2010
The elastic transverse electron scattering form factors have been studied for the 11Li nucleus using the Two- Frequency Shell Model (TFSM) approach. The single-particle wave functions of harmonic-oscillator (HO) potential are used with two different oscillator parameters bcore and bhalo. According to this model, the core nucleons of 9Li nucleus are assumed to move in the model space of spsdpf. The outer halo (2-neutron) in 11Li is assumed to move in the pure 1p1/2, 1d5/2, 2s1/2 orbit. The shell model calculations are carried ou
... Show More
It has become necessary to change from a traditional system to an automated system in production processes, because it has high advantages. The most important of them is improving and increasing production. But there is still a need to improve and develop the work of these systems. The objective of this work is to study time reduction by combining multiple sequences of operations into one process. To carry out this work, the pneumatic system is designed to decrease\ increase the time of the sequence that performs a pick and place process through optimizing the sequences based on the obstacle dimensions. Three axes are represented using pneumatic cylinders that move according to the sequence used. The system is implemented and
... Show MoreThe type of groundwater in the studied area is slightly brackish. In general, the dominant water type is calcium-sulfate. The reasons behind these different chemical groundwater types can be referred to the active ion exchange between the groundwater of the Dammam aquifer and Rus Formation. The groundwater of the Dammam unconfined aquifer is not suitable for human drinking in all the parameters properties. The groundwater class is fair in the Qasir Al-Ukhaider area, while the Shebcha area and Al-Salman area are poor class except the eastern part of Al-Salman area is very poor.
In this work we investigate and calculate theoretically the variation in a number of optoelectronic properties of AlGaAs/GaAs quantum wire laser, with emphasis on the effect of wire radius on the confinement factor, density of states and gain factor have been calculated. It is found that there exist a critical wire radius (rc) under which the confinement of carriers are very weak. Whereas, above rc the confinement factor and hence the gain increase with increasing the wire radius.
Non-thermal argon plasma needle at atmospheric pressure was
constructed. The experimental setup was based on a simple and low
cost electric component that generates a sufficiently high electric
field at the electrodes to ionize the argon gas which flow at
atmospheric pressure. A high AC power supply was used with 1.1
kV and 19.57 kHz. Non-thermal Argon plasma used on blood
samples to show the ability of non-thermal plasma to promote blood
coagulation. Three tests have been done to show the ability of plasma
to coagulate both normal and anti-coagulant blood. Each blood
sample has been treated for varying time from 20sec. to 180sec. at
different distances. The results of the current study showed that the
co
In the name of of Allah the Merciful
Praise be to God, and blessings and peace be upon the Messenger of God, Muhammad, and upon his family and his family and peace, and after:
The honor of every knowledge of honor is related to it, and since the science of interpretation is related to the Book of God Almighty; it is considered one of the most noble and longest of sciences, and this science began long ago as the early ages of Islam have expanded the Islamic state, and people entered the religion of God in cohorts, and the mixture mixed In tongues, and people did not know much about the meanings of the Qur’an, so the need for authorship in this great knowledge was severe, and pe