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.
Nanofluids are proven to be efficient agents for wettability alteration in subsurface applications including enhanced oil recovery (EOR). Nanofluids can also be used for CO2-storage applications where the CO2-wet rocks can be rendered strongly water-wet, however no attention has been given to this aspect in the past. Thus in this work we presents contact angle (θ) measurements for CO2/brine/calcite system as function of pressure (0.1 MPa, 5 MPa, 10 MPa, 15 MPa, and 20 MPa), temperature (23 °C, 50 °C and 70 °C), and salinity (0, 5, 10, 15, and 20% NaCl) before and after nano-treatment to address the wettability alteration efficiency. Moreover, the effect of treatment pressure and temperature, treatment fluid concentration (SiO2 wt%) and
... Show MoreThis study includes the preparation of the ferrite nano ferrite CuxAl0.3-XNi0.7Fe2O4 (where: x = 0, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3) M using the auto combustion method (sol-gel), and citric acid was used as fuel for auto combustion. The ferrite samples were checked by X-ray diffraction (XRD), Field Emission Scanning Electron Microscopes (FE-SEM), and energy dispersive X-ray analyzer (EDX). They showed that the prepared compound has a face-centered cubic structure (FCC). The lattice constant increases with an increase in the percentage of doping of the copper ions, and a decrease for the aluminum ion and that the compound is porous and its grains are spherical, and there are no other
... Show MoreStudies from our laboratory have shown that Δ9-Tetrahydrocannabinol (THC), an ingredient found in marijuana plant Cannabis sativa, can attenuate acute lung injury induced by Staphylococcus enterotoxin B (SEB). In the current study, we investigated the role of THC on the metabolism of SEB-activated lymphocytes. To this end, we determined metabolic potential of SEB-activated lymphocytes treated with vehicle or THC by performing the Cell Mito Stress Test. The oxygen consumption rate (OCR) in THC-treated cells was decreased when compared to vehicle-treated group whereas the extracellular acidification rate (ECAR) was similar in both the groups. Specifically, electron transport chain inhi
The major goal of this research was to use the Euler method to determine the best starting value for eccentricity. Various heights were chosen for satellites that were affected by atmospheric drag. It was explained how to turn the position and velocity components into orbital elements. Also, Euler integration method was explained. The results indicated that the drag is deviated the satellite trajectory from a keplerian orbit. As a result, the Keplerian orbital elements alter throughout time. Additionally, the current analysis showed that Euler method could only be used for low Earth orbits between (100 and 500) km and very small eccentricity (e = 0.001).
Background: The repair of bone defects remains a major clinical orthopaedic challenge. Bone is a highly vascularised tissue reliant on the close spatial and temporal connection between blood vessels and bone cells to maintain skeletal integrity. This study aimed to study the efficacy of Panax ginseng as a osteoinducer in tibia of rat and as a stimulator for bone healing and to study the immunohistochemical expression of osteonectin as bone formation markers in experimental and control groups during bone healing. Material and method: : In this study thirty albino male rats , weighting (200-300) gram ,aged (2-3) months ,will be used under control conditions of temperature ,drinking and food consumption. The animals will subject for an
... 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 MoreTillage tools are subject to friction and low-stress abrasive wear processes with the potential deterioration of the desired soil quality, loss of mechanical weed efficacy, and downtime for replacing worn tools. Limited experimental methods exist to quantify investigate the effect of wear-resistant coatings on shape parameters of soil-engaging tools. ASTM standard sand/rubber wheel abrasion and pin-on-disk tests are not able to simulate wear characteristics of the complex shape of the tillage tools. Even though the tribology of tillage tools can be realistic from field tests, tillage wear tests under field conditions are expensive and often challenging to generate repeatable engineeri
In this paper a modified approach have been used to find the approximate solution of ordinary delay differential equations with constant delay using the collocation method based on Bernstien polynomials.
Research Summary
Praise be to God, Lord of the worlds, and prayers and peace be upon the most honorable of the prophets and messengers, our master Muhammad, and on the good God and his righteous companions.
For the most truthful hadith is the Book of God Almighty, and the best guidance is the guidance of the Prophet, may God bless him and grant him peace. If any)). Our good predecessor took care of collecting what they were able to collect and arrange from the words of the prophecy issued by our master Muhammad, peace and blessings be upon him, and wrote works on them including forms of support, parts, dictionaries, and mosques. About me, if any, in order to re