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 paper is to introduce the concepts of asymptotically p-contractive and asymptotically severe accretive mappings. Also, we give an iterative methods (two step-three step) for finite family of asymptotically p-contractive and asymptotically severe accretive mappings to solve types of equations.
The presence of residual antibiotics in water results in the development of antibiotics resistant genes. The available wastewater treatment systems are not capable of removing such antibiotics from sewage. Thus, antibiotics need to be removed before the discharge of wastewater. Adsorption is among the promising techniques for the wastewater treatment to aid the removal of a wide range of organic and inorganic pollutants. The present work is a contribution to the search for an economical method for the removal of low concentrations of amoxicillin (AMX) from water by adsorption on water treatment residue, WTR, taken from a local drinking water facility. The chemical composition and the adsorptive characteristics of the material were first
... Show MoreIn Iraq, there is a limited research work exploring the clinical pharmacists' role from the point of view of other healthcare professionals. To investigate physicians' assessment of clinical pharmacy services at Baghdad hospitals, and compare junior physicians with senior physicians' point of view. The study was conducted in twelve governmental hospitals in Baghdad, Iraq. Data was collected from a sample of two hundred physicians, and through a validated, self-administered questionnaire, which comprised twenty statements in addition to a non-personal information form that precedes the questionnaire The study findings reveal a somewhat positive point of view towards clinical pharmacists' performance in Baghdad h
... Show MoreEssential oils were extracted from Syzqiumoramac clove, Nigella sativa and eucalyptus oil for purpose of studying effect of these oils on adult cockroaches as repellents and extent of their attraction to them by treating biscuits with three concentrations (0.5, 0.25,1%). The results showed that clove oil was significantly more repellent than black seed oil at a concentration (1%), as average for five days was (0.32) compared to black seed oil (1.36). Insects attracted towards lunch averaged 7.58, 14 and this indicates fading of repellent effect due to penetration of the aroma of volatile clove oil. Results also showed that clove oil has a more lethal effect by direct spraying on nymphs and adults than black seed oil, as mortality in
... Show MoreWe introduce a new class of harmonici multivalent functions define by generalized Rucheweyh derivative operator. We also obtain several interesting propertiesi such as sharp coefficienit estimates, distortioni bound, extreme points, Hadamardi product and other several results. Derivative; extreme points.
The main purpose of this work is the construction of an optical parametric amplifier (OPA) to generate a 629 nm pulsed laser. KTP nonlinear crystals were used for both parametric oscillation and amplification. A singly resonant parametric oscillator (OPO) is constructed to generate a signal of 1.54 μm and idler of 3.4 μm when the OPO system is pumped by 1.064 μm Q – switched Nd: YAG laser. The signal was then mixed with the pumping beam in OPA system to form the wanted wavelength. The obtained optical conversion efficiency was 60%.
This study's objective is to assess how well UV spectrophotometry can be used in conjunction with multivariate calibration based on partial least squares (PLS) regression for concurrent quantitative analysis of antibacterial mixture (Levofloxacin (LIV), Metronidazole (MET), Rifampicin (RIF) and Sulfamethoxazole (SUL)) in their artificial mixtures and pharmaceutical formulations. The experimental calibration and validation matrixes were created using 42 and 39 samples, respectively. The concentration range taken into account was 0-17 μg/mL for all components. The calibration standards' absorbance measurements were made between 210 and 350 nm, with intervals of 0.2 nm. The associated parameters were examined in order to develop the optimal c
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