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.
Solar energy has significant advantages compared to conventional sources such as coal and natural gas, including no emissions, no need for fuel, and the potential for installation in a wide range of locations with access to sunlight. In this investigation, heterocyclic derivatives were synthesized from several porphyrin derivatives (4,4',4",4"'-(porphyrin-5,10,15,20-tetrayl) tetra benzoic acid) compound (3), obtained by reaction Pyrrole with 4-formyl benzoic acid. Subsequently, porphyrin derivative-component amides 5a, 5b, and 5c were produced by reacting compound (3) with amine derivatives at a 1:4 molar ratio. These derivatives exhibited varying sensitivities for utilization in solar cells, with compound 5a displaying the highest power
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The aim of this paper is to model and optimize the fatigue life and hardness of medium carbon steel CK35 subjected to dynamic buckling. Different ranges of shot peening time (STP) and critical points of slenderness ratio which is between the long and intermediate columns, as input factors, were used to obtain their influences on the fatigue life and hardness, as main responses. Experimental measurements of shot peening time and buckling were taken and analyzed using (DESIGN EXPERT 8) experimental design software which was used for modeling and optimization purposes. Mathematical models of responses were obtained and analyzed by ANOVA variance to verify the adequacy of the models. The resul
... Show MoreNAA Mustafa, University of Sulaimani, Ms. c Thesis, 2010 - Cited by 4
Background/Aim: Endometrial abnormalities represent a diagnostic challenge due to overlapping imaging features with normal endometrium. Aim of this study was to assess accuracy of dynamic contrast-enhanced and diffusion-weighted magnetic resonance imaging (MRI) in evaluation of endometrial lesions in comparison with T2 and to assess local staging validity and degree of myometrial invasion in malignancy. Methods: Forty patients with abnormal vaginal bleeding or sonographic thickened endometrial were recruited. MRI examination of pelvis was per-formed using 1.5 T scanner with a pelvic array coil. Conventional T1-and T2, dynamic contrast-enhanced (DCE) sequences and diffusion-weighted image (DWI) were performed. Results: Mean age of pa
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The objective of this study was to investigate the phytochemical constituents of two different parts of Vigna radiata (seeds and sprouts), and identify their anti angiogenic activity .the goal was achieved by Preliminary qualitative phytochemical screening for crude ethanolic extract of two parts of plant
; rat aorta anti-angiogenesis assay had been conducted for both extracts . isolation , separation and purification of some phytochemical constituents that belong to important groups (flavonoids) from n-butanol fraction extract of Vigna radiata plant had been done in pure form by using preparative thin layer chromatography ( PTLC ) and then
... Show MoreThere is currently a significantly larger concentration of toxins in our environment than there was in the past. This is mostly attributable to the expansion of modern industry. This investigation was conducted in order to investigate various haematological and biochemical changes in order to determine the effects of Cd on the liver and kidney. Because of its long biological half-life, it is considered hazardous to human health. The effect of sub-lethal doses (40, 80 and 120 mg\Kg) of Cadmium (Cd) on male mice were evaluated for 4 weeks, and analysis was done to estimate their biochemical parameters and antioxidant enzymes. The results showed that Cd-treated mice had considerably lower packed cell volume, red blood cells, and haemoglobin. W
... Show MoreIn this study, new heterocyclic compounds were synthesized through the cyclization reactions of o-phenylenediamine (1) with various organic reagents. Benzodiazepine derivatives (2-4) were obtained by reaction of (1) with ethylacetoacetate, malonic acid and acetyl acetone.Treatment of compound (1) with chloroacetamide, chloroacetic acid, p-bromophenacyl bromide and oxalic acid dihydrate afforded quinoxaline derivatives (5-8), respectively. Reaction of compound (1) with benzoic acid, piperonal, cyclohexanone and carbon disulfide resulted in the formation of compounds (9-12), respectively. Finally, reaction of compound (12) with chloroacetic acid in the presence of potassium hydroxide produced compound (13).