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.
Background: Mondor's disease means superficial thrombophlibitis of the chest wall in human, treatment is entirely symptomatic. Hot, wet dressing and anodynes may be used for pain relief.
Objective: To evaluate the role of systemic and transdermal action of diclofenac (olfen) with respect to the symptom and sign (pain, erythema along the superficial vein), and the use of Doppler ultrasonography which is a colored ultrasound used for assessment of flow of blood in vessels.
Method: The study was performed on 12 cases with Mondor's disease in middle age female patients with the involvement of lnframammary veins in all of the them (commonly affected), 4 cases had reassurance only, 4 cases had reassurance with systemic diclofenac, and th
Election study included four sites for the waters in area of Youssifiyah south of Baghdad (river water, tank water, liquefactions water, and water filtrate and seethed and purifier by alum and chloride), the samples were collected during the month of June in 2007. Temperature, electrical conductivity and acidity are measured. Also , the concentration of chloride , sulphate , carbonate , nitrate , sodium , calcium , magnesium , hard total and total dissolved substances are determined , as well as heavy metals assess environmental risk (such as Cu, Pb, Zn, Fe). It was also a study of bacterial totals included both total Bacteria (TB) and Total Coliform Bacteria (TC) and Fecal Coliform (FC) and Fecal Streptococci (FS). The stu
... Show MoreBackground In recent years, there has been a notable increase in the level of attention devoted to exploring capabilities of nanoparticles, specifically gold nanoparticles AuNPs, within context of modern times. AuNPs possess distinct biophysical properties, as a novel avenue as an antibacterial agent targeting Streptococcus Mutans and Candida Albicans. The aim of this study to create a nano-platform that has the potential to be environmentally sustainable, in addition to exhibiting exceptional antimicrobial properties against Streptococcus Mutans as well as Candida Albicans. Methods this study involved utilization of
Acne vulgaris is a very common, chronic disorder, involving inflammation of the pilosebaceous units that can be varied in presentation and difficult to treat. Inflammatory acne may yield both scarring and pigmentary changes so early and adequate therapy will, in all cases, decrease its severity and may entirely suppress this disease. Serratiopeptidase has anti-inflammatory, anti-edemic and fibrinolytic activity and acts rapidly on localized inflammation. Serratiopeptidase was added in aim to hasten acne resolution. During March to July 2010, A comparative study for a 50 healthy patient suffering from acne was divided into 2 groups: 1st group treated by common acne modalities and the 2nd one with same modalities
... Show MoreBuckling and free vibration analysis of laminated rectangular plates with uniform and non uniform distributed in-plane compressive loadings along two opposite edges is performed using the Ritz method. Classical laminated plate theory is adopted. The static component of the applied in- plane loading are assumed to vary according to uniform, parabolic or linear distributions. Initially, the plate membrane problem is solved using the Ritz method; subsequently, using Hamilton’s variational principle, linear homogeneous algebraic equations in terms of unknown are generated, the set of linear algebraic equations can be solved as an Eigen-value problem. Buckling loads for laminated plates with different combinations of bounda
... Show MoreIn this study, the ethanolic extracts of Moringa peregrinaseeds (MPSE) were evaluated for their antiparasitic, insecticidal, herbicidal, anti-leukemic, and anti-pancreatic lipase activities. The MPSE showed moderate antileishmanial activity against Leishmania major with an IC50 of 71.7±0.46 μg/mL, compared to 10±0.05 μg/mL and 4±0.05 μg/mL for pentamidine and amphotericin B, respectively. The extract demonstrated moderate insecticidal activity with 41% mortality in Rhyzopertha dominicaand 15.7% in Tribolium castaneum. MPSE exhibitedpotent herbicidal activity against Lemna minorat 1000 μg/mL. Additionally, MPSE inhibited the proliferation of leukemia K562 cells with an IC50 of 25 μg/mL and porcine pancrea
... Show MoreAbstract: The use of indirect, all-ceramic restorations has grown in popularity among dentists. Studies have demonstrated that for indirect ceramic restorations to be effective over time, cement and ceramic must be bonded in a stable manner. Chemical, mechanical, and laser irradiation are among the methods used to precondition ceramic surfaces in order to increase bond strength.The objective of the study: This study was performed to investigate the roughness values and surface topography of lithium disilicate glass-ceramic treated with conventional methods and different Er,Cr:YSGG, and fractional CO2 laser conditioning parameters.Material and methods:<
... Show MoreThis work studied the electrical and thermal surface conductivity enhancement of polymethylmethacrylate (PMMA) clouded by double-walled carbon nanotubes (DWCNTs) and multi-walled carbon nanotube (MWCNTs) by using pulsed Nd:YAG laser. Variable input factors are considered as the laser energy (or the relevant power), pulse duration and pulse repetition rate. Results indicated that the DWCNTs increased the PMMA’s surface electrical conductivity from 10-15 S/m to 0.813×103 S/m while the MWCNTs raised it to 0.14×103 S/m. Hence, the DWCNTs achieved an increase of almost 6 times than that for the MWCNTs. Moreover, the former increased the thermal conductivity of the surface by 8 times and the later by 5 times.