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.
Organophosphorus insecticide and growth regulator namely Ethephon (2-chloroethylphosphonic acid) are widely used as a ripening process accelerator and a cultivation duration inhibitor. Pomegranate extract (PPE) has recently been taken into consideration due to its pharmacological effects especially those associated with renal diseases. Thus, this study aims to investigate the possible protective effect of PPE against ethephon-induced nephrotoxicity in rats. In this study four groups of adult male rats were divided into control group, PPE 400 mg/kg group, Ethephon 250 mg/kg group, and finally, PPE + Ethephon group (treated with the same dose of PPE group and Ethephon group). In the current study, kidney function parameters (KIM-1, creatin
... Show MoreThe study aimed to : - To determine whether there are significant differences between Fartlek training and the increase in the molecular biology (VEGF - basal fibroblast growth factor) for arena and field players in an (800m) youth event. - Determine whether there are statistically significant differences between Fartlek training and the increase in molecular biology and some physical variables for the players (800m) in the arena and field for youth. - Determine whether the Fartlek training method is the most appropriate to achieve statistically significant differences in the research variables for the players (800m) in the arena and field for youth. The researchers used the experimental method for its suitability and the nature of the rese
... Show MoreThis study was carried out for direct detection of typhi and some of its multidrug resistance genes(tem,capt,gyrA&sul2)which encode for resistance to (Ampicillin, Chloramphenicol,Ciprofioxacin,Co-trimoxazole)by using Polymerase Chain Reaction technique .(71)blood samples for people suffering from typhoid fever symptoms depending on the clinical examination and (25)for control were collected. The results investigation for flic gene which encode for flagellin protein indicated that only (19)with percentage of (26,76%)gave appositive results while all control had a negative ones. Investigation for antibiotic resistance drug in samples which show positive results for flic gene showed that there is a multidrug for all antibiotics with (94.7
... Show MoreBackground: Systemic sclerosis (SSc) is a chronic autoimmune illness, which is consider by three main features: Sclerotic changes in the skin and internal organs, Vasculopathy of small blood vessels, Particular autoantibodies (1). The most important autoantibodies appeared significantly in SSc patients are anti-topoisomerase I autoantibody (Scl-70), anti-centromere autoantibody (ACA), and anti-RNA polymerase III autoantibody (RNAP3) (2). Anti-centromere antibodies (ACA) are infrequent in rheumatic conditions and in healthy persons but occur commonly in limited systemic sclerosis (CREST syndrome), and rarely appeared in the diffuse form of systemic sclerosis (3). Anti-Ro/SSA and antiLa/SSB, antibodies directed against Ro/La ribonucleoprot
... Show MoreSystemic lupus erythematosus (SLE) is the prototypic multisystem autoimmune disorder with a broad spectrum of clinical presentations encompassing almost all organs and tissues. Aimes of study determination of integrin- linked kinase 1(ILK-1) and anti-smith antibody(ASAB) levels in serum of Iraqi patients with systemic lupus erythematosus, in addition, that ILK-1 may be as a diagnostic marker of SLE disease, and study the effect of systemic lupus erythematosus on renal function in these patients. This study included 100 females’ patients with systemic lupus erythematosus attending to the Rheumatology Unit in Baghdad Teaching Hospital, Medical City, (Baghdad), in addition to 30 healthy females as controller group were chosen without any chr
... Show MoreAbstract: Chalcones were used to synthesis series of 2-pyrazoline derivatives and evaluated their antimicrobial and anti-inflammatory activities (E)-1,3-diphenylprop-2-en-1-one (1-5) were synthesized by Claisen-Schmidt Condensation method through the reaction of acetophenone with five various para substituted benzaldehyde in presence of KOH, the reaction monitoring by TLC and the result intermediates were checked by melting point and FT-IR Various 2-Pyrazoline derivatives were prepared by one pot reaction that involved the refluxing of (E)-1,3-diphenylprop-2-en-1-one (1–5) and Hydrazine monohydrate in the presence of glacial acetic acid for 24 hours at a temperature of (45–50) °C fo
... Show MoreAn increasing number of emerging contaminants have been detected in surface waters, sediment, soil and ground water in different locations in the world, which is a new environmental challenges need an actual concern for international scientific and legislative communities.
The nonprescription and huge used pharmaceuticals ibuprofen and diclofenac sodium will be focused in this study. New adsorbent developed using cheap inorganic clay material (bentonite) and organic polymer polyureaformaldehyde (PUF), the combination of these two materials gave the surface more roughness with wide active site distribution. Batch adsorption experiment performed to each pharmaceutical individually to determine the optimum separat
... Show MoreObjective: Chronic periodontitis (CP) is a common inflammatory disease that causes destruction to the supporting tissues of the teeth. Many treatment modalities tried to stop the disease progression. Platelet-rich plasma (PRP) is one of the regenerative methods that used in adjunct to conventional periodontal treatment. The aim of this study was to evaluate the anti-inflammatory effect of PRP by monitoring the lymphocyte count before and after its application to the periodontal pocket. Materials and Methods: Twenty patients, with CP and a pocket depth equal to or deeper than 4 mm, subjected to scaling, root planing, and PRP injection into the pocket. The lymphocyte count measured before an
The present study provides a new insight into valuable information on the diverse structure of the Anisakid population and discusses the limited species richness in the Nemipterus japonicus (Bloch,1791) (Perciformes, Nemiperidae). The fishing area consists of various locations in the Arabian Gulf (29°58 0 33 00 N48°28 0 20 E). A total of 315 marine fish were examined, (n=287) were infected. Larval stages (n= 763) encysted within the mesenteries peritoneum and viscera of fish organs were isolated, with a prevalence of 91.11% of infection and, the intensity was 2.65. Molecular analysis was carried out on thirty individuals who have examined the morphology and showed some appearance differences, by amplifying internal transcribed spacers
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