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.
Abstract: Coronavirus disease 2019 (COVID-19) is an infectious disease with severe acute respiratory syndrome and first recognized in Wuhan, China, and it has since spread to the world, resulting in the coronavirus pandemic to 2020. The present study aimed to evaluate Molecular study of some types of vaginal fungi isolated from recovered women from Covid-19 in Baghdad governorate. The study was conducted on 213 samples collected between December 2021 and March 2022, where the number of positive samples reached 188 with percentage 88.26%, while the number of negative samples reached 25 with percentage 11.73% by taking vaginal swabs from various female patients in Al- Kadhimiya Teaching Hospital. Three of Candida spp. were isolated: Candida a
... Show MoreThree Schiff bases from Benzaldehyde and Salicylaldehyde have been synthesized (A, 1and 2) and two of them (1and 2) have been tested for anti-inflammatory activity. The p-aminobenzene sulfonamide has been synthesized from acetanilide through the addition of excess chlorosulfonic acid then concentrated ammonia solution; Schiff base of this derivative (2) exhibited good level of activity against egg-white induced edema in rat hind paw, while the other tested derivative exhibited no activity.
Key words: Schiff bases, sulfonamide derivatives, salicylaldehyde
There is a correlation between the occurrence of anxiety and the production of inflammatory mediators, and red ginger rhizome is a well-known herbal product with a high content of phenolic and flavonoid compounds that can be used as anti-inflammatories and antioxidants. The aim of study to evaluate the effect of red ginger as antianxiety in mice (Mus musculus) BALB/c strain by measuring levels of TNF-α, IL-6 and IL-10. Anxiety model mice were carried out by giving treatment with the Forced Swimming Test (FST) for 7 days then assessed by carrying out the Elevated Plus Maze for Mice (EPM) test for one day. After the treatment, the anxiety mice model was made, followed by administration of red ginger ethanol extract therapy for 14 days.
... Show MoreI've made extensive studies on the distribution of the electric field stable heterogeneous within intensive that contain metal rings with slope diagonal positive to a site halfway to be in its maximum value, followed by decline negative and equally to the other end of the concentrated distributed by electric stable thanking sequentially and have focused empirical studies in the pastthe molecules that you focused Pantqaúha during passage
This work deals with separation of the aromatic hydrocarbons benzene, toluene, and xylene (BTX) from reformate. The separation was examined using adsorption by molecular sieve zeolite 13X in a fixed bed process. The concentration of aromatic hydrocarbons in the influent and effluent streams was measured using gas chromatography. The effect of flow rate and bed length of adsorbent on the adsorption of multicomponent hydrocarbons and adsorption capacity of molecular sieve was studied. The tendency of aromatic hydrocarbons adsorption from reformate is in the order: benzene >toluene>xylenes.
Abstract
Antibiotic treatment of S.typhi is difficult as compared to treatment of acute infection. Antibiotic resistance carried against S.typhi by using 6 kinds of antibiotics from different classes, their results showed that all isolates were high resistance to Ampicillin (99%), Gentamicin (98%), Amikacin (79%) and less resistances Trimethoprim (55%) , Imipenem (60%) and Ceftriaxone(66%) .
The present study focused on the molecular detection of Wzx flippase, Wzy polymerase genes in some Salmonella typhi isolates, Samples were collected from typhoid patients by classical lab work. Antibiotics susceptibilit
... Show MoreKlebsiella infections in the oral cavities of both humans and dogs have been increasingly reported and are associated with various buccal infections, as well as systemic infections. These infections appear to be rising particularly among pets and their owners, suggesting a possible bidirectional transmission between humans and dogs. Therefore, this study aimed to investigate the potential link of mixed infections involving Klebsiella pneumoniae and Enterococcus spp. Buccal cavity samples were collected from humans (n = 25) and dogs (n = 25). Samples were initially enriched in tryptic soy broth and subsequently cultured on tryptic soy agar, MacConkey agar, and blood agar. All isolates were identified using the VITEK 2 system, and eight selec
... Show MoreTo determine the relationship between herpes simplex virus 1, 2 and neurological disorders, sixty samples from patients with neurological diseases were collected (40 patients with Multiple sclerosis and 20 patients with Parkinson’s disease) all of whom attended both the Neurological science Hospital as well as the Neuropathology consultation Department in Baghdad Hospital In Iraq. The samples were collected in the time frame between November 2017 and April 2018. The ages of the patients that were investigated were between (17-76) years and compared to a control group consisting of 25 samples collected from apparently healthy individuals. All the studied groups were subjected to the measurement of anti-HSV 1, 2 IgG antibodies by the means
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