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.
Objectives: To identify the frequency and types of microsatellite instability among a group of sporadic CRC patients and to correlate the findings with clinicopathological characteristics. Methods: During an 8-month period, all patients with sporadic CRC who attended to two teaching hospitals in Baghdad, Iraq were recruited to this cross-sectional study regardless of age, sex, ethnicity, or tumor characteristics. Demographic, clinical, and histopathological features were recorded. DNA was extracted from FFPE-blocks of the resected tumors and normal tissues. PCR amplification of five microsatellite mononucleotide repeat loci (BAT25, BAT26, NR-21, NR-24, and MONO-27) and 2 pentanucleotide repeat control markers (Penta C and Pent
... Show MoreThe various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and
... Show MoreThe present study was performed to detect the molecular and the phylogenetic identification of species that belonging to the genus of Moniezia Blanchard, 1891 which affected intestines of sheep in Al-Diwaniyah city, Iraq; fifty intestine samples were sought for the infestation of Moniezia spp. from the city slaughterhouse from 1 October to 30 November 2017, this tapeworm was found to infest the intestines of 13 sheep.
For morphological identify the genus of this tapeworm, eggs from one gravid proglottid of the thirteen worms were examined, polymerase chain reaction (PCR) and the PCR-product-based sequencing were applied on 4 Moniezia tapeworms targeti
... Show MoreThis study aimed to isolate and identify Cryptococcus species from three distinct sources: sputum samples of pigeon fanciers, dried pigeon droppings, and eucalyptus tree leaves. A total of 150 specimens were collected over a two-month period, comprising 50 samples each from human sputum, pigeon droppings collected across various areas of Baghdad, and eucalyptus leaves obtained from the Baghdad College of Veterinary Medicine. All samples were cultured on Sabouraud dextrose agar supplemented with chloramphenicol and incubated at 25°C for 2–3 days. From the initial cultures, 20 isolates presumptively identified as Cryptococcus spp. were obtained: 6 isolates (12%) from human sputum, 9 isolates (18%) from pigeon droppings, and 5 isol
... Show MoreAbstract: 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 MoreThis 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.
I'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
In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k
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