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.
This study was conducted on Lake Hamrin situated in Diyala governorate, focal Iraq, between latitudes 44º 53ʹ 26.16 '- 45º 07 ʹ 28.03ʺ and 34º 04ʹ 24.75ʺ ــ 34º 19ʹ 12.74ʺ . As in this study, the surface area of Hamrin Lake was calculated from satellite images during the period from October 2019 to September 2020, with an average satellite image for each month, furthermore,by utilizing the Normalized Differences Water Index (NDWI), the largest surface area was 264,617 km2 for October and the lowest surface area 140.202 km2 for September. The surface temperature of the lake water was also calculated from satellite images of the Landsat 8 satellite, based on ban
... Show MoreThe compound 3-[4Ì„-(4Ë-methoxy benzoyloxy) benzylideneamino]-2-thioxo-imidazolidine-4-one [III] was prepared from the cyclization of thiosemicarbazone [II] with
ethyl α -chloroacetate in the presence of fused sodium acetate. Treatment the later compound
with acetic anhydride yielded the corresponding 1-Acetyl-3-[ 4Ì„- (4Ë- methoxy benzoyloxy)
benzylideneamino] – 2 – thioxo -imidazolidine-4-one [IV]. 1,3-Oxazepine derivatives [V]a-d
and [VI]a-d are obtained from the reaction of compounds[III] and [IV] with different acid
anhydrides, in dry benzene. The FTIR and
1
HNMR spectroscopy are indicated a good
evidence for the formation of the synthesized compounds. Some of the synthesized
The 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 MorePrediction of accurate values of residual entropy (SR) is necessary step for the
calculation of the entropy. In this paper, different equations of state were tested for the
available 2791 experimental data points of 20 pure superheated vapor compounds (14
pure nonpolar compounds + 6 pure polar compounds). The Average Absolute
Deviation (AAD) for SR of 2791 experimental data points of the all 20 pure
compounds (nonpolar and polar) when using equations of Lee-Kesler, Peng-
Robinson, Virial truncated to second and to third terms, and Soave-Redlich-Kwong
were 4.0591, 4.5849, 4.9686, 5.0350, and 4.3084 J/mol.K respectively. It was found
from these results that the Lee-Kesler equation was the best (more accurate) one
A lot of previous studies are concerned with the evaluation of the anti-inflammatory activity of medicinal plants because it considered cheap and are believed to possess minimal side effects. Leucaena leucocephala didn’t evaluate globally for its anti-inflammatory effect yet though some of it’s already separated and identified secondary metabolites were studied and proved to exert many pharmacological activities besides their effect on lowering the pro-inflammatory cytokines like TNF-α and IL-6. So, there was an interest to evaluate the biological effect of Leucaena leucocephala as a novel anti-inflammatory agent was the first motivation to start an in vivo study using a rat population. The N-butanol and ethyl acetate extracts were cho
... Show MoreOrganophosphorus 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 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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