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 work involved the successful synthesis of three new Schiff base complexes, including Ni(II), Mn(II), and Cu(II) complexes. The Schiff base ligand was created by reacting the malonyldihydrazide molecule with naphthaldehyde, and the final step involved reacting the ligand with the corresponding metallic chloride yielding pure target complexes. FTIR, 1 H NMR, 13 C NMR, mass, and UV/Vis spectroscopies were used to comprehensively characterize the produced complexes. These substances have been employed in this study to photo-stabilize polystyrene (PS) and lessen the photo-degradation of its polymeric chains. Several methods, including FTIR, weight loss, viscosity average molecular weight, light and atomic force microscopy, and energy disper
... Show MoreBackground: Synthetic hydroxyapatite,(Ca10(PO4)6(OH2) can directly bond to bones without infection and fibrous encapsulation, thus is regarded as bioactive and biocompatible. The aim of the study was the estimation of microarchitecture bone parameters include bone mass (gm/cm2) cortical bone width (mm), thread width (mm), marrow space star volume analysis (V*m) and osteoblast, osteocyte cell number. Materials and methods: Ninety-six (96) commercially pure titanium CpTi) used in this study, (48) implants were coated with HA by dipping coating and (48) implants were used as control. They were inserted in (32) Newzland white rabbits and followed for 2 & 6 weeks. Mechanical torque removal test and histomorphometric analysis of bone microarchit
... Show MoreBackground: the oral cavity is consider to be an open ecosystem, with the balance between the microorganism’s entrance and the defenses of the host. The initiation of periodontitis has been associated with restricted kinds of anaerobic bacteria, such as Aggregatibacter actinomycetemcomitans (A.a) and Porphyromonas gingivalis (P.g) in plaque subgingivally. Ozone has a biological effects on bacteria due to oxidation of bio-molecules and its toxins. The aim is to determine and compare the antimicrobial effect of gaseous ozone and ozonized water on the growth of isolated anaerobic bacteria (A.a and P.g) when exposed to different time intervals. Materials and methods:This experiment is done byozone generator OLYMPIC- III(600mg/hr) to gene
... Show MoreAn experimental and theoretical works were carried out to model the wire condenser in the domestic refrigerator by calculating the heat transfer coefficient and pressure drop and finding the optimum performance. The two methods were used for calculation, zone method, and an integral method. The work was conducted by using two wire condensers with equal length but different in tube diameters, two refrigerants, R-134a and R-600a, and two different compressors matching the refrigerant type. In the experimental work, the optimum charge was found for the refrigerator according to ASHRAE recommendation. Then, the tests were done at 32˚C ambient temperature in a closed room with dimension (2m*2m*3m). The results showed that th
... Show MoreBilosomes are nanocarriers that contain bile salts in their vesicular bilayer, thereby enhancing their flexibility and durability in the gastrointestinal tract. Unlike conventional vesicular systems they provide distinct advantages such as streamlined manufacturing procedures, cost efficiency, and improved stability. The main objective of this study was to attain a comparison of the pharmacokinetic parameters of nisoldipine (NSD) after administering an ordinary NSD suspension and an NSD-loaded bilosome suspension. The study used 60 Swiss albino rats weighing 200±15 g and divided into two groups (n=30 each). A dose of 2.2 mg/kg of NSD was administered from the ordinary NSD suspension to the rats of the first group and the same dose
... Show Morethe traumatic memory of their ancestors. The novel navigates sites of trauma, memory, and blues music while resisting the bourgeoisie-capitalist relationships that permeated not only white society but also African American communities. Jones’s novel presents the plight of an African American woman, Ursa, caught between the memory of her enslaved foremothers and her life in an emancipated world. The physical and spiritual exploitation of African American women who bear witness to the history of slavery in Corregidora materializes black women’s individuality. This article is framed by trauma studies as well as the Marxists’ concepts of commodification, accumulation, and production. Ursa, one of the Corregidora women, represents
... Show MoreCrop yield prediction is a critical measurement, especially in the time when parts of the world are suffering from farming issues. Yield forecasting gives an alert regarding economic trading, food production monitoring, and global food security. This research was conducted to investigate whether active optical sensors could be utilized for potato (Solanum tuberosum L.) yield prediction at the mid.le of the growing season. Three potato cultivars (Russet Burbank, Superior, and Shepody) were planted and six rates of N (0, 56, 112, 168, 224, and 280 kg ha−1), ammonium sulfate, which was replaced by ammonium nitrate in the 2nd year, were applied on 11 sites in a randomized complete block design, with four replications. Normalized difference ve
... Show MoreThis paper deals with the preparation of new monomers and polymers which including heterocyclic unit. The diacid chlorides compounds [1-3] were prepared from the reaction of glutaric acid, adipic acid, terephthalic acid with thionyl chloride. Succinic acid reacted with ethanol to produce compound [4]. Compound [4] reacted with hydrazine hydrate to obtain succinic hydrazide [5].Compound [5] reaction with CS2 and KOH in absolute ethanol to produce compound [6].The polymers [7-12] have been created by reacting diacid chlorides compounds [1-3] with compound[5] or [6] in dry pyridine with some drops of DMF. The topology of produced compounds has characterized through their spectral and analytical data as in FT-IR spectra, Thermal analysis [DSC,
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