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.
Objective: Benzoxazole derivatives have antifungal, anticancer, antibacterial, and anticonvulsant function. Encouraged by this comment, we agreed to synthesize new Benzoxazole compounds connected to the bases of Schiff's. Methods: 2,4-diaminophenol (1) was prepared by the reaction of 2,4-dinitrophenol and sodium dithionate. Compound (1) reacted with either acetic acid to afford compound (2) or with formic acid to afford compound (3). The Schiff bases were preparation from the reaction condensing reaction of compound (2) or (3) and aromatic aldehydes or ketone; [p-nitrobenzaldehyde, p-hydroxybenzaldehyde, p-chlorobenzaldehyde, p-bromoacetophenone and terephthaldehyde]. Results: FTIR and 1H-NMR spectroscopy characterized all of the pr
... Show MoreMulti-carrier direct sequence code division multiple access (MC-DS-CDMA) has emerged recently as a promising candidate for the next generation broadband mobile networks. Multipath fading channels have a severe effect on the performance of wireless communication systems even those systems that exhibit efficient bandwidth, like orthogonal frequency division multiplexing (OFDM) and MC-DS-CDMA; there is always a need for developments in the realisation of these systems as well as efficient channel estimation and equalisation methods to enable these systems to reach their maximum performance. A novel MC-DS-CDMA transceiver based on the Radon-based OFDM, which was recently proposed as a new technique in the realisation of OFDM systems, will be us
... Show MoreABSTRACT : This research involves the synthesis of five to seven heterocyclic compounds starting with Schiff’s bases which derived from oxime as a starting material. 1.3-oxazepine derivatives were prepared from adding different anhydrides to the Schiff bases, tetrazole and thiazolidinone derivatives synthesized from add sodium azide and thioglycolic acid to the same Schiff’s bases as a five members ring. Pyrimidine derivatives were prepared after the reaction of the azomethine group with acetyl chloride and then urea and thiourea to synthesis on derivatives contain the six members ring. Another step included identified and confirmed these compounds by FT- IR, 1HNMR, TLC and 13CNMR finally, step included the assay of biological activity
... Show MoreA new series of Schiff bases compounds , containing an azomethine linkage was synthesized and expected to be biologically active .The structures of these compounds were identified by IR , Uv/vis spectra , melting points and followed by T.L.C.The biological activity of these compounds was studied
We described herein the synthesized and characterized of new bent and liner core compounds containing thiazolidin-4-one ring[XI-XIII] and [XIV-XVI] respectively. These compounds synthesized by sequence reactions starting from reaction resorcinol or hydroquinone with chloracetyl chloride to yield compounds [I] and [II] ,then the later compounds reactant with 4-hydroxybenzylaldehyde to product dialdehyde compounds [III] and [IV] .The Schiff bases compounds[V-VII] and [VIII-X] synthesized from reaction the compound [III] or [IV] with different aromatic amines, while the bent and liner core mesogens containing thiazolidin-4-one ring [XI-XIII] and [XIV-XVI] synthesized from reaction Schiff bases compounds[V-VII] or [VIII-X] with thioglycolic aci
... Show MoreThe radial wave functions of the generalise dWoods–Saxon (GWS) potential within the two-body model of (Core + n) have been used to study the ground-state density distributions of protons, neutrons and matter and the associated root mean square (rms) radii of neutron-rich 14B, 22N, 23O and 24F halo nuclei. The calculated results show that the radial wave functions of the generalised Woods–Saxon potential within the two-body model succeed in reproducing neutron halo in these exotic nuclei. Elastic electron scattering form factors for these nuclei are studied by combining the charge density distributions with the plane-wave Born approximation (PWBA).
A new 4-thiazolidinone, substitutedbenzylidene-thiazolidinone and tetrazole were synthesized from thiosemicarbazone and hydrazone. The thiosemicarbazone was prepared by the reaction of thiosemicarbazide with aldehyde derivative from L-ascorbic acid in absolute ethanol using glacial acetic acid as a catalyst. 1, 3-thiazolidin-4-ones were synthesized from the condensation of thiosemicarbazones with chloroacetic acid in presence of anhydrous sodium acetate. A 1, 3- thiazolidine-4-one was reaction with several 4-substitutedaldehydes to produce new derivatives with a double bond at the position-5 of the 4-thiazolidinone ring. While the tetrazole compounds were synthesized by 1, 3-cycloaddition reaction of sodium azide and hydrazone compounds in
... Show MoreOne-hundred and twenty Iraqi women (60 single women and 60 married women) with age ranges from (17-49) years have been involved in this study to estimate the levels of anti-mullerian hormone (AMH) and follicle stimulating hormone (FSH) as markers of ovarian aging. The descriptive data [age, body mass index (BMI), age at menarche, duration of menarche] have been recorded. Blood samples were collected from the studied women to determine the levels of AMH and FSH. The results revealed non-significant (p>0.05) differences in levels of AMH and FSH between single women and married women. A significant negative correlation was observed between AMH levels and age in single women (r=-0.519, p<0.05) and married women (r=-0.433, p<0.05). A no
... Show MoreFour antimony compounds were used in this inves as additives to retard combustion of unsaturated polyester and epoxy resins, namely: 1. Tetraethyl ammonium tribromoethylantimonates (additive I). 2. Tetraethyl ammonium chlorodibromoethylantimonates (additive II). 3. Tetraethyl ammonium trichloroethylantimonates (additive III). 4. Tetraethyl ammonium bromodichloroethylantimonates (additive IV). The effects of these additives on flammability of unsaturated polyester and epoxy resins have been studied by using sheets of the resins with weight percentages of (0.5,1.0,1.5,2.0,2.5&3.0%) of the additives in dimensions of (150 X150X3)mm .Three standard test methods were used to measure the flame retardation which are: (ASTM:D -2863), (ASTM:D-635
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