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.
In this paper, a single-phase boost type ac-dc converter with power factor correction (PFC) technique is designed and implemented. A current mode control at a constant switching frequency is used as a control strategy for PFC converter. The PFC converter is a single-stage singleswitch boost converter that uses a current shaping technique to reshape the non-sinusoidal input current drawn by the bulky capacitor in the conventional rectifier. This technique should provide an input current with almost free-harmonics, comply with the IEC61000-3-2 limits, and a system operates with near unity power factor. The other function of the boost converter that should be
accomplished is to provide a regulated DC output voltage. The complete designed
Civil society organizations in Iraq have become a community hard case dispensable as the link between the state institutions and their leaders, and between citizens of different orientations and age groups, as it represents the diversity of the terms of reference and understanding of the laws and standards of Universal Declaration of Human Rights, which requires governments to provide supplies president of its citizens to live in dignity, direct and Msasha in the life of society and the dictates we scientific our role in achieving scientific benefit and transfer of expertise to the community has become imperative for the researcher to campaign in the midst of the scientific research of the slogans of those or
... Show MoreThe effects of T-shaped fins on the improvement of phase change materials (PCM) melting are numerically investigated in vertical triple-tube storage containment. The PCM is held in the middle pipe of a triple-pipe heat exchanger while the heat transfer fluid flows through the internal and external pipes. The dimension effects of the T-shaped fins on the melting process of the PCM are investigated to determine the optimum case. Results indicate that while using T-shaped fins improves the melting performance of the PCM, the improvement potential is mainly governed by the fin’s body rather than the head. Hence, the proposed T-shaped fin did not noticeably improve melting at the bottom of the PCM domain; additionally, a flat fin is ad
... Show MoreAzo dyes like methyl orange (MO) are very toxic components due to their recalcitrant properties which makes their removal from wastewater of textile industries a significant issue. The present study aimed to study their removal by utilizing aluminum and Ni foam (NiF) as anodes besides Fe foam electrodes as cathodes in an electrocoagulation (EC) system. Primary experiments were conducted using two Al anodes, two NiF anodes, or Al-NiF anodes to predict their advantages and drawbacks. It was concluded that the Al-NiF anodes were very effective in removing MO dye without long time of treatment or Ni leaching at in the case of adopting the Al-Al or NiF-NiF anodes, respectively. The structure and surface morphology of the NiF electrode were inves
... Show MoreThe work involves synthesis of new Schiff bases ([V] a, b and [VI] a, b), pyrazoles [VII] a, b and pyrazolines [VIII] a, b derivatives containing isoxazoline unit starting with chalcones. 4-bromoacetophenone was reacted with 4-hydroxybenzaldehyde or 4-hydroxyacetophenone was reacted with 4-bromobenzaldehyde in basic medium to give chalcone by Claisen-Schemidt reaction. The chalcons [I] a, b was reacted with hydroxylamine hydrochloride to form isoxazolines [II] a, b. which were reacted with ethyl chloro acetate in basic medium to get ester compounds [III] a, b. The condensation new ester [III] a, b with hydrazine hydrate80% yieldedacid hydrazide [IV] a, b. The later compound refluxing with 4-substituted benzaldehyde in dry benzene to give Sc
... Show MoreThe work involves synthesis of new Schiff bases ( [V]a, b and [VI]a, b), pyrazoles[VII]a, b and pyrazolines[VIII]a, b derivatives containing isoxazoline unit starting with chalcones. 4bromoacetophenone was reacted with 4-hydroxybenzaldehyde or 4-hydroxyacetophenone was reacted with 4-bromobenzaldehyde in basic medium to give chalcone by Claisen-Schemidt reaction. The chalcons [I]a, b was reacted with hydroxylamine hydrochloride to form isoxazolines [II]a, b. which were reacted with ethyl chloro acetate in basic medium to get ester compounds[III]a, b .The condensation new ester[III]a, b with hydrazine hydrate80% yieldedacid hydrazide [IV]a, b.The later compound refluxing with 4-substituted benzaldehyde in dry benzene to
... Show MoreTotal flavonoid contents, reductive ability and radical scavenging activity were studied in the methanol extracts of Arum maculatum L. and Physalis peruviana L. The results revealed that A. maculatum extract had total flavonoids of 535.3±109.9 µg/ml, which was significantly higher than the recorded flavonoids in P. peruviana extract (352.0±12.7 µg/ml). Assessment of reductive ability revealed that both extract were effective in such activity and concentration-dependent. The highest absorbance was found at the concentration 0.64 mg/ml of A. maculatum methanol extract (0.929±0.006), which was significantly higher (P ≤ 0.05) than the corresponding concentration of P. peruviana extract (0.850
... Show MoreThe fresh water ecosystem constitute an essential and very important for human life, for this reason it should be kept away from all the chemical pollutants including the pesticides The best way for Fighting harmful insects.(such as Anophles larvae) is by the biological control.
In the present study two species of Cyclopoida: Copepod, Mesocyclops hyalinus and Cyclops agilis آ were used as predators for Anophles larvae.
The data showed that the percentages of predation were 65% and 56%
forM. hyalinus and C. agilis respectively
and the means of predation were 1.3 larvae/ female and 1.1
... Show More