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.
Many previous investigations have found quercetin to be a powerful antioxidant and antitumor flavonoid, but its poor bioavailability has limited its use. This current study investigated the effects of two newly synthesized Quercetin Schiff bases containing 2-amino thiadiazole-5-thiol (Q1), and its benzyl derivatives (Q2) on MCF-7 human breast cancer cells. Cell viability and apoptosis were assessed to determine the toxic effects of Q1 and Q2. Cytotoxicity valuation showed that both compounds inhibited MCF-7 cell growth, and lactate dehydrogenase (LDH) activity increased in a dose-dependent aspect compared to the control group. Comet assay results observed that Q1 and Q2 induce more serious DNA damage than the control (untreated cell
... Show MoreBacterial water pollution is a genuine general wellbeing concern since it causes various maladies. Antimicrobial nanofibers can be integrated by incorporating nanobiocides, for example, silver nanoparticles into nanofibers. Nylon 6 was dissolved in formic acid at a concentration of (25 wt. %) and tough antibacterial (AgNO3/Nylon) nanofibers were produced utilizing electrospinning system. Polymer solution was tested before accomplishing electrospinning process to acquire its surface tension, electric conductivity and viscosity, where every one of those parameters increased relatively with increasing concentration of (AgNO3) additions. SEM and EDX spectra were utilized to focus on the morphology, surface elemental mem
... Show MoreThe optimum design is characterized by structural concrete components that can sustain loads well beyond the yielding stage. This is often accomplished by a fulfilled ductility index, which is greatly influenced by the arrangement of the shear reinforcement. The current study investigates the impact of the shear reinforcement arrangement on the structural response of the deep beams using a variety of parameters, including the type of shear reinforcement, the number of lacing bars, and the lacing arrangement pattern. It was found that lacing reinforcement, as opposed to vertical stirrups, enhanced the overall structural response of deep beams, as evidenced by test results showing increases in ultimate loads, yielding, and cracking of
... Show MoreDevelopment and population expansion have the lion's share of driving up the fuel cost. Biodiesel has considerable attention as a renewable, ecologically friendly and alternative fuel source. In this study, CaO nanocatalyst is produced from mango leaves as a catalysis for the transesterification of waste cooking oil (WCO) to biodiesel. The mango tree is a perennial plant, and its fruit holds significant economic worth due to its abundance of vitamins and minerals. This plant has a wide geographical range and its leaves can be utilized without any negative impact on its growth and yield. An analysis was conducted to determine the calcium content in the fallen leaves, revealing a significant quantity of calcium that holds potential fo
... Show MoreThe optimum design is characterized by structural concrete components that can sustain loads well beyond the yielding stage. This is often accomplished by a fulfilled ductility index, which is greatly influenced by the arrangement of the shear reinforcement. The current study investigates the impact of the shear reinforcement arrangement on the structural response of the deep beams using a variety of parameters, including the type of shear reinforcement, the number of lacing bars, and the lacing arrangement pattern. It was found that lacing reinforcement, as opposed to vertical stirrups, enhanced the overall structural response of deep beams, as evidenced by test results showing increases in ultimate loads, yielding, and cracking of
... Show MoreThe middle Cenomanian – early Turonian Mishrif Formation, a major carbonate reservoir unit in southern Iraq, was studied using cuttings and core samples and wireline logs (gamma‐ray, density and sonic) from 66 wells at 15 oilfields. Depositional facies ranging from deep marine to tidal flat were recorded. Microfacies interpretations together with wireline log interpretations show that the formation is composed of transgressive and regressive hemicycles. The regressive hemicycles are interpreted to indicate the progradation of rudist lithosomes (highstand systems tract deposits) towards distal basinal locations such as the Kumait, Luhais and Abu Amood oilfield areas. Transgressive hemicycles (transgressive systems tract deposits)
... Show MoreThe introduction of concrete damage plasticity material models has significantly improved the accuracy with which the concrete structural elements can be predicted in terms of their structural response. Research into this method's accuracy in analyzing complex concrete forms has been limited. A damage model combined with a plasticity model, based on continuum damage mechanics, is recommended for effectively predicting and simulating concrete behaviour. The damage parameters, such as compressive and tensile damages, can be defined to simulate concrete behavior in a damaged-plasticity model accurately. This research aims to propose an analytical model for assessing concrete compressive damage based on stiffness deterioration. The prop
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