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.
Finding communities of connected individuals in complex networks is challenging, yet crucial for understanding different real-world societies and their interactions. Recently attention has turned to discover the dynamics of such communities. However, detecting accurate community structures that evolve over time adds additional challenges. Almost all the state-of-the-art algorithms are designed based on seemingly the same principle while treating the problem as a coupled optimization model to simultaneously identify community structures and their evolution over time. Unlike all these studies, the current work aims to individually consider this three measures, i.e. intra-community score, inter-community score, and evolution of community over
... Show MoreBackground: The synthesis and characterization of novel liquid crystalline compounds have garnered signi|cant attention due to their potential applications in biomedical sciences, including drug delivery systems, biosensing, and diagnostic tools. This study focuses on synthesizing and characterizing new thiazolothiadiazole-based liquid crystals and evaluating their mesophase properties. Methods: A series of novel compounds containing 5H-thiazolo[4,3−b][1,3,4] thiadiazole units were synthesized via multi-step chemical reactions. The synthesis involved the reaction of chloroethyl acetate with 4−hydroxybenzaldehyde to yield an aldehyde intermediate, followed by subsequent transformations using hydrazine hydrate, ethylacetoacetate, and 1,2
... Show MoreThe synthesis, characterization and liquid crystalline properties of N4,N40-bis((1 H-benzo[d]imidazol-2- yl)methyl)-3,30-dimethyl-[1,10-biphenyl]-4,40-diamine and of their corresponding Mn(II), Fe(II), Ni (II), Cu(II), and Zn(II) complexes are described. The ligand and complexes have been characterized by elemental analysis, magnetic susceptibility measurements (meff), conductometric measurements and Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance (1H NMR), (13C-NMR) and UV–Vis spectroscopy. Spectral investigations suggested octahedral coordination geometrical arrangement for M(II) complexes. The phase transition temperatures were detected by differential scanning calorimetry (DSC) analysis and the phases are confirmed by op
... Show MoreThe synthesis, characterization and liquid crystalline properties of N4,N40-bis((1 H-benzo[d]imidazol-2- yl)methyl)-3,30-dimethyl-[1,10-biphenyl]-4,40-diamine and of their corresponding Mn(II), Fe(II), Ni (II), Cu(II), and Zn(II) complexes are described. The ligand and complexes have been characterized by elemental analysis, magnetic susceptibility measurements (meff), conductometric measurements and Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance (1H NMR), (13C-NMR) and UV–Vis spectroscopy. Spectral investigations suggested octahedral coordination geometrical arrangement for M(II) complexes. The phase transition temperatures were detected by differential scanning calorimetry (DSC) analysis and the phases are confirmed by op
... Show MoreThe synthesis, characterization and liquid crystalline properties of N4,N40 -bis((1 H-benzo[d]imidazol-2- yl)methyl)-3,30 -dimethyl-[1,10 -biphenyl]-4,40 -diamine and of their corresponding Mn(II), Fe(II), Ni (II), Cu(II), and Zn(II) complexes are described. The ligand and complexes have been characterized by elemental analysis, magnetic susceptibility measurements (meff), conductometric measurements and Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance (1 H NMR), (13C-NMR) and UV–Vis spectroscopy. Spectral investigations suggested octahedral coordination geometrical arrangement for M(II) complexes. The phase transition temperatures were detected by differential scanning calorimetry (DSC) analysis and the phases are confirmed
... 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 MoreKE Sharquie, AA Noaimi, RA Flayih, Am J Clin Res Rev, 2020 - Cited by 4
Background: Periodontitis (PD) is well-known chronic disease affecting the periodontal ligament and alveolar bone, Osteoarthritis (OA) is a chronic joint disease with compound reasons characterized by synovial inflammation, subchondral bone remodeling, also the formation of osteophytes, that cause cartilage degradation. Chronic periodontitis and osteoarthritis are considered widely prevalent diseases and related to tissue destruction due to chronic inflammation in general health and oral health. The aim of this study is todetermine the association of chronic periodontitis and osteoarthritits in patients by analysing tumor necrosis factor alpha TNFα and high sensitive c-reactive protein (hsCRP) in the serum. Materials and Method: A tot
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