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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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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.

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Publication Date
Mon May 15 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Novel Schiff Bases Containing Isoxazoline or Pyrazoline Unit
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  This work involves synthesis of novel Schiff bases derivatives contining isoxazoline or pyrazoline units starting with chalcons . 4-Aminoacetophenone was react with pnitrobenzaldehyde or p-chlorobenzaldehyde in basic medium giving chalcones [I]a,b by claisenschemidt reactions. The chalcones [I]a,b were reacted with hydroxylamine hydrochloride giving isoxazolines [II]a,b  in basic medium. The chalcone [I]a could also reacted with hydrazine hydrate to give pyrazolines [III]a  . The novel Schiff bases with structural formula [VIII]n , [IX]n , [X]m and [XI]m were prepared by the reaction of amino compounds ; isoxazoline [II]a,b and pyrazolines [III]a with monoaldehydes [VI]n and dialdehydes [VII]m , respectively in dry benze

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Publication Date
Tue Jul 18 2017
Journal Name
Inorganica Chimica Acta
Synthesis, characterization and liquid crystalline properties of novel benzimidazol-8-hydroxyquinoline complexes
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The 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

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Publication Date
Tue Jul 18 2017
Journal Name
Inorganica Chimica Acta
Synthesis, characterization and liquid crystalline properties of novel benzimidazol-8-hydroxyquinoline complexes
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The 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

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Publication Date
Fri Sep 01 2017
Journal Name
Inorganica Chimica Acta
Synthesis, characterization and liquid crystalline properties of novel benzimidazol-8-hydroxyquinoline complexes
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The 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

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Publication Date
Sat Sep 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
Serum Tumor Necrosis Factor Alpha and High Sensitive C-Reactive protein as Biomarkers in Periodontitis in Iraqi Patients with Osteoarthritis
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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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Publication Date
Thu Jul 27 2023
Journal Name
Journal Of Design And Textiles
Defining the Design Process: Methodology and Creation
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The current study is unique in its emphasis on investigating design operation and concept from multiple scientific perspectives: including invention, technique, and design components. This research tends to study the methodology and creation of design process in a holistic manner so that the readers may grasp their characteristics and properties down to its minute epistemological detail. The investigation of the design concept is where the real groundwork and pressing need for the study begin. Creation and methodology are two primary concepts in relation to design these relationships can be formed in any design because of the various forces that act upon it. The primordial objective of this study is to evaluate the relationship betw

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Publication Date
Mon Dec 26 2011
Journal Name
Journal Of Intelligent Material Systems And Structures
Design and modeling magnetorheological directional control valve
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Directional control valves are designed to control direction of flow, while actuators maintain required speeds and precise positions. Magnetorheological (MR) fluid is a controllable fluid. Utilizing the MR fluid properties, direct interface between magnetic fields and fluid power is possible, without the need for mechanical moving parts like spools. This study proposes a design of a four-way three-position MR directional control valve, presents a method of building, and explains the working principle of the valve. An analysis of the design and finite elements using finite element method of magnetism (FEMM) software was performed on each valve. The magnetic circuit of the MR valve was analyzed and the performance was simulated. The

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Publication Date
Wed Jul 01 2020
Journal Name
Journal Of Environmental Engineering
Sustainable Use of Concrete Demolition Waste as Reactive Material in Permeable Barrier for Remediation of Groundwater: Batch and Continuous Study
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Publication Date
Mon Jan 01 2024
Journal Name
Pakistan Journal Of Life And Social Sciences (pjlss)
Antibacterial and Antibiofilm Activity of Phenolic Compounds Extracted From Camellia Sinensis And Evaluate The Effect On The Gene Expression (Clfa) In Staphylococcus Aureus
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Publication Date
Sat Jan 01 2022
Journal Name
Iop Conference Series: Earth And Environmental Science
Natural Convection in Annulus Between Two Concentric Cylinders Partially Filled with Metal Foam Distributed with New Suggested Design
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Abstract<p>The investigation of natural convection in an annular space between two concentric cylinders partially filled with metal foam is introduced numerically. The metal foam is inserted with a new suggested design that includes the distribution of metal foam in the annular space, not only in the redial direction, but also with the angular direction. Temperatures of inner and outer cylinders are maintained at constant value in which inner cylinder temperature is higher than the outer one. Naiver Stokes equation with Boussinesq approximation is used for fluid regime while Brinkman-Forchheimer Darcy model used for metal foam. In addition, the local thermal equilibrium condition in the energy e</p> ... Show More
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