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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 Jan 01 2024
Journal Name
Polski Merkuriusz Lekarski
Design, synthesis, insilco study and biological evaluation of new isatin-sulfonamide derivatives by using mono amide linker as possible as histone deacetylase inhibitors
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Aim: To evaluate the cytotoxic activity of newly synthesized a series of novel HDAC inhibitors comprising sulfonamide as zinc binding group and Isatin derivatives as cap group joined by mono amide linker as required to act as HDAC inhibitors. Materials and Methods: The utilization of sulfonamide as zinc binding group joined by N-alkylation reaction with ethyl-bromo hexanoate as linker group that joined by amide reaction with Isatin derivatives as cap groups which known to possess antitumor activity in the designed of new histone deacetylase inhibitors and using the docking and MTT assay to evaluate the compounds. Results: Four compounds have been synthesized and characterized successfully by ART-FTIR, NMR and ESI-Ms. the compounds w

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Publication Date
Mon Jul 29 2024
Journal Name
Reviews In Inorganic Chemistry
Antituberculosis, antimicrobial, antioxidant, cytotoxicity and anti-inflammatory activity of Schiff base derived from 2,3-diaminophenazine moiety and its metal(II) complexes: structural elucidation, computational aspects, and biological evaluation
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Abstract<p>Enticed by the present scenario of infectious diseases, four new Co(II), Ni(II), Cu(II), and Cd(II) complexes of Schiff base ligand were synthesized from 6,6′-((1E-1′E)(phenazine-2,3-dielbis(azanylidene)-bis-(methanylidene)-bis-(3-(diethylamino)phenol)) (<bold>H</bold> <sub> <bold>2</bold> </sub> <bold>L</bold>) to ascertain as effective drug for antituberculosis, anti-inflammatory, antioxidant, cytotoxic and antimicrobial activities. The organic ligand and its metal(II) complexes were characterized by numerous physical and spectroscopic methods, which showed that the</p> ... Show More
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Publication Date
Wed Jun 01 2022
Journal Name
Baghdad Science Journal
Utilizing Attapulgite as Anti-Spill Liners of Crude Oil
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The efficiency of attapulgite liners as anti-seepage for crude oil is examined. Consideration is given to the potential use of raw attapulgite and mixture attapulgite with prairie hay and coconut husk as liners to prevent crude oil seepage. Attapulgite clay used in this study was brought from Injana formation /Western Desert of Iraq. Two types of Crude oil brought from Iraqi oil fields were used in experiments; heavy crude oil from East-Baghdad oil field and light crude oil from Nassiriya oil field. Initially the basic properties of attapulgite and crude oils were determined. The attapulgite clay was subjected to mineralogical, chemical and scanning electron microscope analyses. Raw Attapulgite 150µm, 75µm, and 53µm were tested

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Publication Date
Mon May 27 2019
Journal Name
Al-khwarizmi Engineering Journal
Prediction of Process Parameters That Affecting on Surface Roughness in Multi-Point Forming Process Using ANOVA Algorithm
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Multipoint forming process is an engineering concept which means that the working surface of the punch and die is produced as hemispherical ends of individual active elements (called pins), where each pin can be independently, vertically displaced using a geometrically reconfigurable die. Several different products can be made without changing tools saved precious production time. Also, the manufacturing of very expensive rigid dies is reduced, and a lot of expenses are saved. But the most important aspects of using such types of equipment are the flexibility of the tooling. This paper presents an experimental investigation of the effect of three main parameters which are blank holder, rubber thickness and forming speed th

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Publication Date
Sun Dec 01 2019
Journal Name
Baghdad Science Journal
Studying the Crystal Structure, Topography, and Anti-bacterial of a Novel Titania (TiO2 NPs) Prepared by a Sol-gel Manner
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In this research, titanium dioxide nanoparticles (TiO2 NPs) were prepared through the sol-gel process at an acidic medium (pH3).TiO2 nanoparticles were prepared from titanium trichloride (TiCl3) as a precursor with Ammonium hydroxide (NH4OH) with 1:3 ratio at 50 °C. The resulting gel was dried at 70 °C to obtain the Nanocrystalline powder. The powder from the drying process was treated thermally at temperatures 500 °C and 700 °C. The crystalline structure, surface morphology, and particle size were studied by using X-ray diffraction (XRD), Atomic Force Microscopy (AFM), and Scanning Electron Microscope (SEM). The results showed (anatase) phase of titanium dioxide with the average grain size

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Publication Date
Wed May 10 2023
Journal Name
Journal Of Planner And Development
Analysis and evaluation of related factors affecting community Participation as a policy to upgrade residential slums area
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have suffered from deteriorating residential neighborhoods, poor economic, social and urban living conditions of the population and deteriorating the infrastructural and superior services. These problems were the secretions of these cities' rapid urbanization. Based on the principles of sustainable urban planning and in order to achieve adequate opportunities for the lives of the population and provide them with sustainable livelihoods, policies have emerged to upgrade along the lines of community participation and programmes to reform and develop those neighbourhoods, raise their efficiency and make them livable. Thus, the problem of research was identified "The absence of a comprehensive cognitive perception of the most prominent facto

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Publication Date
Mon Jan 01 2024
Journal Name
Optical Materials
Design and analysis of a high sensitivity open microchannel PCF-based surface plasmon resonance refractometric sensor
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Publication Date
Tue Jul 01 2025
Journal Name
Alexandria Engineering Journal
Impact of dust storms on plant biomass: Model structure and dynamic study
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Publication Date
Wed Mar 01 2017
Journal Name
International Communications In Heat And Mass Transfer
Optimization, modeling and accurate prediction of thermal conductivity and dynamic viscosity of stabilized ethylene glycol and water mixture Al 2 O 3 nanofluids by NSGA-II using ANN
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In this study, multi-objective optimization of nanofluid aluminum oxide in a mixture of water and ethylene glycol (40:60) is studied. In order to reduce viscosity and increase thermal conductivity of nanofluids, NSGA-II algorithm is used to alter the temperature and volume fraction of nanoparticles. Neural network modeling of experimental data is used to obtain the values of viscosity and thermal conductivity on temperature and volume fraction of nanoparticles. In order to evaluate the optimization objective functions, neural network optimization is connected to NSGA-II algorithm and at any time assessment of the fitness function, the neural network model is called. Finally, Pareto Front and the corresponding optimum points are provided and

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Publication Date
Sun Nov 01 2015
Journal Name
Journal Of Engineering
Effect of Wood Flour Addition on the Pore Volume and BET Surface Area Properties of the Prepared Gamma Alumina (ɤ-Al2O3) Extrudates Used in Catalyst Carriers
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The effect of Wood Flour addition to the gamma alumina powder used in the preparation of gamma alumina (ɤ-Al2O3) catalyst carrier extrudates on the pore volume and BET surface area physical properties was investigated. Two parameters which are size of wood flour particles and its quantity were studied. The sizes of wood flour particles used are 150 µm, 212 µm and 500 µm and the weight percentage added to the gamma alumina powder during the preparation of the extrudates are (1%, 3%, 5% and 10%). The results showed that the addition of wood flour to the gamma alumina powder in order to get gamma alumina extrudates used as catalyst carrier is one of the successful methods to improve the pore volume

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