Department of agriculture_master

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Browsing Department of agriculture_master by Subject "ADMET"

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    Cotula Cinerea دراسة الالتحام الجزيئي والتنبؤ بخصائص لمركبات الزيت الاساسي لنبات
    (جامعة الوادي university of eloued, 2024) جابوربي انتصار; شريط يسرى
    This study aims to determine the biological effectiveness of 20 compounds of the essential oil of the Cotula Cinerea plant towards TyrRS for S. aureus tyrosyl-tRNA synthetase, Cyclooxygénase, Desulfo-Xanthine Oxidas, Acetylcholinesterase, Abl kinase, which are responsible for inhibiting bacterial, inflammatory, oxidative, Alzheimer’s, and cancer activity. By studying molecular docking via computer. In this work, the Autodock program was used to evaluate the interactions between target compounds and proteins and their pharmacological and toxicological properties using SwissADME and ProToxII, which allowed the prediction of various properties such as: solubility, potential toxicity, intestinal and cerebral absorption, etc. The results obtained showed that there are 5 compounds: with high binding energy towards the active site of the studied proteins: Germacrene B, α-Bisabolol, Neryl isobutyrate, and Bisabolol Oxide A, where the free binding energy reached (-9.01 kcal/mol, -7.97 kcal/mol, 8.05). - kcal/mol, -8.49 kcal/mol and -8.80 kcal/mol, respectively). According to the results obtained, these compounds were more active compared to other compounds toward the aforementioned proteins, which makes them candidates to be biologically effective toward bacterial, inflammatory, oxidative, Alzheimer’s, and cancer activity.
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    دراسة الالتحام الجزيئي والتنبؤ لمركبات الزيت لنبات الأساسي
    (جامعة الوادي university of eloued, 2024) ثامر الزهرة; بن علي الخنساء
    To contribute to the development of more potent inhibitors for certain enzymes such as Human Abl kinase, Staphylococcus aureus tyrosyl-tRNA synthetase, Acetylcholinesterase, Desulfo-Xanthine Oxidase, and penicillin-binding protein 3, for the treatment of cancer, Alzheimer's disease, bacterial infections, and oxidation disorders, we employed in silico methods by studying the molecular docking of these enzymes with key compounds from the essential oil of Anthemis stiparum (Camphor, Germacrene D, T-cadinol, Spathulenol and salicylate Isoamyl) using Autodock software. Subsequently, the ADMET properties of the compounds were evaluated using the Swiss ADME and Protox websites to assess the physical, chemical, and pharmacokinetic properties of these compounds. The results obtained from molecular docking and ADMET properties examination revealed that the compound Germacrene D has inhibitory potential against Human Abl kinase with a binding energy of -7.91 kcal/mol, Desulfo-Xanthine Oxidase with a binding energy of - 7.38 kcal/mol, and AChE with a binding energy of -8.7 kcal/mol, indicating potential for treating cancer, oxidative disorders, and Alzheimer's disease, respectively. Additionally, the results showed that the compounds T-cadinol and Spathulenol could be inhibitors for penicillin-binding protein 3 and Staphylococcus aureus tyrosyl-tRNA synthetase, respectively, for treating bacterial infections. These results suggest the potential exploitation of these compounds (Germacrene D, T￾cadinol, and Spathulenol) as promising inhibitors for these enzymes to treat cancer, Alzheimer's disease, oxidative disorders, and bacterial infections. Further in vitro and in vivo studies and chemical structure modifications are recommended.