Browsing by Author "Zahran, Eman Maher"

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    Anti-epileptic potential, metabolic profiling and in silico studies of the aqueous fraction from O cimum menthiifolium benth, family Lamiaceae
    (Taylor and Francis Ltd, 2020-08) Zahran, Eman Maher; Usama, Ramadan; Abdel mohsen, Ahmed; Kolkeila, M Alaraby; Salem, Ezzat; Khalil, Yehia; Desoukey, Ahmed; Fouad, Mohamed Salah; Abdel mohsen, Usama Ramadan; Kolkeila, Ahmed; Salem, Mohammad Alaraby; Khalil, Hany Ezzat; Desoukey, Samar Yehia; Fouad, Ahmed; Kamel, Mohamed Salah
    Get access Share icon Skip to Main Content Log in | Register Search in: Journal Natural Product Research Formerly Natural Product Letters Latest Articles 17 Views 0 CrossRef citations to date 0 Altmetric Short Communication Anti-epileptic potential, metabolic profiling and in silico studies of the aqueous fraction from O cimum menthiifolium benth, family Lamiaceae Eman Maher Zahran ,Usama Ramadan Abdelmohsen,Ahmed Kolkeila,M. Alaraby Salem,Hany Ezzat Khalil,Samar Yehia Desoukey, show all Received 04 Apr 2020, Accepted 03 Aug 2020, Published online: 18 Aug 2020 Download citation https://doi.org/10.1080/14786419.2020.1809396 CrossMark LogoCrossMark اختيار اللغة​▼ Translator disclaimer Abstract The current study aimed to investigate the anti-epileptic potential of the ethanol extract and its different fractions from the Lamiaceous plant, Ocimum menthiifolium. The results revealed that the aqueous fraction with the latest onset of myoclonic convulsions (1095 ± 45**** s) was the most biologically active one. This was followed by LC-HR-MS-coupled metabolic profiling which led to dereplication of 8 compounds from that fraction. A molecular docking study was performed on the dereplicated compounds to discover the main responsible ones for the activity. The results highlighted Apigenin-7,4'-di-O-glucoside as the top scoring ligand with a possible mechanism of action involving the modulation of the voltage-gated sodium channel.
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    Multitarget in silico studies of Ocimum menthiifolium, family Lamiaceae against SARS-CoV-2 supported by molecular dynamics simulation
    (Taylor and Francis, 2020-12) Zahran, Eman Maher; Fouad, Mostafa A.; Abdelmohsen, Usama Ramadan; Kamel, Mohamed S; Khalil, Hany Ezzat; Desoukey, Samar Yehia; Salem, Mohammad Alaraby
    The novel strain of human coronavirus, emerged in December 2019, which has been designated as SARS-CoV-2, causes a severe acute respiratory syndrome. Since then, it has arisen as a serious threat to the world public health. Since no approved vaccines or drugs has been found to efficiently stop the virulent spread of the virus, progressive inquiries targeting these viruses are urgently needed, especially those from plant sources. Metabolic profiling using LC-HR-ESI-MS of the butanol extract of Ocimum menthiifolium (Lamiaceae) aerial parts yielded 10 compounds including flavonoids, iridoids and phenolics. As it has been previously reported that some flavonoids can be used as anti-SARS drugs by targeting SARS-CoV-1 3CLpro, we chose to examine 14 flavonoids (detected by metabolomics and other compounds isolated via several chromatographic techniques). We investigated their potential binding interactions with the 4 main SARS-CoV-2 targets: Mpro, nsp16/nsp10 complex, ACE2-PD and RBD-S-protein via molecular docking. Docking results indicated that the nsp16/nsp10 complex has the best binding affinities where the strongest binding was detected with apigenin-7-O-rutinoside, prunin and acaciin with 9.4, 9.3 and 9.3kcal/mol binding energy, respectively, compared to the control (SAM) with 8.2kcal/mol. Furthermore, the stability of these complexes was studied using molecular dynamics of 150ns, which were then compared to their complexes in the other three targets. MM-PBSA calculations suggested the high stability of acaciin-nsp16 complex with binding energy of 110kJ/mol. This study sheds light on the structure-based design of natural flavonoids as antiSARS-CoV-2 drugs targeting the nsp16/10 complex. Abbreviations: ACE2-PD: Angiotensin converting enzyme 2 protease domain; ARDS: Acute respiratory distress syndrome; COVID-19: Corona virus disease; Mpro: Main protease; MD: Molecular dynamics; PDB: Protein data bank; RBD-S: Receptor binding domain; RMSD: Root mean square deviation; SAM: Sadenosylmethionine; SARS: Severe acute respiratory syndrome