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Etude in silico de l’interaction de quelques composés phytochimiques du Nigella sativa avec des sérine-β-lactamases

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dc.contributor.author LAHRECHE, Adel
dc.date.accessioned 2023-07-06T10:35:09Z
dc.date.available 2023-07-06T10:35:09Z
dc.date.issued 2023-06-13
dc.identifier.uri https://dspace.univ-ghardaia.edu.dz/xmlui/handle/123456789/6150
dc.description.abstract Antibiotic resistance through inactivation of β-lactam antibiotics under the action of β-lactamases is a major threat to public health. Experimental trials have shown that Nigella sativa essential oil combined with certain β-lactam antibiotics improved their efficacy against multi-resistant E. coli strains. The aim of this work is to carry out an in silico study of the interaction of some phytochemical compounds of Nigella sativa with serine-β-lactamases in order to identify those that may present a better affinity compared to reference inhibitors on the basis of molecular docking prediction results. The results of our study reveal that Nigellicine, a phytochemical compound contained in Nigella sativa seeds, binds to the enzyme by occupying the active site and interacting through non- covalent ionic, hydrogen bonds, pi-pi and pi-hydrogen stacking interaction, with affinity scores ranging from -8.9002 to -15.0538, versus those of clavulanic acid, Sulbactam, Tazobactam, Avibactam, Vaborbactam and Relebactam, with the best affinity scores ranging from -8.8173 to -17.6615. Nigellicine's high affinity for interaction with the active site of β-lactamases means it can exert a potential inhibitory effect at levels comparable or even better than the inhibitors used in therapeutics targeting these enzymes. EN_en
dc.language.iso fr EN_en
dc.publisher Faculté Science de la Nature et de la Vie et Sciences de la Terre - Université de Ghardaïa EN_en
dc.subject β-lactamase, inhibiteur, Nigellicine, docking moléculaire, Relebactam, Nigella sativa EN_en
dc.subject β-lactamase, inhibitor, Nigellicine, molecular docking, Relebactam, Nigella sativa EN_en
dc.title Etude in silico de l’interaction de quelques composés phytochimiques du Nigella sativa avec des sérine-β-lactamases EN_en


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