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

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.