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.
