Docking Study for New 7-Aminocephalosporinic Acid Derivatives as Potential Inhibitors for β-Lactamases

Abstract

Background: Antibiotics with β-Lactam rings (β-Lactams), since they were discovered, have enhanced the typical treatment for bacterial infections. Though their resistance can quickly spread on a universal scale, bacterial resistance is primarily caused by the production of β-lactamases. Hence, there is a serious demand to design and create new anti-β-lactamases or inhibitors. Nowadays, the use of β-lactamase inhibitors with β-lactams reduces this resistance. Aim and Methods: This work aimed to help in silico design and dock two new series of 7-aminocephalosporinic acid derivatives (Schiff’s bases and amides) against both the TEM-1 and the IMP-1 β-lactamases. Results: The results revolve around the possible enhanced activity of eight amides and six Schiff base compounds compared with the standard inhibitors (clavulanic acid, sulbactam, and avabactam). These compounds show promising docking interactions with an active pocket site in both enzymes. Conclosin: We can conclude that both the halogenated and the hydrophobic substituents, alone or when containing oxygen atoms, will potentiate the affinity and the binding ability of any compounds when they are added to their structures to act as β-lactamase inhibitors.