Computational prediction of active sites and ligands in different AHL quorum quenching lactonases and acylases

Quorum‐quenching enzymes: Promising bioresources and their opportunities and challenges as alternative bacteriostatic agents in food industry

“…In addition, AHL acylases show high homology with β-lactam acylases, except AiiO from the α/β hydrolase fold family (Li, Zhao, et al, 2019). Overall, the active site region of AHLs acylase is more conserved than that of lactonases, as clearly presented by the computer prediction results of Nain et al (2020) (Figure 3b). The crystal structure of the typical AHL acylase PvdQ revealed that AHL acylases use the hydroxy ester nucleophile of Ser β1 to attack the carbonyl carbon of the amide of AHL molecules, thus forming an unstable covalent ester intermediate and releasing the acyl side chain under further attack by the active site to complete the catalysis (Bokhove et al, 2010).…”

“…A recent study established substrateintermediate models existing in the process of enzyme turnover using product-based transition-state modeling to support the hypothesis of catalytic mechanism involving the radical-mediated process (Reidl et al, 2021). Although the substrate catalytic site is consistent for multiple AHL lactonases, some studies have reported α/β hydrolase family AHL lactonases AidH and AiiM that do not have (Kaihao & Xiao-Hua, 2014) (1), predicted active center (Nain et al, 2020) (2), and catalytic mechanism (Bokhove et al, 2010;Liu et al, 2008) (3) of AHL lactonase (a) and ahl acylases (b) characteristic metal-binding active site motifs HXHXDH, suggesting there may be differences in the detailed catalytic mechanisms (Gao et al, 2013).…”

“…Schematic diagram of the cladogram (Kaihao & Xiao‐Hua, 2014) (1), predicted active center (Nain et al., 2020) (2), and catalytic mechanism (Bokhove et al., 2010; Liu et al., 2008) (3) of AHL lactonase (a) and ahl acylases (b)…”

Rhodococcus strains as a good biotool for neutralizing pharmaceutical pollutants and obtaining therapeutically valuable products: Through the past into the future

“…Quorum quenching (QQ) is an enzyme-dependent alteration or inhibition mechanism of quorum sensing and advantageous antimicrobial treatment ( Rémy et al, 2018 ; Turan and Engin, 2018 ; Paluch et al, 2020 ; Zhou et al, 2020 ). Quorum sensing is cell-to-cell communication through sending and receiving signal molecules called autoinducers and plays a vital role in biofilm formation, pathogenesis and virulence, and antibiotic resistance ( Nain et al, 2020 ). Acetyl-homoserine lactones (AHL) act as auto-inducers in ubiquitous Gram-negative pathogens.…”