Modelado molecular de análogos estructurales de las Acil homoserina lactonas en el sitio activo del receptor Lasr

TL;DR: “Essentials” covers force field and molecular orbital theory, Monte Carlo and Molecular Dynamics simulations, thermodynamic and electronic (spectroscopic) property calculation, condensed phase treatment and a few more topics, and is an alternative to Andrew R. Leach's well-established “Molecular Modeling” and Frank Jensen’s “Introduction to Computational Chemistry”.

TL;DR: This work undertook a structure-based scaffold-hopping approach to develop new chemical modulators of the LasR quorum sensing receptor in Pseudomonas aeruginosa and generated potent LasR antagonists that are hydrolytically stable across a range of pH values.

TL;DR: It is concluded that C(4)-HSL binding is necessary forRhlR multimerization and that RhlR functions as a multimer in P. aeruginosa.

TL;DR: The introduction of effective antibacterial therapies for infectious diseases in the mid-20th century completely revolutionized clinical practices and helped to facilitate the development of modern medicine as discussed by the authors, however, the inexorable rise of antibiotic resistance has made this a very real and disturbing possibility for some infections.

TL;DR: Tyr53, Tyr61 and Asp70, conserved residues, are implicated in both the development of additional hydrogen bonds and attractive interactions with the N-sulfonyl homoserine lactones and AHLs derived ureas antagonists.