Title:Virtual Screening for the Development of New Effective Compounds Against Staphylococcus aureus
Volume: 25
Issue: 42
Author(s): Roseane Costa Diniz, Lucas Weba Soares and Luís Cláudio Nascimento da Silva*
Affiliation:
- Programa de Pos-graduacao, Universidade CEUMA, Rua Josue Montello, Sao Luis - Maranhao, 65075-120,Brazil
Keywords:
Computational methods, drug discovery, antimicrobials, antivirulence agents, efflux pumps, DNA replication
inhibitors.
Abstract: Staphylococcus aureus is a notorious pathogenic bacterium causing a wide range of diseases
from soft-tissue contamination, to more serious and deep-seated infections. This species is highlighted by
its ability to express several kinds of virulence factors and to acquire genes related to drug resistance. Target
this number of factors to design any drug is not an easy task. In this review, we discuss the importance
of computational methods to impulse the development of new drugs against S. aureus. The application of
docking methods to screen large libraries of natural or synthetic compounds and to provide insights into
action mechanisms is demonstrated. Particularly, the studies that validated in silico results with biochemical
and microbiological assays are highlighted. We also comment on the computer-aided design of new
molecules using some known inhibitors. The confirmation of in silico results with biochemical and microbiological
assays allowed the identification of lead molecules that could be used for drug design such as
rhodomyrtone, quinuclidine, berberine (and their derivative compounds). The fast development of the
computational methods is essential to improve our ability to discover new drugs, as well as to expand understanding
about drug-target interactions.
