Computational Methods to Identify New Antibacterial Targets

Abstract

The development of resistance to all current antibiotics in the clinic means there is an urgent unmet need for novel antibacterial agents with new modes of action. One of the best ways of finding these is to identify new essential bacterial enzymes to target. The advent of a number of in silico tools has aided classical methods of discovering new antibacterial targets, and these programs are the subject of this review. Many of these tools apply a cheminformatic approach, utilizing the structural information of either ligand or protein, chemogenomic databases, and docking algorithms to identify putative antibacterial targets. Considering the wealth of potential drug targets identified from genomic research, these approaches are perfectly placed to mine this rich resource and complement drug discovery programs.

In silicoidentification of metabolic enzyme drug targets inBurkholderia pseudomallei

“…Since then, various software tools have made the process of in silico target identification in pathogen genomes easier. Available in silico tools encompass various cheminformatic (26) and bioinformatic (27,28) approaches to identify new protein targets. Among the bioinformatic tools, metabolic pathway/metabolic network analysis has emerged as an efficient in silico method to identify candidate metabolic enzyme targets in pathogen genomes.…”

Genomic approaches to characterizing and reducing antimicrobial resistance in beef cattle production systems

“…Traditionally, antimicrobials have been identified via inhibition screening of cultures grown together with fermentation broths or in the presence of organic compounds generated by microbes (Lewis 2013). More recently, the majority of new antimicrobials are now synthesized analogues based on the core scaffold of existing antimicrobial families, with alterations that often further improve their activity and pharmacokinetic properties (McPhillie et al 2015). Despite this, the rapid development of resistance and the high cost of designing, developing, and bringing a new antimicrobial to market have stalled traditional development pipelines.…”

The Search for Herbal Antibiotics: An In-Silico Investigation of Antibacterial Phytochemicals

“…Virtual screening using cheminformatics, pharmacophore, or ligand- and structure-based target prediction methods [ 13 ] has emerged as an advantageous alternative to high-throughput screening for identification of potential lead structures or biological targets for anti-infective drug discovery. For example, Bernal and Coy-Barrera have used a combination of molecular docking and multivariate analysis to identify antifungal and antiviral xanthone lead compounds [ 14 ].…”