Abstract
Recently, the emergence and spread of pathogenic bacterial resistance to many antibiotics (multidrug-resistant strains) have been increasing throughout the world. This phenomenon is of great concern and there is a need to find alternative chemotherapeutic agents to combat these antibiotic-resistant microorganisms. Higher plants may serve as a resource for new antimicrobials to replace or augment current therapeutic options. In this work, we have carried out a molecular docking study of a total of 561 antibacterial phytochemicals listed in the Dictionary of Natural Products, including 77 alkaloids (17 indole alkaloids, 27 isoquinoline alkaloids, 4 steroidal alkaloids, and 28 miscellaneous alkaloids), 99 terpenoids (5 monoterpenoids, 31 sesquiterpenoids, 52 diterpenoids, and 11 triterpenoids), 309 polyphenolics (87 flavonoids, 25 chalcones, 41 isoflavonoids, 5 neoflavonoids, 12 pterocarpans, 10 chromones, 7 condensed tannins, 11 coumarins, 30 stilbenoids, 2 lignans, 5 phenylpropanoids, 13 xanthones, 5 hydrolyzable tannins, and 56 miscellaneous phenolics), 30 quinones, and 46 miscellaneous phytochemicals, with six bacterial protein targets (peptide deformylase, DNA gyrase/topoisomerase IV, UDP-galactose mutase, protein tyrosine phosphatase, cytochrome P450 CYP121, and NAD+-dependent DNA ligase). In addition, 35 known inhibitors were docked with their respective targets for comparison purposes. Prenylated polyphenolics showed the best docking profiles, while terpenoids had the poorest. The most susceptible protein targets were peptide deformylases and NAD+-dependent DNA ligases.
Highlights
Established antibiotics have become less effective against numerous infectious organisms, and the Centers for Disease Control and Prevention (CDC) has warned of a “post-antibiotic era” [1]
The emergence of pathogenic microbes with increased resistance to existing antibiotics provides a major incentive for the discovery of new antimicrobial agents
Based on several recent reports, pathogens of immediate concern are methicillin-resistant Staphylococcus aureus (MRSA), a common cause of hospital-acquired infections, and which is evolving a resistance to vancomycin [6]; Pseudomonas aeruginosa in which multidrug resistance has become problematic [7]; Streptococcus pneumoniae, a common respiratory pathogen in which multidrug resistance is spreading [8]; multidrug-resistant strains of Mycobacterium tuberculosis [9], Antibiotics 2016, 5, 30; doi:10.3390/antibiotics5030030
Summary
Established antibiotics have become less effective against numerous infectious organisms, and the Centers for Disease Control and Prevention (CDC) has warned of a “post-antibiotic era” [1]. This concern is heightened by our tenuous ability to detect, contain, and prevent emerging infectious diseases. 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. Molecular docking has been used to identify bacterial peptidyl-tRNA hydrolase as an additional alternative target for known antibiotic drugs [16]
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