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Antibiotics 2016, 5(3), 30; doi:10.3390/antibiotics5030030

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

1
Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA
2
Zabol Medicinal Plants Research Center, Zabol University of Medical Sciences, Zabol 61615-585, Iran
3
Department of Pharmacognosy, Zabol University of Medical Sciences, Zabol 61615-585, Iran
*
Author to whom correspondence should be addressed.
Academic Editor: William R. Schwan
Received: 26 May 2016 / Revised: 14 August 2016 / Accepted: 26 August 2016 / Published: 12 September 2016
(This article belongs to the Special Issue Discover New Antibiotics 2016)

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. View Full-Text
Keywords: antibiotic resistance; antibacterial phytochemicals; molecular docking; bacterial protein targets antibiotic resistance; antibacterial phytochemicals; molecular docking; bacterial protein targets
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Snow Setzer, M.; Sharifi-Rad, J.; Setzer, W.N. The Search for Herbal Antibiotics: An In-Silico Investigation of Antibacterial Phytochemicals. Antibiotics 2016, 5, 30.

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