Informatic search strategies to discover analogues and variants of natural product archetypes |
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| Authors: | Chad W Johnston Alex D Connaty Michael A Skinnider Yong Li Alyssa Grunwald Morgan A Wyatt Russell G Kerr Nathan A Magarvey |
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| Institution: | 1.Department of Biochemistry and Biomedical Sciences, The Michael G. DeGroote Institute for Infectious Disease Research,McMaster University,Hamilton,Canada;2.Department of Chemistry and Chemical Biology,McMaster University,Hamilton,Canada;3.Department of Chemistry, Atlantic Veterinary College,University of Prince Edward Island,Charlottetown,Canada;4.Department of Biomedical Sciences, Atlantic Veterinary College,University of Prince Edward Island,Charlottetown,Canada |
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| Abstract: | Natural products are a crucial source of antimicrobial agents, but reliance on low-resolution bioactivity-guided approaches has led to diminishing interest in discovery programmes. Here, we demonstrate that two in-house automated informatic platforms can be used to target classes of biologically active natural products, specifically, peptaibols. We demonstrate that mass spectrometry-based informatic approaches can be used to detect natural products with high sensitivity, identifying desired agents present in complex microbial extracts. Using our specialised software packages, we could elaborate specific branches of chemical space, uncovering new variants of trichopolyn and demonstrating a way forward in mining natural products as a valuable source of potential pharmaceutical agents. |
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