Exploring gabosine and chlorogentisyl alcohol derivatives from a marine-derived fungus as EcGUS inhibitors with informatic assisted approaches

Marine natural products

“…192 An ascidian-derived strain of Diaporthe was the source of a range of metabolites including xanthones 532-538, 193 monoterpenes 539, 540, (C-3 epimers) 541 and a-pyrone 542. 194 A large number of gabosine and/or chlorogentisyl alcohol metabolites 543-561 were obtained from an Epicoccum species, 195 polyketides 562, 563, (C-14 epimers) and 564 were isolated from Eutypella scoparia 196 and a tetrahydrocarbazol-1-one analogue, exophilone 565 was obtained from Exophiala oligosperma. 197 Neocucurbins A-C, 608-610, phomactins featuring a polyoxygenated-hetero 5/6/12 or 5/6/13 fused tricyclic ring system were isolated from a strain of Neocucurbitaria unguis-hominis derived from deep-sea sediment, along with their open chain derivatives neocucurbins D-G 611-614 which contain a 5/6 fused bicyclic ring system.…”

“…192 An ascidian-derived strain of Diaporthe was the source of a range of metabolites including xanthones 532-538, 193 monoterpenes 539, 540, (C-3 epimers) 541 and a-pyrone 542. 194 A large number of gabosine and/or chlorogentisyl alcohol metabolites 543-561 were obtained from an Epicoccum species, 195 polyketides 562, 563, (C-14 epimers) and 564 were isolated from Eutypella scoparia 196 and a tetrahydrocarbazol-1-one analogue, exophilone 565 was obtained from Exophiala oligosperma. 197 Fusarium strains yielded indole alkaloids 566-570, 198 diketopiperazines 571, 572, polyketides 573-575 and isochromanone 576 (ref.…”

Advancing Natural Product Discovery: A Structure-Oriented Fractions Screening Platform for Compound Annotation and Isolation

“…The first step is sample preparation. Comparable to BFFP (Bioactive Fractions Filtering Platform), 8 the SFSP predicts the distribution of 1 H NMR chemical shifts for metabolites, relies on multiple extracts with known concentrations, wherein these samples share similar metabolites but exhibit differing metabolite levels across variations. As a result, crude fractionation including TLC/LC analysis and dereplication is particularly suitable for this analytical approach.…”

Plant antibacterials: The challenges and opportunities

“…Dorrestein and co-workers later developed a method that integrates molecular networking with a “bioactivity score”, a number that measures the likelihood that a molecule is biologically active [ 173 ]. Inspired by the work of Dorrestein, Ge et al (2022) introduced the Bioactive Fractions Filtering Platform (BFFP), which also integrates LC-MS data and bioactivity scoring to assist in bioassay-guided fractionation [ 174 ]. The BFFP is particularly useful for molecules with structures prone to generating less MS/MS debris.…”

“…The BFFP is particularly useful for molecules with structures prone to generating less MS/MS debris. Ge et al (2022) uses the concept of statistically bioactive blocks, which quantifies biological activity indicators within specified retention time and molecular weight ranges in extracts [ 174 ]. Together these approaches help in the early identification of potentially bioactive compounds thereby allowing for a more focused, time and resource-saving isolation process.…”