GNPSapplication/xmlftp://massive-ftp.ucsd.edu/v05/MSV000091237/primary200OKMetabolomicsDr. Jose Alberto Rivera Chavez6530B Q-TOF LC/MSScytalidium (ncbitaxon:5538)Pestalotiopsis (ncbitaxon:37840)Curvularia (ncbitaxon:5502)Colletotrichum (ncbitaxon:5455)Westerdykella (ncbitaxon:45153)Scolecobasidium (ncbitaxon:37940)Aspergillus (ncbitaxon:5052)Diaporthe (ncbitaxon:36922)Gelasinospora (ncbitaxon:29880)Geosmithia <talaromyces> (ncbitaxon:39190)Nigrospora (ncbitaxon:114230)Trichoderma (ncbitaxon:5543)Neopestalotiopsis Sp. (ncbitaxon:1849553)Penicillium (ncbitaxon:5073)https://massive.ucsd.edu/ProteoSAFe/dataset.jsp?task=ebbde7a9007e43b59465fbe62e05eec5Insituto de Quimica, UNAMjrivera@iquimica.unam.mxGNPS2,722MS:1002864 - No post-translational-modifications are included in the identified peptides of this datasetNatural product reisolation is a bottleneck when discovering new bioactive chemical entities from nature. To overcome this issue, multi-informative approaches integrating several layers of data have been applied with promising results. In this study, integration of taxonomy, nontargeted metabolomics, and bioactivity information resulted in the selection of <i>Scytalidium</i> sp. IQ-074 and <i>Diaporthe</i> sp. IQ-053 to isolate new natural products active against <i>h</i>PTP1B_1-400 and repurpose others as antibiotics. Strain IQ-074 was selected based on the hypothesis that investigating poorly studied and highly metabolic taxa could lead to the isolation of new chemical entities. A chemical investigation of IQ-074 resulted in the isolation of papyracillic acid A (<b>14</b>), 7-deoxypapyracillic acid A (<b>15a</b> and <b>15b</b>), and linear polyketides scytalpolyols A-D (<b>16</b>-<b>19</b>). Compound <b>17</b> inhibited <i>h</i>PTP1B_1-400 with a half-maximal inhibitory concentration of 27.0 ± 1.7 μM. <i>Diaporthe</i> sp. IQ-053 was selected based on its antibacterial properties against pathogenic strains. Its chemical investigation yielded dothiorelones A (<b>20</b>) and I (<b>21)</b>, cytosporones B (<b>22</b>) and C (<b>23</b>), pestalotiopsone B (<b>24</b>), and diaporthalasin (<b>25</b>). Compounds <b>22</b> and <b>25</b> inhibited the growth of <i>Staphylococcus aureus</i> and <i>Staphylococcus epidermidis</i> 42R and moderately inhibited the growth of <i>Acinetobacter baumannii</i> A564, a pandrug-resistant bacterium.Integrating Taxonomic and Chemical Diversity of Mangrove-Associated Ascomycetes to Discover or Repurpose Bioactive Natural Products.Martínez-Aldino Ingrid Y IY, Rivera-Chávez José J, Morales-Jiménez Jesús JfalseGNPS-Untargeted metabolomics of mangrove fungi_Tamihua_Verazcruz_MexicoUntargeted metabolomics LC-MS/MS (positive mode) of fungal extracts obtained by an initial chloroform-methanol (1:1) extraction followed by water and hexane partitioned procedures of fungi grown on two different solid media; Cheerios cereal and rice.Thu Feb 09 16:13:00 GMT 2023MSV00009123737875020