{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Crowley PJ"],"funding":["NIDDK NIH HHS","NIGMS NIH HHS"],"pagination":["10345-55"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC2784635"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["16(24)"],"pubmed_abstract":["Extensive molecular modeling based on crystallographic data was used to aid the design of synthetic analogues of the fungicidal naturally occurring respiration inhibitors crocacins A and D, and an inhibitor binding model to the mammalian cytochrome bc(1) complex was constructed. Simplified analogues were made which showed high activity in a mitochondrial beef heart respiration assay, and which were also active against certain plant pathogens in glasshouse tests. A crystal structure was obtained of an analogue of crocacin D bound to the chicken heart cytochrome bc(1) complex, which validated the binding model and which confirmed that the crocacins are a new class of inhibitor of the cytochrome bc(1) complex."],"journal":["Bioorganic & medicinal chemistry"],"pubmed_title":["The role of molecular modeling in the design of analogues of the fungicidal natural products crocacins A and D."],"pmcid":["PMC2784635"],"funding_grant_id":["R01 DK044842-14","R01 GM038237-22","R01 DK044842","R01 GM038237"],"pubmed_authors":["Daldal F","Cromartie T","Viner R","Godfrey CR","Lee DW","Phillips JE","Taylor A","Crowley PJ","Berry EA"],"additional_accession":[]},"is_claimable":false,"name":"The role of molecular modeling in the design of analogues of the fungicidal natural products crocacins A and D.","description":"Extensive molecular modeling based on crystallographic data was used to aid the design of synthetic analogues of the fungicidal naturally occurring respiration inhibitors crocacins A and D, and an inhibitor binding model to the mammalian cytochrome bc(1) complex was constructed. Simplified analogues were made which showed high activity in a mitochondrial beef heart respiration assay, and which were also active against certain plant pathogens in glasshouse tests. A crystal structure was obtained of an analogue of crocacin D bound to the chicken heart cytochrome bc(1) complex, which validated the binding model and which confirmed that the crocacins are a new class of inhibitor of the cytochrome bc(1) complex.","dates":{"release":"2008-01-01T00:00:00Z","publication":"2008 Dec","modification":"2025-04-05T15:49:20.408Z","creation":"2019-03-27T00:26:55Z"},"accession":"S-EPMC2784635","cross_references":{"pubmed":["18996700"],"doi":["10.1016/j.bmc.2008.10.030"]}}