title: 3D QSAR study of the toxicity of trichothecene mycotoxins.
abstract: Trichothecene mycotoxins, toxic natural products of fungi from the family Hypocreaceae, are potent inhibitors of protein synthesis. The application of 3D QSAR to these toxins explored the structural basis for their biological activities. A CoMFA (Q(2)=0.619, R(2)=0.921) model was developed for a set of 15 toxins with the trichothecene nucleus; CoMFA (Q(2)=0.518, R(2)=0.855) and CoMSIA (Q(2)=0.695, R(2)=0.960) models were developed for 31 toxins with the nucleus and a macrolide ring. The results show the role of electrostatics and steric factors in the activity of the toxins and indicate that the conformation of the macrolide ring influences the toxicity of the macrolide toxins.
authors: Chemistry Department, Pomona College, Claremont, CA 91711, USA. wsteinmetz@pomona.edu
authors: Wayne E
authors: WE
authors: Steinmetz
authors: Cezar B
authors: CB
authors: Rodarte
authors: Alvin
authors: A
authors: Lin
mesh_terms: D006999:Hypocreales / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009183:Mycotoxins / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D012270:Ribosomes / Q000737:chemistry / Q000378:metabolism; D055672:Static Electricity; D014255:Trichothecenes / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D009183:Mycotoxins; D014255:Trichothecenes