U.S. flagAn official website of the United States government
                    Here's how you know **Official websites use .gov**
                            
                            A **.gov** website belongs to an official government organization in the United States.
 **Secure .gov websites use HTTPS**
                            
                            A **lock** (                            
                              A locked padlock                                                      
                            
                            ) or **https://** means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.


Menu Agricultural Research Service
						
                    U.S. DEPARTMENT OF AGRICULTURE
 Mycotoxin Prevention and Applied Microbiology Research: Peoria, IL
 close



    Research

                    Research Projects
                                    Publications
                                    Collaborations
                                    News
                People

                    Staff Listing
                                    Careers


        


                    NCAUR homepageSearch small
                    Search
            
            ARS Home
                                About ARS
                                Contact Us




ARS Home Midwest Area Peoria, Illinois National Center for Agricultural Utilization Research Mycotoxin Prevention and Applied Microbiology Research Research Publications at this Location





- ARS National Programs
- Search for a scientific manuscript
- Search for a research project
- ARS Software
- Programs and Projects
- Collaborations
- Subjects of Investigation
- Publications
- MPM Home Page
- Mission Statement
- Strategic Goals
- Major Accomplishments
- Visiting Scientists

Title:   Author  item
                                            Appell, Michaelitem
                                            BOSMA, WAYNE - Bradley University
  Submitted to: Journal of Hazardous Materials
                                    Publication Type: Peer Reviewed Journal
                                    Publication Acceptance Date: 1/21/2015
                                    Publication  Date: 5/15/2015
                                    Publication URL: http://handle.nal.usda.gov/10113/60529Citation: Appell, M., Bosma, W.B. 2015. Assessment of the electronic structure and properties of trichothecene toxins using density functional theory. Journal of Hazardous Materials. 288:113-123.Interpretive Summary: Trichothecenes are structurally related natural products that include toxins produced by various molds, and are of concern due to potential contamination of agricultural commodities and associated food safety risks. In this research, we identified important properties of deoxynivalenol, nivalenol, T-2 toxin, and 31 other related trichothecenes using state of the art computation chemistry methods that help explain trichothecene toxicity and detection. In addition, molecular properties distinguishing type B from type A trichothecenes were identified and provide information on their mechanism of toxicity. Several computer generated structure-activity models from this study possess excellent descriptive ability and serve as inexpensive tools to evaluate potential trichothecene toxicity and false-positive detection outcomes. The results of this study are helpful to food safety scientists, toxicologists, and regulators concerned with trichothecene exposure.
                                Technical Abstract: A comprehensive quantum chemical study was carried out on 34 type A and type B trichothecenes, including selected derivatives and biosynthetic precursors of deoxynivalenol, nivalenol, and T-2 toxin. Quantum parameters, Natural Bond Orbital (NBO) analysis, and molecular properties were calculated on structures geometry optimized at the B3LYP/6-311+G** level. Type B trichothecenes possessed significantly larger electrophilicity index compared to the type A trichothecenes studied. Certain hydroxyls of nivalenol exhibited considerable rotation during a molecular dynamics simulation (5 picoseconds) at the B3LYP/6-31G** level in implicit aqueous solvent. Nine quantitative structure activity relationship (QSAR) models for toxicity and detection were developed using genetic algorithm, principal component, and multilinear analyses. The models suggest several 2-dimensional topological descriptors contain important information related to trichothecene cyctotoxicity, phytotoxicity, immunochemical detection, and cross-reactivity.


Return to top


Connect with ARS Sign up


ARS Home
                            USDA.gov
                            Plain Writing
                            Policies & Links
                            Civil Rights Statements
                            FOIA
                            Accessibility Statement
                            Privacy Policy
                            Non-Discrimination Statement
                            Quality of Information
                            USA.gov
                            WhiteHouse.gov