|TU, YI-SHU - National Science Council|
|Compton, David - Dave|
|WANG, LIJUAN - Former ARS Employee|
Submitted to: American Chemistry Society Abstracts
Publication Type: Abstract Only
Publication Acceptance Date: 8/16/2020
Publication Date: 8/20/2020
Citation: Appell, M., Tu, Y.-S., Compton, D.L., Evans, K.O., Wang, L. 2020. Quantum chemical and quantitative structure activity relationship (QSAR) assessment of the antifungal properties of phenolic compounds. American Chemistry Society Abstracts. [abstract].
Technical Abstract: Components of essential oils and other phenolic compounds are of recent interest as antifungal compounds to reduce molds, commodity spoilage, and exposure to mycotoxins. A series of Quantitative Structure-Activity Relationship (QSAR) studies have been carried out on the antifungal bioactivity against certain mycotoxin producing Aspergillus, Fusarium, and Penicillium species. Quantum chemical properties investigated using B3LYP/6-311++G** density functional theory calculations indicated phenolic compounds with lower electrophilicity index possessed greater antifungal activity. QSAR models developed using genetic function approximation and machine learning techniques provided two descriptor models associated with topological and electrostatic properties. The best validated models for predicting antifungal activities possessed correlation coefficients between 0.85-0.93. The predicted models are economical tools to calculate antifungal properties.