Xiara Day

Document Type


Date of Award



College of Science, Engineering, and Technology (COSET)

Degree Name

MS in Environmental Toxicology

Committee Chairperson

Bobby Wilson

Committee Member 1

Hyun-Min Hwang

Committee Member 2

Noreen Khan-Mayberry

Committee Member 3

Desirée Jackson


Computational Chemistry, In silico Toxicology, Plant Alkaloids Toxicity


Alkaloids are secondary plant metabolites that serve as a defense mechanism against herbivores and other predators. There are over 12,000 alkaloids known. Plant alkaloids exhibit a great cause for concern as they are often found in various food sources such as wheats, cereals, spices, herbs, and honey. The toxicity of plant alkaloids poses as a significant danger to both wildlife and humans. Genotoxicity, carcinogenicity, pneumotoxicity and, more notably, hepatotoxicity are all associated with the chronic consumption of plant alkaloids. It is believed that the physical and chemical properties of plant alkaloids attribute to their toxicity. The objective of this study was to provide a theoretical analysis of the physical, chemical, and toxicological characteristics of 64 plant alkaloids through in silico toxicology or computational methods. Chemical databases such as PubChem, Chemspider, ChemIDplus, and the NIH provide the initial chemical and physical properties of each alkaloid. Spartan ’18 Parallel Suite and T.E.S.T. by the EPA were used to further provide additional chemical, physical, and toxicological characteristics. It was displayed how positive log P values can indicate the bioaccumulation of plant alkaloids in the body thus producing toxicity. Whereas negative log P values will likely cause the plant alkaloid to excrete from the body following consumption. The LD50 value proved to be another indicator of toxicity for plant alkaloids. Quantitative structure-activity relationship (QSAR) and quantum mechanical parameters such as density functional model, highest-occupied molecular orbital, lowest-unoccupied molecular orbital, and electrostatic potential provided additional information as to why computational methods are useful when predicting toxicity. Furthermore, this study examined the beneficial and harmful characteristics of plant alkaloids as well as its environmental impact. The final aim of this study was to describe why theoretical tests and computational methods are valuable in predicting the toxicity of chemicals.