Document Type

Conference Paper/Presentation

Conference

Presented at the American Chemical Society (ACS) Meeting, Benedictine University

Publication Date

12-13-2019

Advisor(s)

John Thurmond, PhD

Disciplines

Chemistry

Abstract

In 2018 alone, over 18 million cancer-related cases were diagnosed and 9.5 million cancer-related deaths occurred worldwide. As a small-molecule drug orally administered for the treatment of lung and pancreatic cancer, erlotinib (Tarceva®) inhibits the phosphorylation of the tyrosine kinase domain in the Epidermal Growth Factor Receptor (EGFR). Inhibition of EGFR reduces the bioactivity of tumor-associated endothelial cells and interferes with signal pathways involved in metastasis and development of angiogenesis. Increase in drug concentration leads to adverse effects, ranging from rash and nausea to gastrointestinal bleeding, perforation, hepatic failure, among others. Therefore, it is desirable to reduce the toxicity and increase potency of the drug to increase its clinical applicability. This study focuses on using structure-based drug design techniques in the early drug discovery process. Computer programs like SeeSar, AdmetSar, SwissAdme, and LabMol allow for the prediction of pharmacokinetic and pharmacodynamic parameters. The goal of the study was to design more advantageous compounds to erlotinib, gefitinib, and a second-generation TKI (compound 1), and provide evidence supporting a computer-aided approach to drug discovery.

Creative Commons License

Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License.

Jodie Meng.jpg (3717 kB)
ACS Photo

Included in

Chemistry Commons

Share

COinS
 
 

To view the content in your browser, please download Adobe Reader or, alternately,
you may Download the file to your hard drive.

NOTE: The latest versions of Adobe Reader do not support viewing PDF files within Firefox on Mac OS and if you are using a modern (Intel) Mac, there is no official plugin for viewing PDF files within the browser window.