June 30, 2021
Six students in the Drug Discovery IMSA SIR Course under the direction of Dr. John Thurmond, were invited to present their research project at the American Chemical Society’s Great Lakes Virtual Regional Meeting held in June 2021. IMSA was represented by three SIR projects, from these seniors: Ariela Asllani, Isabella Chen, Emma Darbro, Jackson Grotke, Lethzeylee Gutierrez, and Andrea Torres.
Emma Darbro presented her investigation on the Antimicrobial properties of Ginkgo Biloba. She used different combinations and methods of extraction and testing procedures, then determined that methanol extracts of Ginkgo leaf and ethanol extracts of Ginkgo produced the best results for her study. The extract was then tested against different ESKAPE pathogens; the most successful cases being Bacillus subtiliis and Acinetobacter baylyi. Results showed that Ginkgo Biloba has some medicinal properties that could help in killing certain types of bacteria.
The second project on the Design of COVID-19 antivirals using computer modeling was presented by Isabella Chen, Lethzeylee Gutierrez and Andrea Torres. In order to provide leads for the intractable biological target in COVID, they used fragment-based drug discovery which identified low-molecular weight ligands that bind to biologically important macromolecules They selected the compounds with the best estimated affinities from 341 compounds designed in SeeSAR from each bond and entered them into swissADME and ADMETSAR; websites that predict physicochemical descriptors and absorption, digestion, metabolism, excretion, and toxicity (ADMETox) parameters. These resources allowed them to see if their best binding affinity molecules were drug-like and had good ADMETox properties. Specifically, they looked at Lipinski’s rules and human ether-à-go-go related genes (hERG inhibition). Then, submitted their best eight compounds, which demonstrated the best affinity and drug-like properties that were designed to the COVID Moonshot Initiative for further testing and drug development.
The third abstract, Design of SARS-CoV-2 main protease inhibitors by computer aided drug design, was presented by Ariela Asllani and Jackson Grotke. They selected a fragment from the COVID Moonshot database (x2600) as a starting point to design new compounds. Using molecular simulation software such as SeeSAR, new compounds were designed and their binding affinities computed. ADME prediction websites such as AdmetSAR and SwissADME, were then utilized to compute the new compounds’ pharmacokinetic and physicochemical properties. The newly designed compounds improve on aspects such as binding affinity, torsion angles, ligand lipophilicity efficiency, and pharmacokinetic properties.