Aggregation of the peptide Aβ-42 has been linked to progression of Alzheimer's disease. We are interested in natural product screening and nature-inspired synthetic compounds that inhibit aggregation of amyloid fibrils. Further, we employ various computational methods to understand the biophysical parameters behind amyloid formation. 

Sulfa antibiotics have been previously shown to be competitive inhibitors of dihydropteroate synthase (DHPS), which is integral in the biosynthetic pathway of folic acid in many prokaryotes. Here, we investigate structure-activity relationships in a synthetic library of novel small molecules in antimicrobial activity. 

Several natural product  have been shown to attenuate the growth of tumor cells by blocking mechanisms of the mitotic spindle in rapidly dividing cells. Here, we incorporate natural product screening and de novo molecular design to engineer the next generation of potentially antiproliferative agents towards anti-cancer drugs. 

Etoposide is a clinically used drug that treats a variety of cancer types by inhibiting the action of topoisomerase during DNA replication. Here, we describe a synthetic route towards etoposide, and the design and development of etoposide analogs as potential anti-cancer pharmaceuticals.  

This project is jointly handled by computer science and biochemistry research students. We are working on a machine learning platform for rapid screening of small molecule non-nucleoside antiretroviral inhibitors of the reverse transcriptase enzyme of the Human Immunodeficiency Virus (HIV). 

A collaboration of research advisors are collectively using virtual screening means and molecular biology tools to identify and develop biologics such as siRNA therapies as well as antiretroviral drug repurposing in efforts of accelerating preclinical drug discovery against SARS-CoV2 (novel coronavirus, 2019). Since ASDRP operates at a Biosafety Level 1, no live/actual coronavirus specimens will be handled. 

A collaboration of research advisors (Brah, Tallapaka, Gupta, Njoo) are using computational biophysical models, small molecule screening, and enzyme kinetics to identify small molecule inhibitors of TP53 Induced Glycolysis Regulatory Phosphatase (TIGAR), which has been linked to the replication of cancer cells. There are currently no known inhibitors of TIGAR. 

This work in collaboration between the Clark and Brah groups is currently involved in indium-catalyzed oxidative condensations towards novel benzimidazoles as KRAS inhibitors for cancer therapy.