Drug discovery, computer-aided molecular modeling and design, bioinformatics and cheminformatics
Our laboratory specializes in the development and application of computational tools in bioinformatics, cheminformatics, and computer-aided drug discovery. Examples of specific projects are described below.
Novel Opioid Receptor Active Agents
The aim of this project is the discovery of therapeutic agents that can alleviate pain as do narcotics but do not possess their addictive and other negative side effects. Potential therapeutic applications include analgesics, immunomodulatory agents for treating immune disorders, and new treatments for drug addiction. Our laboratory has already discovered and patented a new class of compounds, structurally distinct from morphine-like opioids, that exhibit high binding affinity for the opioid receptors.
Novel Na. K-ATPase inhibitors for the therapeutic treatment of cardiovascular diseases
Cardioglycosides such as digoxin and digitoxin, which are the drugs of choice for the clinical treatment of congestive heart failure, work by inhibiting Sodium Potassium (Na. K-) ATPase. Unfortunately, these cardioglycoside drugs have narrow therapeutic indices resulting in severe toxic side effects. Our laboratory has constructed a computer model of human Na. K-ATPase, thus guiding the rational computer-aided design of novel inhibitors that exhibit good potency yet low toxicity.
Computer Models for Predicting the Toxicology and Environmental Impact of Chemicals
Our laboratory is developing and applying computational tools useful for predicting the toxicology and environmental impact of chemicals that can interfere with our delicate endocrine system, in particular the estrogen receptor, androgen receptor, and the steroid & xenobiotic receptor. Our research has led to the discovery of new molecules for these receptors as potential therapeutic agents.
Discovery of Novel Anti-Malarial Agents
Plasmodium (P.) falciparum is responsible for the most severe of the 300 to 500 million clinical cases and for over 95% of the 1-3 million worldwide deaths resulting annually from malarial infection. The overall objective of this research project is to computer design, chemically synthesize, and biologically evaluate a series of novel P. falciparum kinase inhibitors as therapeutic agents for the treatment of malaria.