Drug Designing: Open Access
Open Access

Use of computer aided drug design methods and structural biology in the discovery of a new class of clinical candidates for Diabetes & one FDA approved drug for AIDS

International Conference and Exhibition on Computer Aided Drug Design & QSAR

October 29-31, 2012 DoubleTree by Hilton Chicago-North Shore, USA

M. Rami Reddy

Accepted Abstracts: Drug Design

Abstract :

Fructose 1,6-bisphosphatase (FBPase) is a key regulatory enzyme in the gluconeogenesis pathway. Inhibitors of FBPase are useful for the treatment of diabetes, since excessive flux through the gluconeogenesis pathway is responsible for the hyperglycemia associated with type II diabetes. Discovery of potent and selective inhibitors of FBPase represents a significant challenge for medicinal chemists due to the hydrophilic nature of the adenosine monophosphate binding site. Computational assessment of the binding affinity of enzyme inhibitors prior to synthesis is an important component of computer-assisted drug design paradigms. The presentation will discuss the use of Structural Biology, Structural Bioinformatics, Cheminformatics, Computer Aided Drug Design Methods such as QM/MM based-FEP methods, Medicinal Chemistry and Biology for the discovery of a new class of clinical candidates for type-2 diabetes using FBPase as a target enzyme and one marketed drug for AIDS using HIV-1 protease as a target.