Scientists Dr M. Rami Reddy and Dr Mark Erion, in consultation with Dr U Chandra Singh have developed computer-assisted drug design (CADD) approaches for the discovery of potential novel drugs for type-2 diabetes.

The technology would be useful for improving the drug discovery process by eliminating the number of compounds to be synthesized and tested in the lab by more than 90 per cent. As a result, this novel technology will reduce drug discovery time and costs significantly.

The method included certain calculations using the quantum mechanics-based free energy perturbation (FEP) methodology demonstrating, for the first time, the ability to accurately calculate relative inhibitory potencies of potential drug candidates. It exactly predicted the potencies of several inhibitors of fructose 1,6-bisphosphatse, an enzyme that is considered a potential new drug target for type 2 diabetes. Dr M Rami Reddy, head of CADD, cheminformatics, structural bioinformatics and structural biology groups at Metabasis Therapeutics told Pharmabiz.

"This was previously shown to accurately predict various molecular properties that are frequently important for drug design. The results from the earlier calculations were consistent with the corresponding experimental data and represent an improvement over the conventional FEP methods. Computational details and the initial results that both validated the approach and demonstrated its accuracy and utility", he said.

According to Dr Reddy, usually any novel drug discovery and development takes between 10 to 15 years of time and costs more than US $ 800 million. But, with the use of CADD technology there would be significant reduction in the time (between 30 to 50 per cent) and investment made during the drug discovery for critical diseases such as AIDS and cancer, the market size of these drugs is estimated to be around US $10 billion. Recently Dr Reddy has presented "Use of Computer-Assisted Drug Design (CADD) Approaches for the Discovery of Potential Novel Drugs for type 2 diabetes" presentation at the American Chemical Society Meeting in Chicago as part of the Rational Drug Design Symposium.