Journal of Bioequivalence & Bioavailability

Computational technique ? A promising pathway for drug discovery: A case study

3^rd World Congress Bioavailability & Bioequivalence

March 26-28, 2012 Marriott Hotel & Convention Centre, Hyderabad, India

Uma Vuruputuri

Posters: J Bioequiv Availab

Abstract:

D rug discovery is a complex process which involves an interdisciplinary approach to design effective feasible drugs (1). The development of new drugs with potential therapeutic applications is one of the most complex process in the pharmaceutical industry (2). Millions of dollars and man hours are dedicated to the discovery of new therapeutic agents. Rational drug discovery process combat and supersede the conventional process with the advent of proteomic, genomic and structural information (3). The computational techniques and informatics assist in predicting the 3D structures, the active site, the binding modes of molecules and the ADME properties. The paramount of work is evident from recent publications in this area (4, 5 and the references therein). The present work showcases the application of structure based drug designing techniques, in the identification of new molecular entities with potential therapeutic value with reference to cancer and tuberculosis. Novel proteins in Mycobacterium tuberculosis are targeted, their 3D structure evaluated, active site identified, virtual screening carried out using Glide software to identify novel leads to inhibit the target proteins. A similar procedure was also applied to the proteins which play an important role in apoptotic pathway. The identified lead molecules were synthesized and their biological activity tested which show promising results. These new molecular entities offer promising therapeutics for further stage of drug discovery