Recent contributions in ligand design, virtual screening and antibiotic resistance evolution

<strong>School of Computational and Integrative Sciences (SCIS)</strong> a seminar by <strong>Dr. Soumi Sengupta</strong> on <strong>Recent contributions in ligand design, virtual screening and antibiotic resistance evolution</strong> <strong>18h February, 2015</strong> <strong>Abstract : </strong>Mycobacterium tuberculosis (mtb), a gram positive bacillus, is the causative agent of the dreadful disease, tuberculosis (TB). It is claiming alarming number of lives with the emergence of multi-drug-resistant (MDR) and extensively-drug-resistant (XDR) strains and its co-infection with human immunode?ciency virus (HIV). The speaker has extensively worked on drug design algorithms and techniques with a focus on mtb. Three dimensional homo-dimeric structure of maltosyl transferase of mtb (mtb GlgE), a potential drug target, is modelled and analysed. Interestingly its monomer contains two unique inserts. Further other potential drug targets of mtb along with mtb GlgE have been studied using both virtual screening and de novo ligand design techniques and their probable lead molecules are predicted and reported. However there are several aspects to drug discovery research other than lead molecule design, one of them being drug resistance. Therefore, development of a framework for finding out probable mutable structures of existing drug targets has been initiated. The approach involves construction of protein networks based on structural similarity. Based on this network it is possible to analyse naturally occurring variants on any active site of a protein which can be helpful while studying drug resistance.