Our lab is well equipped with basic facilities for organic synthesis, chromatography techniques, protein purification, chemoinformatics, modeling and simulation software.
The major focus of our group is to generate therapeutics towards various diseases and infectious agents using a combined approach of medicinal chemistry, drug discovery, chemical biology, chemoinformatics, and biochemistry. Current research topics include:
Venoms derived drugs for TB: Of particular interest to us is the development of therapeutics against M. tuberculosis by exploring venoms from different species.
Targeting DprE1 enzyme: DprE1 and DprE1-DprE2 enzyme complex is a potential drug target for pharmacological intervention against M. tuberculosis. We are exploring small molecule for targeting these important cell wall enzymes.
DNA encoded libraries to discover Sirtuin agonists as pan antivirals: We are interested in developing antiviral therapeutics using DNA encoded and peptoid libraries.
SIRT activators and inhibitors of high affinity and specificity: Our interest is to develop therapeutics by selectively targeting SIRT proteins.
Recently, we identified six inhibitors against both SIRT2 and SIRT3, out of which four are selective to SIRT3. The screening library was selected by employing EpiDBase. EpiDBase was developed by our group and it consists of ligands against epigenetic proteins with information such as experimental IC50 value, structural data, toxicological and chemoinformatics profile etc. Similarly, we also developed SMMRNA database targeting RNA molecules. We also investigated the missing structural information about the two disordered regions of Mtb DprE1 enzyme. We used computational modeling and MD simulations and determined that these regions are involved in DprE1-DprE2 complex formation.