Our Science – Das Website
Debananda Das, Ph.D.
Dr. Das's current research interests are as follows:
1. Prediction of affinity of small molecule inhibitors against proteins with resistant mutations: The prediction of activity of a new inhibitor against mutant proteins is important in light of drug resistance in several diseases including AIDS and cancer. More reliable predictions of the binding affinity of inhibitors against proteins with drug-resistant mutations would be of use in the design of novel and more potent inhibitors. We are working on improving the performance of current free energy of binding algorithms with improved treatment of solvation and electrostatics to more accurately determine the binding free energies of newer potential inhibitors.
2. Interaction of small molecule inhibitors with CCR5: We had built a robust model of the interaction of CCR5 with its inhibitors. Over the years we have made improvements to our original model to rationalize new experimental data. We are currently working on deducing structural interactions of several new classes of inhibitors with CCR5. The structure-to-activity relationships deduced by our models help in the future design and synthesis of inhibitors with improved potency and properties.
3. Virtual Screening to identify new class of inhibitors: We are applying virtual screening techniques in identifying new class of inhibitors against well validated cellular and viral targets of HIV.
This page was last updated on 2/21/2013.