The challenges of new drug discovery for oral anti diabetic drugs: Molecular dynamics simulations, pharmacophore modeling and molecular design of PTP1B allosteric inhibitors
Associate Professor, National Institute of Pharmaceutical Education and Research (NIPER), Mohali
Project Overview
Study interaction and energy aspects of binding, affinity and selectivity of allosteric inhibitors by performing comparative molecular dynamics and binding free energy calculations on the PTP1B. Study the changes in the protein associated with the simultaneous binding of substrate and allosteric inhibitor at their respective site using molecular dynamics. Structure based and ligand based Pharmacophore model generations and virtual screening of libraries.
Associate Professor, National Institute of Pharmaceutical Education and Research (NIPER), Mohali
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