Tejender S Thakur, Ph.D.
Senior Scientist, Molecular and Structural Biology
Our main research interests are to study of the solid state chemistry of drugs and to develop new crystalline solids with improved physicochemical properties such as solubility, thermal and mechanical stability etc. This involves a thorough study of various types intermolecular interactions such as, hydrogen bonds, dipole...dipole interactions present in molecular crystals. We study these intermolecular interactions with the help of topological analysis of electron density obtained from the experimental high resolution X-ray diffraction studies. We also use ab-initio calculations to study these interactions in gas phase and in crystals using periodic density functional theory (DFT) calculations. Our research group is currently working on the polymorph screening of drugs and on the development of new crystalline cocrystals/salt based pre-formulations for drugs developed within the institute by using experimental crystal engineering techniques and crystal structure prediction (CSP) computations. Beside these our group also use molecular modeling tools to study ligand–protein interactions for inhibitor design.
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