Krithika Shankaran
Accepted Abstracts: Drug Design
Recently, intelligent drug design has expanded beyond the one drug, one target paradigm. It is now understood that the drug action with multiple targets to address disease, in more subtle and effective ways, is a key pharmacological concept in the coming decade. The promiscuous multitarget ligands, able to interact with monoamine oxidase (MAO) A and B, acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), are developed and examined. These drug targets are important in depression, Alzheimer?s disease, obsessive disorders, and Parkinson?s disease. The most promising compounds are potent inhibitors of both MAO-A and MAO-B and also moderate inhibitors of AChE and BuChE. These multitarget ligands are used in 2D-QSAR, 3D-QSAR, molecular dynamic, and molecular modeling studies. Identification of the molecular determinants that mediate the specific recognition between ligands and their targets were used in collaborative design of novel multi-targeted drugs for the neurodegenerative disorders. Probabilistic methods, based on the Parzen-Rosenblatt Window approach, were applied for prediction of primary pharmaceutical target and off-targets of the examined and designed multitarget compounds. The study of off-target interactions is now recognised as crucial to the understanding of both drug action and toxicology.
Katarina Nikolic has graduated at Faculty of Pharmacy, University of Belgrade, Serbia. She finished her Master studies at Faculty of Physic Chemistry, University of Belgrade, Serbia and completed her Ph.D from Faculty of Pharmacy, University of Belgrade, Serbia. She is Senior Research Associate at the Faculty of Pharmacy, University of Belgrade, Serbia and actively involved in European Cooperation in Science and Technology (COST) CM1103 action. She has published more than 20 research papers and three review papers in reputed scientific journals.
