About the Talk
Presenter
Özge Kürkçüoğlu: Associate Professor, Istanbul Technical University
Özge Kürkçüoğlu is an Associate Professor in the Department of Chemical Engineering at Istanbul Technical University, Türkiye. Her work develops network-based models of protein structures to identify allosteric communication and druggable sites, with applications to the bacterial ribosome and to class A GPCRs.
Abstract
Designing new drugs to treat diseases necessitates a large amount of budget and time. Here, computational techniques can guide the experimental studies by suggesting new drug binding sites on protein complexes, screening virtual compound libraries to target critical sites, and proposing pharmacophore models for de novo drug design. Numerous computer-aided drug design efforts currently focus on allosteric sites that can alter active sites of the proteins from remote regions and modulate their biological activity. In addition, low conservation of allosteric sites among organisms can be exploited to suggest species-specific compounds when the targeted protein has a highly conserved active site. In this talk, I will present the residue interaction network model developed to suggest putative allosteric sites on protein structures for drug binding. The model describes the protein native structure as a bi-directional weighted graph based on its contact topology. The network centrality measures, especially the betweenness of the nodes forming the graph, reveal residues with a high capability to receive and send a perturbation across the protein structure using tertiary interactions, which is critical in allostery. The success of the model has been demonstrated for different proteins and complexes, including the G-protein coupled receptors (GPCRs), that are implicated in numerous diseases. The residue network model is straightforward, computationally efficient, and can be implemented to different protein complexes without necessitating any force field.
Date: February 12th, 2025 – 1:00 pm (GMT+3)
Language: English
