Computer-Aided Pattern Analysis for the Prediction of Multitarget ABC Transporter Inhibitors

webinar

Thu, 27 Jan 2022, 17:00 CET (Berlin)

Dr. Vigneshwaran Namasivayam, University of Bonn, Germany

Computer-Aided Pattern Analysis for the Prediction of Multitarget ABC Transporter Inhibitors

Disfunction of ATP-binding cassette (ABC) transport proteins contributes to a plethora of human diseases. These encompass neurological disorders such as Alzheimer’s Disease, metabolic diseases, and related illnesses, such as atherosclerosis, as well as critical pathological conditions, such as multidrug-resistant cancer. Small molecules targeting these efflux pumps represent helpful tools to monitor, influence and study them for a general understanding of their mechanism of action. Beyond this they serve for an exploration as potential pharmacological targets to develop innovative diagnostics and therapeutics. Although some advances have been made in the field of relatd drug development within the last 30 years, the vast majority of ABC transporters can still be considered as understudied with no known small molecule modulators.

Vigneshwaran will present an innovative approach to discover novel small-molecules that target multiple ABC transporters; he coined the method Computer-aided Pattern Analysis, in short “C@PA”. Our guest speaker will not only explain the methodology to gain new molecules with advanced substructural features of yet unexplored composition and orientation, but he will also motivate the concept of this polypharmacological approach to explore and potentially exploit understudied ABC transporters as druggable targets of the future.

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