Presentation (Project) Title

Determining the Binding Potential Between Coral Natural Products and Cancer Protein Targets via in-Silico High Throughput Screening

Mentor Information

Bill Baker (Chemistry)

Presentation Format

Event

Abstract

Natural products have long provided new and interesting compounds with potential pharmaceutical applications. In-silico resources, such as Schrodinger’s Maestro, allow researchers to better analyze and understand the interactions between ligands and target proteins. This project examines the docking potential of over 5000 coral compounds against various common cancer target proteins. High-throughput virtual screening (HTVS), standard precision (SP) docking, and extra precision (XP) docking are performed in successive order to select which coral compounds would bind most favorably with each of the distinct cancer targets, with each round of the screening process becoming more stringent. From the final pool of compounds, we have identified several promising hits that can eventually be analyzed for potential pharmaceutical applications.

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Determining the Binding Potential Between Coral Natural Products and Cancer Protein Targets via in-Silico High Throughput Screening

Natural products have long provided new and interesting compounds with potential pharmaceutical applications. In-silico resources, such as Schrodinger’s Maestro, allow researchers to better analyze and understand the interactions between ligands and target proteins. This project examines the docking potential of over 5000 coral compounds against various common cancer target proteins. High-throughput virtual screening (HTVS), standard precision (SP) docking, and extra precision (XP) docking are performed in successive order to select which coral compounds would bind most favorably with each of the distinct cancer targets, with each round of the screening process becoming more stringent. From the final pool of compounds, we have identified several promising hits that can eventually be analyzed for potential pharmaceutical applications.