Computational studies of a novel plant-specific autophagy target

NAISS 2023/5-471


NAISS Medium Compute

Principal Investigator:

Adrian Dauphinee


Sveriges lantbruksuniversitet

Start Date:


End Date:


Primary Classification:

30103: Medicinal Chemistry

Secondary Classification:

10407: Theoretical Chemistry

Tertiary Classification:

10601: Structural Biology



Our research focuses on clarifying the role of a novel target that we discovered to be involved in plant autophagy and whose modulation with small molecules can be potentially exploited for improving agricultural practices. Our group has already identified a series of novel modulators and obtained preliminary structural data by X-ray crystallography. However, more studies are required to further elucidate the target's biological function and structure-activity relationships of small molecule modulators. We aim to perform virtual screening campaigns for hit identification and hit-to-lead optimization of enhanced ligands to rationalize key protein-ligand interactions and further clarify the role of the target in plant physiology for agricultural applications. We will perform structure-based virtual screening of large commercial chemical space (> 5 billion compounds) by using molecular docking and experimentally resolved structures of the target protein. The selected candidates will be experimentally evaluated through a novel screening pipeline that we have recently published. Our research is funded by Formas and the Carl Tryggers Foundation.