Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2
Sign Up to like & getrecommendations! Published in 2023 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2212931120
Abstract: Significance The nonstructural protein 3 (NSP3) of the severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) contains a conserved macrodomain enzyme (Mac1) that is critical for pathogenesis and lethality. There are currently no well-validated inhibitors for this protein.… read more here.
Keywords: iterative computational; macrodomain; design crystallographic; crystallographic screening ... See more keywords
Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Sign Up to like & getrecommendations! Published in 2019 at "Drug Discovery Today"
DOI: 10.2210/pdb6qa4/pdb
Abstract: We present a novel crystallographic screening methodology (MiniFrags) that employs high-concentration aqueous soaks with a chemically diverse and ultra-low-molecular-weight library (heavy atom count 5–7) to identify ligand-binding hot and warm spots on proteins. We propose… read more here.
Keywords: low molecular; drug; ultra low; crystallographic screening ... See more keywords