Selected naturally-occurring cyclophanes of the <i>Nostoc</i> species, which are known inhibitors of cancer, were computationally docked to active subunits of the proteasome (4R3O) and immunoproteasome (3UNH). Docking analyses were carried out using Glide® and other computational software (e.g., Autodock®). The results confirmed binding to known selectivity sites, but new sites were also found. The binding residues of all sites were determined. Research is continuing with inclusion of all the active subunits of the proteasome, and expansion of ligand candidate inhibitors. The importance of the project relates to the promotion and development of new anticancer proteasome inhibitors.

Proteasome inhibition by selected cyclophane anticancer drugs - a computational chemistry analysis

255th National Meeting (2018)

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