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4,6- substituted-1,3,5-triazin-2(1H)-ones as monocyclic catalytic inhibitors of human DNA topoisomerase ▫$II\alpha$▫ targeting the ATP binding site
Pogorelčnik, Barbara, 1985- ...
Human DNA topoisomerase II[alpha] (htII[alpha]) is a validated target for the development of novel anticancer agents. Starting from our discovered 4-amino-1,3,5-triazine inhibitors of htII[alpha], we ...investigated a library of 2,4,6-trisubstituted-1,3,5-triazines for novel inhibitors that bind to the htII[alpha] ATP binding site using a combination of structure-based and ligand-basedpharmacophore models and molecular docking. 4,6-substituted-1,3,5-triazin-2(1H)-ones 8, 9 and 14 were identified as novel inhibitors with activity comparable to the established drug etoposide (1). Compound 8 inhibits the htII[alpha] decatenation in a superior fashion to etoposide.Cleavage assays demonstrated that selected compounds 8 and 14 do notact as poisons and antagonize the poison effect of etoposide. Microscale thermophoresis (MST) confirmed binding of compound 8 to the htII[alpha] ATPase domain and compound 14 effectively inhibits the htII[alpha] mediated ATP hydrolysis.The molecular dynamics simulation study provides further insight into the molecular recognition. The 4,6-disubstituted-1,3,5-triazin-2(1H)-ones represent the first validated monocyclic class of catalytic inhibitors that bind to the to the htII[alpha] ATPase domain.
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