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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 sitePogorelčnik, 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.Vir: Bioorganic & Medicinal Chemistry. - ISSN 0968-0896 (Vol. 23, iss. 15, Aug. 2015, str. 4218-4229)Vrsta gradiva - članek, sestavni del ; neleposlovje za odrasleLeto - 2015Jezik - angleškiCOBISS.SI-ID - 3886961
Avtor
Pogorelčnik, Barbara, 1985- |
Janežič, Matej, kemik, 1990- |
Sosič, Izidor |
Gobec, Stanislav, 1970- |
Šolmajer, Tomaž |
Perdih, Andrej, farmacevt
Teme
DNK topoizomeraza |
računalniško podprto načrtovanje zdravil |
zaviralci katalizatorjev |
mikroraven termoforeze |
ATPaza |
topoizomeraza IIalfa
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vir: Bioorganic & Medicinal Chemistry. - ISSN 0968-0896 (Vol. 23, iss. 15, Aug. 2015, str. 4218-4229)
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Povezave do osebnih bibliografij avtorjev | Povezave do podatkov o raziskovalcih v sistemu SICRIS |
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Pogorelčnik, Barbara, 1985- | 33211 |
Janežič, Matej, kemik, 1990- | ![]() |
Sosič, Izidor | 30816 |
Gobec, Stanislav, 1970- | 15284 |
Šolmajer, Tomaž | 01661 |
Perdih, Andrej, farmacevt | 25493 |
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