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Structure-Based Design of New KSP-Eg5 Inhibitors Assisted by a Targeted Multicomponent Reaction
- Carbajales, Carlos (author)
- Prado, Miguel Angel (author)
-
- Gutierrez-de-Teran, Hugo (author)
- Uppsala universitet,Beräknings- och systembiologi
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- Cores, Angel (author)
- Azuaje, Jhonny (author)
- Novio, Silvia (author)
- Jesus Nunez, Maria (author)
- Fernandez-Garcia, Belen (author)
- Sotelo, Eddy (author)
- Garcia-Mera, Xerardo (author)
- Sanchez-Lazo, Pedro (author)
- Freire-Garabal, Manuel (author)
- Coelho, Alberto (author)
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- (creator_code:org_t)
- 2014-06-18
- 2014
- English.
- In: ChemBioChem. - : Wiley. - 1439-4227 .- 1439-7633. ; 15:10, s. 1471-1480
- Journal article (peer-reviewed)
Abstract
Subject headings
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- An integrated multidisciplinary approach that combined structure-based drug design, multicomponent reaction synthetic approaches and functional characterization in enzymatic and cell assays led to the discovery of new kinesin spindle protein (KSP) inhibitors with antiproliferative activity. A focused library of new benzimidazoles obtained by a Ugi + Boc removal/cyclization reaction sequence generated low-micromolar-range KSP inhibitors as promising anticancer prototypes. The design and functional studies of the new chemotypes were assessed by computational modeling and molecular biology techniques. The most active compounds-20 (IC50=1.49 mu m, EC50=3.63 mu m) and 22 (IC50=1.37 mu m, EC50=6.90 mu m)-were synthesized with high efficiency by taking advantage of the multicomponent reactions.
Subject headings
- NATURVETENSKAP -- Biologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences (hsv//eng)
Keyword
- antitumor agents
- drug design
- inhibitors
- kinesin spindle protein
- multicomponent reactions
Publication and Content Type
- ref (subject category)
- art (subject category)
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- Uppsala University
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