Molecular modeling studies toward the structural optimization of new cyclopeptide-based HDAC inhibitors modeled on the natural product FR235222

Bioorganic & Medicinal Chemistry
Simone Di MiccoGiuseppe Bifulco

Abstract

The natural cyclopeptide FR235222 is a potent HDAC inhibitor displaying relevant multiple anticancer effects and is considered an attractive lead compound for the generation of new and more effective antitumor therapeutics. Recently, we have synthesized a small collection of FR235222 simplified analogues which showed interesting biological activities. These results encouraged us to further explore the structural determinants responsible for the activity of this class of HDAC inhibitors in order to gain guidelines for the rational design of new derivatives with putative higher affinity for this target. In the present paper, we report the results obtained, docking these ligands in the binding pocket of HDLP, an HDAC homologue.

References

Oct 7, 2003·Oncogene·Richard L Momparler

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Citations

Mar 21, 2012·Journal of Molecular Modeling·Michael Brunsteiner, Pavel A Petukhov
Aug 4, 2012·Future Medicinal Chemistry·Giuseppe GianniniManuela Rodriquez
Jul 22, 2009·Journal of Molecular Recognition : JMR·Maria Chiara MontiAgostino Casapullo
Mar 5, 2015·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Madhusoodanan MottamalGuangdi Wang
Oct 20, 2018·Current Medicinal Chemistry·Loredana CappellacciRiccardo Petrelli
Apr 13, 2010·Bioorganic & Medicinal Chemistry·Stefania TerraccianoInes Bruno
Dec 14, 2021·Frontiers in Molecular Biosciences·Maria Carmina ScalaMarina Sala

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