Assessment of the free binding energy of 1,25-dihydroxyvitamin D3 and its analogs with the human VDR receptor model

• Authors: Karol Kamel , Andrzej Kolinski
• Languages of publication: EN

Abstracts

EN

1,25-dihydroxyvitamin D3 has quite significant anticancer properties, but its strong calcemic effect in principle excludes it as a potential anticancer drug. Currently, a lot of effort is being devoted to develop potent anticancer analogs of 1,25-dihydroxyvitamin D3 that would not induce hypercalcemia during therapy. In this work, the free binding energy of the VDR receptor with 1,25-dihydroxyvitamin D3 and its three potent analogs (EB 1089, KH 1060 and RO 25-9022) is calculated and compared with each other. With this approach, we could estimate the relative binding affinity of the most potent analog, RO 25-9022, and also revealed a quite distinct mechanism of its interaction with VDR.

Keywords

EN

KH 1060; drug design; docking; EB 1089; vitamin D; RO 25-9022

• Publisher: Polish Biochemical Society
• Journal: Acta Biochimica Polonica
• Year: 2012
• Volume: 59
• Issue: 4
• Pages: 653-660

Dates

published

2012

received

2012-06-28

revised

2012-09-21

accepted

2012-10-04

(unknown)

2012-10-16

Contributors

author

Karol Kamel

• Laboratory of Theory of Biopolymers, Faculty of Chemistry, University of Warsaw, Warsaw, Poland

author

Andrzej Kolinski

• Laboratory of Theory of Biopolymers, Faculty of Chemistry, University of Warsaw, Warsaw, Poland

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