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Theoretical research in structure characteristics of different inhibitors and differences of binding modes with CBP bromodomain.

Abstract：

:The CBP (CREB (cAMP responsive element binding protein) binding protein) bromodomain (BRD) could recognize and bind with acetyl K382 of human tumor suppressor protein p53 which the mutation of encoding gene might cause human cancers. CBP-BRD serves as a promising drug target for several disease pathways and a series of effective drug have been discovered. In this study, molecular dynamics (MD) simulations and molecular mechanics generalized born surface area (MM-GB/SA) approaches were performed to investigate the different binding modes between five inhibitors with CBP-BRD. Based on the energy and conformation analyses, a potent core fragment is chosen to act as the starting point for new inhibitor design by means of LUDI and rational drug design approaches. Then, T.E.S.T and molinspirition were applied to evaluate oral bioavailability and drug promiscuity of the new molecules. These results shed light on the idea for further inhibitor design.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Wang XS,Zheng QC

doi

10.1016/j.bmc.2017.12.040

subject

Has Abstract

pub_date

2018-02-01 00:00:00

pages

712-720

issue

3

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(17)31889-8

journal_volume

26

pub_type

杂志文章

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