Exhaustive search of the configurational space of heat‐shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking

Gert‐Jan Bekker; Mitsugu Araki; Kanji Oshima; Yasushi Okuno; Narutoshi Kamiya

doi:10.1002/jcc.26203

Exhaustive search of the configurational space of heat‐shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking

Journal of Computational Chemistry ◽

10.1002/jcc.26203 ◽

2020 ◽

Vol 41 (17) ◽

pp. 1606-1615 ◽

Cited By ~ 1

Author(s):

Gert‐Jan Bekker ◽

Mitsugu Araki ◽

Kanji Oshima ◽

Yasushi Okuno ◽

Narutoshi Kamiya

Keyword(s):

Molecular Dynamics ◽

Heat Shock ◽

Heat Shock Protein ◽

Heat Shock Protein 90 ◽

Exhaustive Search ◽

Configurational Space ◽

Dynamic Docking

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Identification of the naphthoquinone derivative inhibitors binding site in heat shock protein 90: an induced-fit docking, molecular dynamics and 3D-QSAR study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1803134 ◽

2020 ◽

pp. 1-11

Author(s):

Claudio Godoy-Castillo ◽

Nicolas Bravo-Acuña ◽

Gloria Arriagada ◽

Fernando Faunes ◽

Roberto León ◽

...

Keyword(s):

Molecular Dynamics ◽

Heat Shock ◽

Heat Shock Protein ◽

Binding Site ◽

Heat Shock Protein 90 ◽

3D Qsar ◽

Induced Fit Docking ◽

Induced Fit ◽

Qsar Study ◽

Naphthoquinone Derivative

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Understanding conformational diversity of heat shock protein 90 (HSP90) and binding features of inhibitors to HSP90 via molecular dynamics simulations

Chemical Biology & Drug Design ◽

10.1111/cbdd.13623 ◽

2019 ◽

Vol 95 (1) ◽

pp. 87-103 ◽

Cited By ~ 1

Author(s):

Fangfang Yan ◽

Xinguo Liu ◽

Shaolong Zhang ◽

Qinggang Zhang ◽

Jianzhong Chen

Keyword(s):

Molecular Dynamics ◽

Heat Shock ◽

Heat Shock Protein ◽

Molecular Dynamics Simulations ◽

Heat Shock Protein 90 ◽

Conformational Diversity ◽

Dynamics Simulations

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In silico design novel vibsanin B derivatives as inhibitor for heat shock protein 90 based on 3D-QSAR, molecular docking and molecular dynamics simulation

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1671900 ◽

2019 ◽

Vol 38 (14) ◽

pp. 4313-4324

Author(s):

Qingxiu He ◽

Han Chu ◽

Yuxuan Wang ◽

Haiqiong Guo ◽

Yuanqiang Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Heat Shock ◽

Heat Shock Protein ◽

In Silico ◽

Heat Shock Protein 90 ◽

3D Qsar ◽

Dynamics Simulation ◽

In Silico Design

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Glycyrrhizin effects rat hepatocytes via the reduction of heat shock protein 90 expression

Gastroenterology ◽

10.1016/s0016-5085(01)81776-5 ◽

2001 ◽

Vol 120 (5) ◽

pp. A357-A357

Author(s):

T YOH ◽

T NAKASHIMA ◽

Y SUMIDA ◽

Y KAKISAKA ◽

H ISHIKAWA ◽

...

Keyword(s):

Heat Shock ◽

Heat Shock Protein ◽

Heat Shock Protein 90 ◽

Rat Hepatocytes

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430: Modulation of Heat-Shock Protein 90 (HSP90) Client Protein Expression in Prostate Cancer Cells by a Novel Novobiocin Analog

The Journal of Urology ◽

10.1016/s0022-5347(18)32686-7 ◽

2006 ◽

Vol 175 (4S) ◽

pp. 140-140

Author(s):

Manlio A. Goetzl ◽

Brian S. Blagg ◽

Benjamin Cronk ◽

Len Neckers ◽

Jeffrey M. Holzbeierlein

Keyword(s):

Prostate Cancer ◽

Heat Shock ◽

Heat Shock Protein ◽

Protein Expression ◽

Cancer Cells ◽

Heat Shock Protein 90 ◽

Client Protein ◽

Prostate Cancer Cells ◽

Hsp90 Client Protein

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Faculty Opinions recommendation of High throughput virus-induced gene silencing implicates heat shock protein 90 in plant disease resistance.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1003609.201391 ◽

2003 ◽

Author(s):

Jen Sheen

Keyword(s):

Disease Resistance ◽

Heat Shock ◽

Heat Shock Protein ◽

Gene Silencing ◽

High Throughput ◽

Plant Disease Resistance ◽

Plant Disease ◽

Heat Shock Protein 90 ◽

Virus Induced Gene Silencing

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Faculty Opinions recommendation of Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1082926.535884 ◽

2007 ◽

Author(s):

Homer Pearce

Keyword(s):

Heat Shock ◽

Heat Shock Protein ◽

Molecular Chaperone ◽

Heat Shock Protein 90

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Faculty Opinions recommendation of A pivotal role for heat shock protein 90 in Ewing sarcoma resistance to anti-insulin-like growth factor 1 receptor treatment: in vitro and in vivo study.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1120094.576229 ◽

2008 ◽

Author(s):

Richard Riedel

Keyword(s):

Growth Factor ◽

Heat Shock ◽

Heat Shock Protein ◽

Ewing Sarcoma ◽

Heat Shock Protein 90 ◽

Pivotal Role ◽

In Vivo Study ◽

Insulin Like Growth Factor

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Faculty Opinions recommendation of Heat shock protein 90 as a drug target against protozoan infections: biochemical characterization of HSP90 from Plasmodium falciparum and Trypanosoma evansi and evaluation of its inhibitor as a candidate drug.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.5285957.5228055 ◽

2010 ◽

Author(s):

Leonard Neckers

Keyword(s):

Plasmodium Falciparum ◽

Heat Shock ◽

Heat Shock Protein ◽

Drug Target ◽

Biochemical Characterization ◽

Heat Shock Protein 90 ◽

Trypanosoma Evansi ◽

Candidate Drug ◽

Protozoan Infections

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Faculty Opinions recommendation of Charged linker sequence modulates eukaryotic heat shock protein 90 (Hsp90) chaperone activity.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.717953651.793459252 ◽

2012 ◽

Author(s):

Norma A Bobadilla ◽

Jonatan Barrera Chimal

Keyword(s):

Heat Shock ◽

Heat Shock Protein ◽

Heat Shock Protein 90 ◽

Chaperone Activity ◽

Linker Sequence ◽

Hsp90 Chaperone

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