scholarly journals Hsp90 Inhibitors, Part 2: Combining Ligand-Based and Structure-Based Approaches for Virtual Screening Application

2014 ◽  
Vol 54 (3) ◽  
pp. 970-977 ◽  
Author(s):  
Antonia Caroli ◽  
Flavio Ballante ◽  
Richard B. Wickersham ◽  
Federico Corelli ◽  
Rino Ragno
Keyword(s):  
Virtual Screening ◽  
Hsp90 Inhibitors

Hsp90 Inhibitors and Drugs from Fragment and Virtual Screening

2011 ◽  
pp. 61-82 ◽  
Author(s):  
Stephen Roughley ◽  
Lisa Wright ◽  
Paul Brough ◽  
Andrew Massey ◽  
Roderick E. Hubbard
Keyword(s):  
Virtual Screening ◽  
Hsp90 Inhibitors

scholarly journals Identification, Design and Bio-Evaluation of Novel Hsp90 Inhibitors by Ligand-Based Virtual Screening

PLoS ONE ◽  
2013 ◽  
Vol 8 (4) ◽  
pp. e59315 ◽  
Author(s):  
JianMin Jia ◽  
XiaoLi Xu ◽  
Fang Liu ◽  
XiaoKe Guo ◽  
MingYe Zhang ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Hsp90 Inhibitors

Identification of New Hsp90 Inhibitors: Structure Based Virtual Screening, Molecular Dynamic Simulation, Synthesis and Biological Evaluation

2021 ◽  
Vol 21 ◽  
Author(s):  
Maryam Abbasi ◽  
Massoud Amanlou ◽  
Mahmoud Aghaei ◽  
Farshid Hassanzadeh ◽  
Hojjat Sadeghi-Aliabadi
Keyword(s):  
Virtual Screening ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Md Simulations ◽  
Biological Evaluation ◽  
Dynamics Simulation ◽  
Hsp70 Expression ◽  
Hsp90 Inhibitors ◽  
Screening Study

Background: Heat shock protein90 (Hsp90) is overexpressed in tumor cells, thus the inhibition of the Hsp90 ATPase activity would be a meaningfully an effective strategy in cancer therapy. Objective: The present work was aimed at four steps: designing new Hsp90 inhibitors as anti-cancer by a virtual screening study; synthesize designed compounds; biological evaluation of them and finally molecular dynamic (MD) simulations of best compounds. Methods: A virtual screening study was performed on a library (100 compounds) of the ZINC database with benzimidazole scaffold; then an extracted compound and two derivatives were synthesized. The anti-proliferative and ATPase inhibitory activities of these compounds were evaluated by MTT and ATPase inhibition assays, respectively. The western blot analysis was performed to the evaluation of the expression level of Hsp70 and Her2 proteins. Finally, 200 ns molecular dynamic simulation was carried out to confirm stability the strongest synthesized compound in Hsp90 active site. Results: ZINC00173501 compound with an aminobenzimidazole scaffold was chosen by the virtual screening study. ZINC00173501 compound and two of its derivatives were synthesized. ATPase inhibitory activity of three synthesized compounds shown that ZINC00173501 compound was the most potent inhibitor (IC50= 8.6 μM) with the anti-proliferative activity 14.41 μM, 19.07 μM and more than 100 μM against MCF-7, HeLa and HUVEC cell lines, respectively. The high level of Hsp70 expression and low level of Her2 expression confirmed ZINC00173501 as an Hsp90 inhibitor. Finally, molecular dynamics simulation showed that ZINC00173501 was stable in Hsp90 active cite during 200 ns simulation. Conclusion: The biological evaluation results show that 2-aminobenzimidazole scaffold could be suggested as a lead for inhibition of Hsp90.

3D QSAR pharmacophore based virtual screening and molecular docking for identification of potential HSP90 inhibitors

2010 ◽  
Vol 45 (6) ◽  
pp. 2132-2140 ◽  
Author(s):  
Sugunadevi Sakkiah ◽  
Sundarapandian Thangapandian ◽  
Shalini John ◽  
Yong Jung Kwon ◽  
Keun Woo Lee
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
3D Qsar ◽  
Hsp90 Inhibitors

Identification of new Hsp90 inhibitors by structure-based virtual screening

2009 ◽  
Vol 19 (16) ◽  
pp. 4839-4842 ◽  
Author(s):  
Tae-Joon Hong ◽  
Hwangseo Park ◽  
Yun-Jung Kim ◽  
Jae-Hoon Jeong ◽  
Ji-Sook Hahn
Keyword(s):  
Virtual Screening ◽  
Hsp90 Inhibitors

Multiclass Comparative Virtual Screening to Identify Novel Hsp90 Inhibitors: A Therapeutic Breast Cancer Drug Target

2015 ◽  
Vol 15 (1) ◽  
pp. 57-64 ◽  
Author(s):  
Nageswara Dunna ◽  
Srinivas Bandaru ◽  
Uday Akare ◽  
Siddheshwar Rajadhyax ◽  
Venkata Gutlapalli ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Virtual Screening ◽  
Drug Target ◽  
Cancer Drug ◽  
Hsp90 Inhibitors

Virtual screening and biophysical studies lead to HSP90 inhibitors

2017 ◽  
Vol 27 (2) ◽  
pp. 277-281 ◽  
Author(s):  
Renjie Huang ◽  
Daniel M. Ayine-Tora ◽  
M. Nasri Muhammad Rosdi ◽  
Yu Li ◽  
Jóhannes Reynisson ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Hsp90 Inhibitors ◽  
Biophysical Studies

Pharmacophore-based virtual screening and docking studies on Hsp90 inhibitors

2010 ◽  
Vol 21 (5-6) ◽  
pp. 445-462 ◽  
Author(s):  
S. Saxena ◽  
S.S. Chaudhaery ◽  
K. Varshney ◽  
A.K. Saxena
Keyword(s):  
Virtual Screening ◽  
Docking Studies ◽  
Hsp90 Inhibitors

A novel class of Hsp90 inhibitors isolated by structure-based virtual screening

2007 ◽  
Vol 17 (22) ◽  
pp. 6345-6349 ◽  
Author(s):  
Hwangseo Park ◽  
Yun-Jung Kim ◽  
Ji-Sook Hahn
Keyword(s):  
Virtual Screening ◽  
Hsp90 Inhibitors
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