3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold-Reference-Cited by-同舟云学术

3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold

Published:2017-05-24 Issue:6 Volume:36 Page:1463-1478
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Abbasi Maryam¹,Sadeghi-Aliabadi Hojjat¹,Amanlou Massoud²

Affiliation:

1. Faculty of Pharmacy, Department of Medicinal Chemistry, Isfahan University of Medical Sciences, 81746-73461 Isfahan, Iran

2. Faculty of Pharmacy, Department of Medicinal Chemistry, Drug Design and Development Research Center, Tehran University of Medical Sciences, Tehran, Iran

Funder

Tehran University of Medical Sciences and Health Services

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2017.1326319

Reference41 articles.

1. A study on quantitative structure–activity relationship and molecular docking of metalloproteinase inhibitors based on L-tyrosine scaffold

2. Prediction of dual agents as an activator of mutant p53 and inhibitor of Hsp90 by docking, molecular dynamic simulation and virtual screening

3. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

4. Pharmacophore model prediction, 3D-QSAR and molecular docking studies on vinyl sulfones targeting Nrf2-mediated gene transcription intended for anti-Parkinson drug design

5. Molecular modeling of Helicobacter pylori arginase and the inhibitor coordination interactions

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