Prediction of dual agents as an activator of mutant p53 and inhibitor of Hsp90 by docking, molecular dynamic simulation and virtual screening
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- 作者：Maryam Abbasia ; b ; mabbasi@pharm.mui.ac.ir" class="auth_mail" title="E-mail the corresponding author ; Hojjat Sadeghi-Aliabadia ; sadeghi@pharm.mui.ac.ir" class="auth_mail" title="E-mail the corresponding author ; Farshid Hassanzadeha ; Massoud Amanloub ; amanlou@tums.ac.ir" class="auth_mail" title="E-mail the corresponding author
- 关键词：Hsp90 ; heat shock protein90 ; MDs ; molecular dynamic simulations ; Rg ; radius of gyration ; RMSD ; root mean square deviation ; RMSF ; root mean square fluctuation ; VS ; virtual screening
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2015
- 出版时间：September 2015
- 年：2015
- 卷：61
- 期：Complete
- 页码：186-195
- 全文大小：4436 K
文摘
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The new ligand was confirmed as a dual agent by molecular docking study and molecular dynamic simulations.
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Results were evaluated by molecular dynamic simulations on an Hsp90 pyrazole inhibitor and a p53 pyrazole activator that those activities had been confirmed through experimental research.
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A virtual screening was performed on ZINC database and a set of new dual agents has been proposed.
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These compounds show that substitution of pyrrole ring or any other group at position 3 of pyrazole ring is not necessary for the key interactions in two proteins.
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Phenyl segment at position 4 or 5 of pyrazole ring is important for hydrophobic interactions in both of them.