2015
DOI: 10.1016/j.jmgm.2015.08.001
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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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Cited by 16 publications
(9 citation statements)
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“…The docking procedure was done by AutoDock 4.2 and the .dlg file was generated. All of the runs were ranked by the maximum number of clusters and the lowest binding energy and were analyzed to find the best conformation of the ligand with key residues in the active site of the protein by Accelrys Discovery Studio 2.5 [25] and PyMOL software [26]. …”
Section: Methodsmentioning
confidence: 99%
See 1 more Smart Citation
“…The docking procedure was done by AutoDock 4.2 and the .dlg file was generated. All of the runs were ranked by the maximum number of clusters and the lowest binding energy and were analyzed to find the best conformation of the ligand with key residues in the active site of the protein by Accelrys Discovery Studio 2.5 [25] and PyMOL software [26]. …”
Section: Methodsmentioning
confidence: 99%
“…The pKa for residues of protein were obtained by the PROPKA 3.1 web server to determined which residue was more possible to embrace nonstandard ionization states [28]. The key crystallographic water molecules in the active site were kept [25]. The GROMOS96 54a7 force field and the simple point charges (SPC) water model were used to create protein topology parameters.…”
Section: Methodsmentioning
confidence: 99%
“…Each docking job was carried out by 100 runs. All other parameters and the docking validation were performed using previously published methods ( 22 ).…”
Section: Methodsmentioning
confidence: 99%
“…However, these target proteins encompass many elevated or transmuted carcinogenic proteins, including p53 and hTERT, some of which are associated with cancer characteristics [ 48 , 49 ]. These customer proteins in tumour generation, growth, invasion, and metastasis make HSP90 an appealing therapeutic cancer target [ 50 , 51 ]. The overexpression of HSP90 has been observed in patients with cancer, and it has been observed that HSP90 triggers the unstable harmful kinase functions, which enhance carcinogenesis [ 52 , 53 ].…”
Section: Overview Of Some Cancer Therapeutic Targets For Drug Discoverymentioning
confidence: 99%