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Insight into eukaryotic topoisomerase II-inhibiting fused heterocyclic compounds in human cancer cell lines by molecular docking

Etoposide is effective as an anti-tumour drug by inhibiting eukaryotic DNA topoisomerase II via establishing a covalent complex with DNA. Unfortunately, its wide therapeutic application is often hindered by multidrug resistance (MDR), low water solubility and toxicity. In our previous study, new der... Full description

Journal Title: SAR and QSAR in Environmental Research: CMTPI 2011: Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (Maribor Slovenia, 03 - 07 September 2011), 01 April 2012, Vol.23(3-4), pp.345-355
Main Author: Taskin, T
Other Authors: Yilmaz, S , Yildiz, I , Yalcin, I , Aki, E
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 1062-936X ; E-ISSN: 1029-046X ; DOI: 10.1080/1062936X.2012.664560
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recordid: informaworld_s10_1080_1062936X_2012_664560
title: Insight into eukaryotic topoisomerase II-inhibiting fused heterocyclic compounds in human cancer cell lines by molecular docking
format: Article
creator:
  • Taskin, T
  • Yilmaz, S
  • Yildiz, I
  • Yalcin, I
  • Aki, E
subjects:
  • Topoisomerase II
  • Benzoxazoles
  • Benzimidazoles
  • Benzothiazoles
  • Molecular Docking
  • Environmental Sciences
  • Anatomy & Physiology
ispartof: SAR and QSAR in Environmental Research: CMTPI 2011: Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (Maribor, Slovenia, 03 - 07 September 2011), 01 April 2012, Vol.23(3-4), pp.345-355
description: Etoposide is effective as an anti-tumour drug by inhibiting eukaryotic DNA topoisomerase II via establishing a covalent complex with DNA. Unfortunately, its wide therapeutic application is often hindered by multidrug resistance (MDR), low water solubility and toxicity. In our previous study, new derivatives of benzoxazoles, benzimidazoles and related fused heterocyclic compounds, which exhibited significant eukaryotic DNA topoisomerase II inhibitory activity, were synthesized and exhibited better inhibitory activity compared with the drug etoposide itself. To expose the binding interactions between the eukaryotic topoisomerase II and the active heterocyclic compounds, docking studies were performed, using the software Discovery Studio 2.1, based on the crystal structure of the Topo IIA-bound G-segment DNA (PDB ID: 2RGR). The research was conducted on a selected set of 31 fused heterocyclic compounds with variation in structure and activity. The structural analyses indicate coordinate...
language: eng
source:
identifier: ISSN: 1062-936X ; E-ISSN: 1029-046X ; DOI: 10.1080/1062936X.2012.664560
fulltext: fulltext
issn:
  • 1062-936X
  • 1062936X
  • 1029-046X
  • 1029046X
url: Link


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titleInsight into eukaryotic topoisomerase II-inhibiting fused heterocyclic compounds in human cancer cell lines by molecular docking
creatorTaskin, T ; Yilmaz, S ; Yildiz, I ; Yalcin, I ; Aki, E
ispartofSAR and QSAR in Environmental Research: CMTPI 2011: Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (Maribor, Slovenia, 03 - 07 September 2011), 01 April 2012, Vol.23(3-4), pp.345-355
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subjectTopoisomerase II ; Benzoxazoles ; Benzimidazoles ; Benzothiazoles ; Molecular Docking ; Environmental Sciences ; Anatomy & Physiology
descriptionEtoposide is effective as an anti-tumour drug by inhibiting eukaryotic DNA topoisomerase II via establishing a covalent complex with DNA. Unfortunately, its wide therapeutic application is often hindered by multidrug resistance (MDR), low water solubility and toxicity. In our previous study, new derivatives of benzoxazoles, benzimidazoles and related fused heterocyclic compounds, which exhibited significant eukaryotic DNA topoisomerase II inhibitory activity, were synthesized and exhibited better inhibitory activity compared with the drug etoposide itself. To expose the binding interactions between the eukaryotic topoisomerase II and the active heterocyclic compounds, docking studies were performed, using the software Discovery Studio 2.1, based on the crystal structure of the Topo IIA-bound G-segment DNA (PDB ID: 2RGR). The research was conducted on a selected set of 31 fused heterocyclic compounds with variation in structure and activity. The structural analyses indicate coordinate...
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Etoposide is effective as an anti-tumour drug by inhibiting eukaryotic DNA topoisomerase II via establishing a covalent complex with DNA. Unfortunately, its wide therapeutic application is often hindered by multidrug resistance (MDR), low water solubility and toxicity. In our previous study, new derivatives of benzoxazoles, benzimidazoles and related fused heterocyclic compounds, which exhibited significant eukaryotic DNA topoisomerase II inhibitory activity, were synthesized and exhibited better inhibitory activity compared with the drug etoposide itself. To expose the binding interactions between the eukaryotic topoisomerase II and the active heterocyclic compounds, docking studies were performed, using the software Discovery Studio 2.1, based on the crystal structure of the Topo IIA-bound G-segment DNA (PDB ID: 2RGR). The research was conducted on a selected set of 31 fused heterocyclic compounds with variation in structure and activity. The structural analyses indicate coordinate...

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Etoposide is effective as an anti-tumour drug by inhibiting eukaryotic DNA topoisomerase II via establishing a covalent complex with DNA. Unfortunately, its wide therapeutic application is often hindered by multidrug resistance (MDR), low water solubility and toxicity. In our previous study, new derivatives of benzoxazoles, benzimidazoles and related fused heterocyclic compounds, which exhibited significant eukaryotic DNA topoisomerase II inhibitory activity, were synthesized and exhibited better inhibitory activity compared with the drug etoposide itself. To expose the binding interactions between the eukaryotic topoisomerase II and the active heterocyclic compounds, docking studies were performed, using the software Discovery Studio 2.1, based on the crystal structure of the Topo IIA-bound G-segment DNA (PDB ID: 2RGR). The research was conducted on a selected set of 31 fused heterocyclic compounds with variation in structure and activity. The structural analyses indicate coordinate...

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doi10.1080/1062936X.2012.664560
urlhttp://www.tandfonline.com/doi/abs/10.1080/1062936X.2012.664560
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date2012-04-01