Molecular Docking Analysis of Steroid-based Copper Transporter 1 Inhibitors

Publication type:
Journal article
Metadata:
Autoren
  • Onat Kadioglu
  • Julianna Serly
  • Ean-Jeong Seo
  • Iren Vincze
  • Csaba Somlai
  • Mohamed EM Saeed
  • Jozsef Molnar
  • Thomas Efferth
Autoren-URL
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000367447400020&DestLinkType=FullRecord&DestApp=WOS_CPL
eISSN
1791-7530
Externe Identifier
  • Clarivate Analytics Document Solution ID: CZ9WH
  • PubMed Identifier: 26637863
ISSN
0250-7005
Ausgabe der Veröffentlichung
12
Zeitschrift
ANTICANCER RESEARCH
Schlüsselwörter
  • Cancer
  • drug resistance
  • copper transporter
  • molecular docking
Paginierung
6505 - 6508
Datum der Veröffentlichung
2015
Status
Published
Titel
Molecular Docking Analysis of Steroid-based Copper Transporter 1 Inhibitors
Sub types
  • Article
Ausgabe der Zeitschrift
35

Data source: Web of Science (Lite)

Other metadata sources:
Abstract
Copper transporter 1 (CTR1) represents an important determinant of cisplatin resistance. A series of 35 semi-substituted steroids were recently investigated on cisplatin-resistant CTR1-expressing A2780cis ovarian carcinoma cells as well as their parental sensitive counterparts regarding their cytotoxic and resistance-reversing features. In the present investigation, three compounds ( 4: , 5: , 25: ) were selected for molecular docking analysis on the homology-modelled human CTR1 transmembrane domain. Steroids 4: , 5: and 25: interacted with CTR1 at a similar docking pose and with even higher binding affinities than the known CTR1 inhibitor, cimetidine. Applying the defined docking mode, the binding energies were found to be -7.15±<0.001 kcal/mol (compound 4: ), -8.71±0.06 kcal/mol (compound 5: ), -7.63±0.01 kcal/mol (compound 25: ), and -5.05±0.02 kcal/mol (for cimetidine). These steroids have the potential for further development as CTR1 inhibitors overcoming cisplatin resistance.
Addresses
  • Department of Pharmaceutical Biology, Johannes Gutenberg University, Mainz, Germany.
Autoren
  • Onat Kadioglu
  • Julianna Serly
  • Ean-Jeong Seo
  • Irén Vincze
  • Csaba Somlai
  • Mohamed EM Saeed
  • József Molnár
  • Thomas Efferth
eISSN
1791-7530
Externe Identifier
  • PubMed Identifier: 26637863
Open access
false
ISSN
0250-7005
Ausgabe der Veröffentlichung
12
Zeitschrift
Anticancer research
Schlüsselwörter
  • Humans
  • Neoplasms
  • Cation Transport Proteins
  • Drug Delivery Systems
  • Drug Resistance
  • Molecular Docking Simulation
  • Copper Transporter 1
Sprache
eng
Medium
Print
Paginierung
6505 - 6508
Datum der Veröffentlichung
2015
Status
Published
Datum der Datenerfassung
2015
Titel
Molecular Docking Analysis of Steroid-based Copper Transporter 1 Inhibitors.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
35

Data source: Europe PubMed Central

Abstract
Copper transporter 1 (CTR1) represents an important determinant of cisplatin resistance. A series of 35 semi-substituted steroids were recently investigated on cisplatin-resistant CTR1-expressing A2780cis ovarian carcinoma cells as well as their parental sensitive counterparts regarding their cytotoxic and resistance-reversing features. In the present investigation, three compounds ( 4: , 5: , 25: ) were selected for molecular docking analysis on the homology-modelled human CTR1 transmembrane domain. Steroids 4: , 5: and 25: interacted with CTR1 at a similar docking pose and with even higher binding affinities than the known CTR1 inhibitor, cimetidine. Applying the defined docking mode, the binding energies were found to be -7.15±<0.001 kcal/mol (compound 4: ), -8.71±0.06 kcal/mol (compound 5: ), -7.63±0.01 kcal/mol (compound 25: ), and -5.05±0.02 kcal/mol (for cimetidine). These steroids have the potential for further development as CTR1 inhibitors overcoming cisplatin resistance.
Autoren
  • Onat Kadioglu
  • Julianna Serly
  • Ean-Jeong Seo
  • Irén Vincze
  • Csaba Somlai
  • Mohamed EM Saeed
  • József Molnár
  • Thomas Efferth
Autoren-URL
https://www.ncbi.nlm.nih.gov/pubmed/26637863
eISSN
1791-7530
Ausgabe der Veröffentlichung
12
Zeitschrift
Anticancer Res
Schlüsselwörter
  • Cancer
  • copper transporter
  • drug resistance
  • molecular docking
  • Cation Transport Proteins
  • Copper Transporter 1
  • Drug Delivery Systems
  • Drug Resistance
  • Humans
  • Molecular Docking Simulation
  • Neoplasms
Sprache
eng
Country
Greece
Paginierung
6505 - 6508
PII
35/12/6505
Datum der Veröffentlichung
2015
Status
Published
Datum, an dem der Datensatz öffentlich gemacht wurde
2016
Titel
Molecular Docking Analysis of Steroid-based Copper Transporter 1 Inhibitors.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
35

Data source: PubMed

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