PT - JOURNAL ARTICLE AU - ONAT KADIOGLU AU - JULIANNA SERLY AU - EAN-JEONG SEO AU - IRÉN VINCZE AU - CSABA SOMLAI AU - MOHAMED E.M. SAEED AU - JÓZSEF MOLNÁR AU - THOMAS EFFERTH TI - Molecular Docking Analysis of Steroid-based Copper Transporter 1 Inhibitors DP - 2015 Dec 01 TA - Anticancer Research PG - 6505--6508 VI - 35 IP - 12 4099 - http://ar.iiarjournals.org/content/35/12/6505.short 4100 - http://ar.iiarjournals.org/content/35/12/6505.full SO - Anticancer Res2015 Dec 01; 35 AB - 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.