In silico evolution of substrate selectivity: comparison of organometallic ruthenium complexes with the anticancer drug cisplatin.
A comparative quantum chemical approach helps to clarify how the selectivity of anticancer metallopharmaceuticals towards potential biological targets can be controlled by metal and ligands.
Deubel
Dirk V
DV
ETH Zurich, USI Campus, Computational Science, Via Guiseppe Buffi 13, CH-6900, Lugano, Switzerland. metals-in-medicine@phys.chem.ethz.ch
Lau
Justin Kai-Chi
JK
D000970:Antineoplastic Agents / Q000737:chemistry*; D002945:Cisplatin / Q000737:chemistry*; D003198:Computer Simulation; D008024:Ligands; D008956:Models, Chemical; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*; D013329:Structure-Activity Relationship
D000970:Antineoplastic Agents; D008024:Ligands; D009942:Organometallic Compounds; D012428:Ruthenium; D002945:Cisplatin