caa a22 4500 605487561 CHVBK 20210128100451.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00214-015-1724-5 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1724-5 Photoactivatable platinum(II) compounds: in search of novel anticancer drugs [Elektronische Daten] [José Cerón-Carrasco, Denis Jacquemin] Photoactivated chemotherapy is a promising clinical alternative to focus the action of a drug in a tumoral region while sparing undamaged tissues. However, the phototherapeutic window is rather narrow (620-850nm), so that any novel photoactivatable drug needs to be excited within that range. In the present work, we asses the potential performances of several novel photoactivatable platinum-based anticancer drugs by means of calculations. Indeed, a panel of theoretical levels, including molecular dynamics simulations, density functional theory and its time-dependent counterpart, are used to determine drug-DNA adduct structures as well as to compute their optical properties. The reported data provide comprehensive insights into the design of improved platinum(II) drugs able to induce a direct reaction of the metallic center with DNA upon irradiation in the phototherapeutic window. Springer-Verlag Berlin Heidelberg, 2015 Chemotherapy nationallicence Metallodrugs nationallicence Photoactivation nationallicence DNA nationallicence Quantum chemistry nationallicence TD-DFT nationallicence Cerón-Carrasco José Bioinformatics and High Performance Computing Research Group (BIO-HPC), Computer Science Department, Universidad Católica San Antonio de Murcia (UCAM), Campus de los Jerónimos, 30107, Murcia, Spain aut Jacquemin Denis CEISAM UMR CNRS 6230, Université de Nantes, 2, rue de la Houssinière, BP 92208, 44322, Nantes Cedex 3, France aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-8 1432-881X 134:12<1 2015 134 214 https://doi.org/10.1007/s00214-015-1724-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1724-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Cerón-Carrasco José Bioinformatics and High Performance Computing Research Group (BIO-HPC), Computer Science Department, Universidad Católica San Antonio de Murcia (UCAM), Campus de los Jerónimos, 30107, Murcia, Spain aut NATIONALLICENCE 700 1- Jacquemin Denis CEISAM UMR CNRS 6230, Université de Nantes, 2, rue de la Houssinière, BP 92208, 44322, Nantes Cedex 3, France aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-8 1432-881X 134:12<1 2015 134 214