6533b7d1fe1ef96bd125c46c
RESEARCH PRODUCT
All-atom simulations to studying metallodrugs/target interactions.
Pavel JanošAngelo SpinelloAlessandra Magistratosubject
0301 basic medicineComputer scienceAntineoplastic AgentsMetallo-drug discoveryMolecular dynamicsMolecular Dynamics Simulation010402 general chemistry01 natural sciencesBiochemistryQM/MMAnalytical Chemistry03 medical and health sciencesComputational ChemistryCoordination ComplexesHumansMetallo-drugscomputer.file_format0104 chemical sciences030104 developmental biologyMetalsAtom (standard)Ruthenium drugsQuantum TheoryGold drugsBiochemical engineeringCisplatincomputerdescription
Abstract Metallodrugs are extensively used to treat and diagnose distinct disease types. The unique physical–chemical properties of metal ions offer tantalizing opportunities to tailor effective scaffolds for selectively targeting specific biomolecules. Modern experimental techniques have collected a large body of structural data concerning the interactions of metallodrugs with their biomolecular targets, although being unable to exhaustively assess the molecular basis of their mechanism of action. In this scenario, the complementary use of accurate computational methods allows uncovering the minutiae of metallodrugs/targets interactions and their underlying mechanism of action at an atomic-level of detail. This knowledge is increasingly perceived as an invaluable requirement to rationally devise novel and selective metallodrugs. Building on literature studies, selected largely from the last 2 years, this compendium encompasses a cross-section of the current role, advances, and challenges met by computer simulations to decipher the mechanistic intricacies of prototypical metallodrugs.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-04-01 | Current opinion in chemical biology |