All-atom simulations to studying metallodrugs/target interactions |
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| Affiliation: | 1. Laboratory for Inorganic and Bioinorganic Chemistry, Department of Chemistry, Faculty of Science, University of Sarajevo, 71 000 Sarajevo, Bosnia and Herzegovina;2. NMR Centre, Ruđer Bošković Institute, 10 000 Zagreb, Croatia;3. Laboratory for Chemical and Biological Crystallography, Ruđer Bošković Institute, 10 000 Zagreb, Croatia;1. Department of Basic Pharmaceutical Sciences, Analytical Chemistry Division, Faculty of Pharmacy, Sivas Cumhuriyet University, 58140, Sivas, Turkey;2. Department of Molecular Biology and Genetics, Faculty of Science, Sivas Cumhuriyet University, 58140, Sivas, Turkey;3. Department of Chemistry, Gebze Technical University, Gebze, 41400, Kocaeli, Turkey;1. Dipartimento di Scienze e Tecnologie Biologiche, Chimiche e Farmaceutiche, Università degli studi di Palermo, Viale delle Scienze, Edificio 17, 90128 Palermo, Italy;2. Institute of Inorganic Chemistry, University of Vienna, Waehringerstr. 42, A-1090 Vienna, Austria;3. Research Platform “Translational Cancer Therapy Research”, University of Vienna and Medical University of Vienna, Vienna, Austria;4. CNR-IOM-Democritos National Simulation Center c/o SISSA, via Bonomea 265, 34165 Trieste, Italy |
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| 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. |
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| Keywords: | Molecular dynamics QM/MM Metallo-drugs Cisplatin Ruthenium drugs Gold drugs Metallo-drug discovery |
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