Quantum mechanics/molecular mechanics studies on the excited-state decay mechanisms of cytidine aza-analogues: 5-azacytidine and 2′-deoxy-5-azacytidine in aqueous solution

Abstract

The excited state properties and deactivation pathways of two DNA methylation inhibitors, i.e., 5-azacytidine (5ACyd) and 2′-deoxy-5-azacytidine (5AdCyd) in aqueous solution are comprehensively explored with the QM(CASPT2//CASSCF)/MM protocol.