Research paperHydrolysis mechanism of anticancer drug LOBAPLATIN (cas 135558-11-1) in aqueous medium under neutral and acidic conditions: A DFT study

Add time:08/21/2019    Source:sciencedirect.com

We have studied the hydrolysis mechanism of LOBAPLATIN (cas 135558-11-1) in aqueous medium under neutral and acidic conditions using density functional theory combining with CPCM model. The stationary states located on potential energy surface were fully optimized and characterised. The rate limiting step in neutral conditions, ring opening reaction with an activation energy of 110.21 kJ mol−1. The completely hydrolysed complex is expected to be the reactive species towards the DNA purine bases. In acidic conditions, ligand detachment is the rate limiting step with an activation energy of 113.82 kJ mol−1. Consequently, monohydrated complex is expected to be the species reacting with DNA.

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