Abstract
In this research, a theoretical study on the structural properties and reactivity of the Melphalan anticancer drug with G0 polyamidoamine dendrimer is provided in both phases of the gas and solvent. Computational simulations for the Melphalan, dendrimer and molphalan-dendrimer were performed at the level of B3LYP/6-31G using Gaussian 09. The reaction between Melphalan and polyamidoamine is based on EDC-NHS Cross-linking. In order to describe the nature of the reaction and the binding properties between of the melphalan drug and G0 dendrimer, molecular orbitals (HOMO and LUMO), natural bond orbital analysis (NBO), topological analysis, global reactivity parameters, analysis of bond length and bond order, and density of states was calculated and compared in both phases of gas and solvent.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
