Structural and stability investigation of the anticancer drug cyclophosphamide via quantum chemical calculations: A nanotube drug delivery

Abstract

Cyclophosphamide is a medicine used to interfere with the growth and spread of tumor cells and treat cancers and autoimmune disorders.This work reports the study of anticancer drugs with density functional theory (DFT) and electronic structures.Its structure was optimized with B3LYP/6-311G∗ level in the gas phase and different solvents (SCRF calculation). NBO analysis,NMR parameter,thermodynamic properties,HOMO and LUMO,HOMO-LUMO band gap, and the electronic chemical potential (μ) were calculated. The results indicated that the Cyclophosphamide in water solvent is more stable than the gas phase orother solvents.