Simulational and theoretical study of electron scattering cross section by Chlormethine-DNA complex

Studying phenomena happening in therapies to conquer cancer has been the aim of extensive research projects in recent years. One of the most practical treatments is utilizing electrons as interacting particles in body tissues. So, studying electron interactions with biological molecules is highly important. Chlormethine as an alkylating agent has always been used since the initial era of cancer chemotherapy. The drug makes interstrand and intrastrand covalent cross-links between two constituents in DNA. In this paper the physical interaction of electrons with Chlormethine drug was reported for the first time. Molecular dynamic (MD) simulations and free energy calculations were carried out to investigate near approach binding of the drug with DNA. Electron scattering cross sections on the system of DNA bases along with Chlormethine as an anticancer drug taken from MD simulations are studied in this paper. Calculations include relativistic Dirac partial-wave which is combined with a local interaction potential. Electron scattering is modelled by the independent atom model (IAM) considering a screening corrected coefficient over an energy range.

Automated summary

Studying the interaction between electrons and biological molecules has become increasingly important in recent years in the field of cancer therapy. This paper reports the physical interaction between electrons and the anti-cancer drug Hexamethine for the first time, and investigates the near approach binding of the drug with DNA using molecular dynamic simulations. The electron scattering cross sections on the system of DNA bases along with Hexamethine from the simulations were studied.