Priyanka Singh, S. S. Islam, H. Ahmad
Feb 15, 2018
Citations
0
Influential Citations
29
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract Nitrosourea plays an important role in the treatment of cancer. N -ethyl- N -nitrosourea, also known as ENU, (chemical formula C 3 H 7 N 3 O 2 ), is a highly potent mutagen. The chemical is an alkylating agent and acts by transferring the ethyl group of ENU to nucleobases (usually thymine) in nucleic acids. The molecular structure of N -ethyl- N -nitrosourea has been elucidated using experimental (FT-IR and FT-Raman) and theoretical (DFT) techniques. APT charges, Mulliken atomic charges, Natural bond orbital, Electrostatic potential, HOMO-LUMO and AIM analysis were performed to identify the reactive sites and charge transfer interactions. Furthermore, to evaluate the anticancer activity of ENU molecular docking studies were carried out against 2JIU protein.