Spectroscopic, quantum mechanical, electronic excitation properties (Ethanol solvent), DFT investigations and molecular docking analysis of an anti-cancer drug Bendamustine

• Published in: Journal of molecular structure 2022-04, Vol.1253, p.132211, Article 132211
• Main Authors: Ramana, P. Venkata, Sundius, Tom, Muthu, S., Mouli, K. Chandra, Krishna, Y. Rama, Prasad, K. Venkata, Devi, R. Niranjana, Irfan, Ahmad, Santhamma, C
• Format: Article
• Language: English
• Subjects: DFT; Fukui functions; Molecular docking; NBO; Raman
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.132211

•The UV-Visible spectrum was recorded in ethanol solution and inspected with the TD-DFT technique.•The assignment of vibrational modes evaluated with Potential Energy Distribution (PED)•DFT investigations were executed using B3LYP with basis set 6-311++G(d,p).•Electronic characteristics such as HOMO-LUMO energy states, and NBO studies were evaluated.•Molecular docking study was accomplished with a DNA binding protein of Cellular Tumour Antigen P53. In this investigation, optimization geometry of the molecule, FT-IR, FT-Raman, and UV-Vis spectra, vibrational frequencies, assigning of suitable vibrational modes of Bendamustine (an anti-cancer drug) were summarised on the grounds of distribution of potential energy. Spectroscopic investigations are attempted by employing DFT/B3LYP with 6-311++G (d, p) level. The output of the computations was implemented to model the spectra of the Bendamustine, which agrees well with the recorded spectra. The TDFT had been utilized to compute the strengths of oscillators. To ascertain the transfer of charge inside the molecule HOMO and LUMO analytics have been utilized. The NBO investigation has been employed to verify the stability of the molecule by observing internal charge transfer, hyperconjugation, and energy of stabilization. Molecular electrostatic potential and Mulliken's charges were thoroughly studied by using DFT methods. The NLO characteristics of the title drug molecule were investigated with B3LYP and HF basis functionals. The reactive sites and reactivity of the title drug molecule have been extensively studied with help of condensed Fukui functions and global descriptors. The molecular docking investigations of the title drug molecule were executed with the DNA binding protein of Cellular Tumour Antigen P53.